[gpaw-users] PZ-SIC calculations
Niranjan Ilawe
niranjan305 at gmail.com
Mon Nov 21 18:40:33 CET 2016
Hi Everyone,
I am trying to understand the Perdew Zunger -SIC calculations applied to
optimize the geometry of a simple cation. I have used the 'PBE-PZ-SIC' in
this case.
I am however having difficulty in interpreting what the final output means.
In the final file, I see a line that says,
Free Energy: -63.119549
Does this energy already include the self interaction correction? Or do I
need to add to this the SIC energy value that appears a few lines later.
e.g.
Total SIC energy : 10.92831
I have attached my input and output file for your reference.
Thanks,
*Niranjan Ilawe*
PhD Candidate
University of California, Riverside
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 1.0.1b1
|___|_|
User: nilaw001 at comet-04-15.sdsc.edu
Date: Sat Nov 19 16:07:12 2016
Arch: x86_64
Pid: 29481
Python: 2.7.10
gpaw: /home/jpg/opt/comet/gpaw/lib/python2.7/site-packages/gpaw
_gpaw: /home/jpg/opt/comet/gpaw/bin/gpaw-python
ase: /oasis/scratch/comet/jpg/temp_project/ase/build/lib/python2.7/site-packages/ase (version 3.9.1.4567)
numpy: /opt/python/lib/python2.7/site-packages/numpy (version 1.10.0)
scipy: Not available
units: Angstrom and eV
cores: 24
Memory estimate
---------------
Process memory now: 81.03 MiB
Calculator 7.80 MiB
Density 2.16 MiB
Arrays 1.31 MiB
Localized functions 0.48 MiB
Mixer 0.36 MiB
Hamiltonian 1.75 MiB
Arrays 0.98 MiB
XC 0.00 MiB
Poisson 0.73 MiB
vbar 0.04 MiB
Wavefunctions 3.89 MiB
Arrays psit_nG 1.22 MiB
Eigensolver 1.40 MiB
Projections 0.00 MiB
Projectors 0.05 MiB
Overlap op 1.23 MiB
Positions:
0 C 3.2992 2.4923 4.4534
1 C 4.7006 2.4922 4.4540
2 C 5.4014 3.7058 4.4534
3 C 4.7008 4.9195 4.4522
4 C 3.2994 4.9196 4.4517
5 C 2.5986 3.7060 4.4523
6 H 2.7642 1.5657 4.4539
7 H 5.2356 1.5655 4.4548
8 H 6.4714 3.7057 4.4538
9 H 5.2358 5.8461 4.4518
10 H 1.5286 3.7060 4.4519
11 H 2.4248 6.4345 3.5452
12 O 2.5845 6.1580 4.4505
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OC C H |
| |H CH C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 16:07:13 +2.18 -49.398318 0 18 +1.0000
iter: 2 16:07:13 +0.65 -81.792044 0 +1.0000
iter: 3 16:07:13 -0.61 -82.598221 0 +1.0000
iter: 4 16:07:44 -0.04 -0.63 -68.541341 0 7 +1.0000
iter: 5 16:07:55 -0.52 -0.64 -65.681369 0 8 +1.0000
iter: 6 16:08:06 +0.66 -0.71 -56.752541 0 11 +1.0000
iter: 7 16:08:17 -0.19 -1.18 -60.744912 0 6 +1.0000
iter: 8 16:08:28 -0.08 -1.12 -62.554119 0 9 +1.0000
iter: 9 16:08:39 +0.07 -0.96 -59.460303 0 9 +1.0000
iter: 10 16:08:50 -0.13 -1.34 -59.630824 0 8 +1.0000
iter: 11 16:09:01 -0.24 -1.82 -60.491051 0 8 +1.0000
iter: 12 16:09:12 -0.16 -1.35 -59.852105 0 8 +1.0000
iter: 13 16:09:23 -0.88 -1.82 -60.362465 0 8 +1.0000
iter: 14 16:09:34 -1.24 -1.60 -60.211592 0 7 +1.0000
iter: 15 16:09:45 -1.96 -1.90 -60.257985 0 5 +1.0000
iter: 16 16:10:58 -1.38 -1.86 -60.249767 0 6 +1.0000
iter: 17 16:11:35 -1.02 -2.03 -60.218915 0 7 +1.0000
iter: 18 16:12:07 -1.53 -1.98 -60.275098 0 6 +1.0000
iter: 19 16:13:21 -1.77 -2.17 -60.296754 0 5 +1.0000
iter: 20 16:13:46 -1.78 -2.10 -60.277967 0 6 +1.0000
iter: 21 16:13:57 -2.52 -2.24 -60.287422 0 5 +1.0000
iter: 22 16:14:15 -2.17 -2.22 -60.289749 0 6 +1.0000
iter: 23 16:14:32 -2.01 -2.20 -60.299759 0 6 +1.0000
iter: 24 16:15:05 -2.18 -2.13 -60.287169 0 6 +1.0000
iter: 25 16:15:45 -2.25 -2.26 -60.292501 0 5 +1.0000
iter: 26 16:16:09 -2.71 -2.24 -60.295377 0 5 +1.0000
iter: 27 16:16:20 -2.91 -2.24 -60.294569 0 5 +1.0000
iter: 28 16:16:31 -3.17 -2.30 -60.295360 0 5 +1.0000
iter: 29 16:16:41 -3.30 -2.31 -60.295678 0 5 +1.0000
iter: 30 16:17:13 -3.05 -2.30 -60.296212 0 6 +1.0000
iter: 31 16:17:24 -3.42 -2.34 -60.296787 0 4 +1.0000
iter: 32 16:17:35 -2.87 -2.35 -60.296234 0 5 +1.0000
iter: 33 16:17:45 -2.92 -2.36 -60.296292 0 5 +1.0000
iter: 34 16:17:56 -3.50 -2.40 -60.297135 0 4 +1.0000
iter: 35 16:18:20 -3.80 -2.42 -60.296997 0 4 +1.0000
iter: 36 16:18:30 -3.90 -2.42 -60.296798 0 4 +1.0000
iter: 37 16:18:41 -3.17 -2.45 -60.296336 0 6 +1.0000
iter: 38 16:18:52 -3.68 -2.58 -60.297119 0 4 +1.0000
iter: 39 16:19:03 -3.68 -2.54 -60.297503 0 5 +1.0000
iter: 40 16:19:13 -3.68 -2.50 -60.297276 0 5 +1.0000
iter: 41 16:19:45 -3.76 -2.56 -60.296442 0 4 +1.0000
iter: 42 16:19:56 -3.76 -2.58 -60.296409 0 4 +1.0000
iter: 43 16:20:34 -3.85 -2.63 -60.296314 0 4 +1.0000
iter: 44 16:20:45 -4.08 -2.65 -60.296885 0 5 +1.0000
iter: 45 16:20:56 -4.26 -2.64 -60.297398 0 4 +1.0000
iter: 46 16:21:36 -3.35 -2.60 -60.296065 0 5 +1.0000
iter: 47 16:21:46 -3.83 -2.68 -60.296401 0 4 +1.0000
iter: 48 16:21:57 -3.51 -2.70 -60.297077 0 5 +1.0000
iter: 49 16:22:08 -3.99 -2.71 -60.296670 0 4 +1.0000
iter: 50 16:22:40 -4.02 -2.82 -60.296400 0 4 +1.0000
iter: 51 16:23:04 -4.20 -2.90 -60.296693 0 4 +1.0000
iter: 52 16:23:22 -3.56 -2.87 -60.296157 0 5 +1.0000
iter: 53 16:23:33 -3.71 -2.83 -60.296274 0 4 +1.0000
iter: 54 16:23:43 -3.88 -2.92 -60.296281 0 4 +1.0000
iter: 55 16:23:54 -4.12 -2.97 -60.296468 0 4 +1.0000
iter: 56 16:24:57 -4.18 -2.94 -60.296396 0 4 +1.0000
iter: 57 16:25:29 -3.90 -2.98 -60.296428 0 4 +1.0000
iter: 58 16:25:40 -4.45 -3.11 -60.296513 0 4 +1.0000
iter: 59 16:26:18 -4.67 -3.16 -60.296473 0 3 +1.0000
iter: 60 16:26:29 -4.88 -3.19 -60.296521 0 4 +1.0000
iter: 61 16:27:01 -4.53 -3.22 -60.296517 0 4 +1.0000
iter: 62 16:27:18 -3.90 -3.23 -60.296291 0 4 +1.0000
iter: 63 16:27:29 -4.40 -3.53 -60.296427 0 2 +1.0000
iter: 64 16:27:47 -4.73 -3.35 -60.296439 0 2 +1.0000
iter: 65 16:28:07 -5.17 -3.25 -60.296476 0 3 +1.0000
iter: 66 16:28:24 -5.24 -3.26 -60.296493 0 3 +1.0000
iter: 67 16:28:35 -5.29 -3.22 -60.296498 0 3 +1.0000
iter: 68 16:28:46 -4.76 -3.18 -60.296444 0 4 +1.0000
iter: 69 16:29:07 -4.95 -3.29 -60.296416 0 3 +1.0000
iter: 70 16:29:28 -4.89 -3.34 -60.296447 0 4 +1.0000
iter: 71 16:29:39 -5.29 -3.29 -60.296428 0 2 +1.0000
iter: 72 16:30:27 -4.50 -3.28 -60.296426 0 4 +1.0000
iter: 73 16:30:38 -5.02 -3.35 -60.296485 0 3 +1.0000
iter: 74 16:31:09 -5.04 -3.35 -60.296469 0 4 +1.0000
iter: 75 16:31:27 -5.33 -3.40 -60.296489 0 3 +1.0000
iter: 76 16:31:38 -5.22 -3.40 -60.296458 0 3 +1.0000
iter: 77 16:31:49 -4.92 -3.41 -60.296444 0 3 +1.0000
iter: 78 16:32:06 -4.66 -3.46 -60.296485 0 3 +1.0000
iter: 79 16:32:34 -4.52 -3.54 -60.296400 0 4 +1.0000
iter: 80 16:32:45 -4.45 -3.56 -60.296317 0 4 +1.0000
iter: 81 16:32:56 -5.26 -3.93 -60.296377 0 3 +1.0000
iter: 82 16:33:06 -5.65 -4.02 -60.296208 0 1 +1.0000
iter: 83 16:33:17 -5.53 -3.91 -60.296383 0 3 +1.0000
iter: 84 16:33:48 -5.68 -3.90 -60.296331 0 3 +1.0000
iter: 85 16:33:52 -6.01 -3.83 -60.296392 0 2 +1.0000
iter: 86 16:34:03 -5.59 -3.83 -60.296379 0 1 +1.0000
iter: 87 16:34:20 -5.99 -3.79 -60.296376 0 2 +1.0000
iter: 88 16:34:38 -6.11 -3.77 -60.296396 0 2 +1.0000
iter: 89 16:34:56 -5.82 -3.76 -60.296331 0 3 +1.0000
iter: 90 16:35:06 -5.99 -3.78 -60.296379 0 3 +1.0000
iter: 91 16:35:17 -4.99 -3.78 -60.296437 0 3 +1.0000
iter: 92 16:35:38 -5.48 -3.59 -60.296311 0 3 +1.0000
iter: 93 16:35:49 -5.03 -3.69 -60.296275 0 3 +1.0000
iter: 94 16:35:59 -5.67 -3.80 -60.296374 0 3 +1.0000
iter: 95 16:36:03 -6.18 -3.83 -60.296367 0 2 +1.0000
iter: 96 16:36:14 -5.76 -3.83 -60.296348 0 3 +1.0000
iter: 97 16:36:18 -4.79 -3.85 -60.296489 0 3 +1.0000
iter: 98 16:36:28 -5.21 -3.65 -60.296434 0 2 +1.0000
iter: 99 16:36:56 -5.50 -3.54 -60.296356 0 3 +1.0000
iter: 100 16:37:07 -5.80 -3.61 -60.296353 0 3 +1.0000
iter: 101 16:37:11 -6.32 -3.69 -60.296439 0 1 +1.0000
iter: 102 16:37:15 -6.35 -3.70 -60.296443 0 2 +1.0000
iter: 103 16:37:18 -5.70 -3.65 -60.296336 0 3 +1.0000
iter: 104 16:37:22 -5.09 -3.77 -60.296315 0 3 +1.0000
iter: 105 16:37:33 -5.52 -3.94 -60.296415 0 2 +1.0000
iter: 106 16:37:37 -5.96 -3.96 -60.296369 0 2 +1.0000
iter: 107 16:37:41 -6.11 -3.99 -60.296417 0 2 +1.0000
iter: 108 16:37:44 -5.66 -4.02 -60.296381 0 3 +1.0000
iter: 109 16:37:55 -5.97 -3.96 -60.296283 0 2 +1.0000
iter: 110 16:37:59 -5.46 -4.10 -60.296330 0 3 +1.0000
iter: 111 16:38:10 -5.43 -4.06 -60.296380 0 3 +1.0000
iter: 112 16:38:13 -6.18 -4.21 -60.296315 0 2 +1.0000
iter: 113 16:38:17 -6.70 -4.31 -60.296313 0 2 +1.0000
iter: 114 16:38:21 -6.50 -4.38 -60.296377 0 2 +1.0000
iter: 115 16:38:25 -5.79 -4.22 -60.296322 0 3 +1.0000
iter: 116 16:38:29 -5.94 -4.36 -60.296347 0 3 +1.0000
iter: 117 16:38:32 -6.63 -4.42 -60.296293 0 2 +1.0000
iter: 118 16:38:36 -6.82 -4.75 -60.296222 0 1 +1.0000
iter: 119 16:38:40 -7.13 -4.92 -60.296376 0 1 +1.0000
iter: 120 16:38:44 -7.20 -4.86 -60.296290 0 1 +1.0000
iter: 121 16:38:48 -7.13 -4.74 -60.296275 0 1 +1.0000
iter: 122 16:38:51 -7.16 -4.56 -60.296311 0 1 +1.0000
iter: 123 16:38:55 -7.26 -4.51 -60.296358 0 1 +1.0000
iter: 124 16:38:59 -7.34 -4.49 -60.296347 0 1 +1.0000
iter: 125 16:39:03 -7.39 -4.48 -60.296325 0 1 +1.0000
iter: 126 16:39:13 -7.24 -4.45 -60.296354 0 1 +1.0000
iter: 127 16:39:17 -7.30 -4.41 -60.296368 0 1 +1.0000
iter: 128 16:39:20 -7.31 -4.43 -60.296384 0 1 +1.0000
iter: 129 16:39:24 -7.40 -4.46 -60.296342 0 1 +1.0000
iter: 130 16:39:28 -6.47 -4.45 -60.296338 0 3 +1.0000
iter: 131 16:39:32 -6.68 -4.57 -60.296271 0 2 +1.0000
iter: 132 16:39:36 -6.74 -4.59 -60.296354 0 2 +1.0000
iter: 133 16:39:39 -7.18 -4.53 -60.296324 0 2 +1.0000
iter: 134 16:39:43 -7.44 -4.66 -60.296341 0 1 +1.0000
------------------------------------
Converged After 134 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +65.603351
Potential: -72.144552
External: +0.000000
XC: -55.097907
Entropy (-ST): -0.000000
Local: +1.342767
-------------------------
Free Energy: -60.296341
Zero Kelvin: -60.296341
Fermi Level: -12.41361
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -34.72247 1.00000 -34.52761 1.00000
1 -30.51898 1.00000 -30.44386 1.00000
2 -27.60894 1.00000 -27.52638 1.00000
3 -27.51619 1.00000 -27.42792 1.00000
4 -23.86696 1.00000 -23.95952 1.00000
5 -23.72404 1.00000 -23.53699 1.00000
6 -21.73833 1.00000 -21.65972 1.00000
7 -20.59306 1.00000 -20.47032 1.00000
8 -20.06813 1.00000 -20.16629 1.00000
9 -19.21236 1.00000 -19.15061 1.00000
10 -18.63844 1.00000 -18.65307 1.00000
11 -18.43668 1.00000 -17.99825 1.00000
12 -17.24059 1.00000 -17.06414 1.00000
13 -16.84947 1.00000 -16.93236 1.00000
14 -16.71838 1.00000 -15.72925 1.00000
15 -14.99101 1.00000 -14.85430 1.00000
16 -14.35131 1.00000 -13.28470 1.00000
17 -13.36238 1.00000 -11.54251 0.00000
18 -7.28643 0.00000 -6.74598 0.00000
19 -7.00893 0.00000 -6.50488 0.00000
20 -3.96234 0.00000 -3.77737 0.00000
21 -3.22275 0.00000 -2.87453 0.00000
22 -2.96980 0.00000 -2.73988 0.00000
23 -2.10035 0.00000 -1.98235 0.00000
24 -1.49324 0.00000 -1.39299 0.00000
25 -1.24971 0.00000 -1.30539 0.00000
26 -0.65494 0.00000 -1.08561 0.00000
27 0.22464 0.00000 -0.78094 0.00000
28 0.89484 0.00000 0.15118 0.00000
29 1.17761 0.00000 0.86927 0.00000
30 2.16954 0.00000 1.77131 0.00000
31 2.32575 0.00000 2.18310 0.00000
32 5.17894 0.00000 5.37490 0.00000
33 7.44702 0.00000 7.45462 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.791, 6.347, 4.579): 6.203 -5.498
1 ( 1.912, 3.711, 4.454): 4.929 -4.594
2 ( 5.046, 5.527, 4.456): 4.905 -4.688
3 ( 4.067, 2.578, 4.123): 4.173 -3.782
4 ( 5.049, 3.086, 4.470): 5.149 -4.956
5 ( 5.033, 4.311, 4.503): 5.116 -4.957
6 ( 3.986, 4.933, 4.487): 5.187 -5.046
7 ( 2.949, 3.104, 4.472): 5.117 -4.921
8 ( 2.886, 5.632, 4.418): 5.647 -5.236
9 ( 2.949, 1.897, 4.452): 4.942 -4.574
10 ( 6.092, 3.705, 4.458): 4.941 -4.609
11 ( 5.050, 1.905, 4.455): 4.958 -4.590
12 ( 2.520, 6.274, 3.946): 5.964 -5.392
13 ( 2.984, 4.314, 4.709): 4.791 -4.539
14 ( 4.048, 2.555, 4.760): 4.398 -4.028
15 ( 2.306, 6.072, 4.577): 6.160 -5.520
16 ( 4.830, 4.241, 4.342): 3.194 -2.650
17 ( 3.072, 4.249, 4.128): 3.861 -3.438
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.323, 6.043, 4.569): 5.995 -5.340
1 ( 5.048, 5.530, 4.447): 4.909 -4.693
2 ( 1.909, 3.711, 4.457): 4.934 -4.602
3 ( 5.048, 3.101, 4.440): 5.174 -4.993
4 ( 4.000, 2.496, 4.464): 5.170 -4.965
5 ( 2.961, 3.109, 4.505): 5.116 -4.931
6 ( 2.948, 4.322, 4.469): 5.218 -5.066
7 ( 3.994, 4.929, 4.449): 5.213 -5.081
8 ( 2.882, 5.633, 4.397): 5.625 -5.202
9 ( 6.093, 3.704, 4.447): 4.943 -4.611
10 ( 5.029, 4.309, 4.326): 5.031 -4.863
11 ( 5.055, 1.893, 4.455): 4.974 -4.608
12 ( 2.537, 6.252, 3.961): 5.799 -5.205
13 ( 2.948, 1.897, 4.458): 4.944 -4.578
14 ( 4.929, 4.212, 4.633): 3.338 -2.844
15 ( 2.818, 6.315, 4.572): 6.013 -5.294
16 ( 3.118, 3.143, 4.343): 3.232 -2.710
--------------------------------------------------
Total SIC energy : 12.66205
Stabilizing potential: 0.00000
Center of Charge: [ 3.95407997 3.69735133 4.15814724]
Total Magnetic Moment: 1.000000
Spin contamination: 0.079573 electrons
Local Magnetic Moments:
0 0.00313955640241
1 0.374255684818
2 0.00763640883003
3 0.0651363179057
4 0.335265428829
5 0.0640201905961
6 -0.000662270021614
7 -0.0106440108685
8 -0.000972114697167
9 -0.00261763756464
10 -0.00214784518529
11 0.0283634126175
12 0.139226878339
Forces in eV/Ang:
0 C -0.77867 1.84963 -0.13080
1 C -0.67873 0.38265 -0.08668
2 C -0.92634 2.62740 -0.14901
3 C 2.14087 -1.67490 0.02278
4 C -2.32132 2.36323 -0.52068
5 C 0.58056 -1.36423 0.03521
6 H -0.10526 0.28201 -0.04611
7 H 0.11128 0.17726 0.00342
8 H -0.30685 0.08220 -0.04700
9 H 0.07644 0.17540 -0.01148
10 H 0.28016 0.09536 0.00263
11 H 0.01781 -0.09580 -0.22834
12 O 2.79898 -6.47433 0.07019
Positions:
0 C 3.2948 2.5028 4.4527
1 C 4.6968 2.4943 4.4535
2 C 5.3961 3.7207 4.4525
3 C 4.7129 4.9100 4.4524
4 C 3.2862 4.9330 4.4487
5 C 2.6019 3.6982 4.4525
6 H 2.7636 1.5673 4.4536
7 H 5.2362 1.5665 4.4548
8 H 6.4697 3.7062 4.4535
9 H 5.2363 5.8471 4.4517
10 H 1.5302 3.7066 4.4519
11 H 2.4249 6.4340 3.5439
12 O 2.6003 6.1213 4.4509
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OC C H |
| |H CH C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 16:40:15 +0.96 -58.174299 0 14 +1.0000
iter: 2 16:40:26 -0.33 -1.42 -61.553122 0 5 +1.0000
iter: 3 16:40:37 -1.08 -1.38 -62.131466 0 7 +1.0000
iter: 4 16:40:54 -0.08 -1.29 -59.962160 0 9 +1.0000
iter: 5 16:41:05 -0.57 -2.09 -60.660188 0 7 +1.0000
iter: 6 16:41:16 -0.99 -1.73 -60.924360 0 5 +1.0000
iter: 7 16:41:34 -1.50 -1.58 -60.857613 0 6 +1.0000
iter: 8 16:42:06 -1.74 -1.66 -60.736487 0 7 +1.0000
iter: 9 16:42:31 -1.82 -1.79 -60.676675 0 6 +1.0000
iter: 10 16:42:42 -1.85 -1.94 -60.653027 0 6 +1.0000
iter: 11 16:42:53 -1.96 -2.10 -60.713964 0 7 +1.0000
iter: 12 16:43:03 -2.69 -1.97 -60.698313 0 6 +1.0000
iter: 13 16:43:14 -0.96 -2.00 -60.578078 0 8 +1.0000
iter: 14 16:43:25 -1.56 -2.06 -60.683499 0 6 +1.0000
iter: 15 16:43:50 -1.82 -2.11 -60.707507 0 6 +1.0000
iter: 16 16:44:01 -1.96 -1.97 -60.733138 0 5 +1.0000
iter: 17 16:44:33 -1.73 -1.90 -60.653963 0 7 +1.0000
iter: 18 16:44:44 -2.41 -2.13 -60.677221 0 5 +1.0000
iter: 19 16:45:02 -2.54 -2.15 -60.701555 0 6 +1.0000
iter: 20 16:45:13 -2.43 -2.05 -60.679945 0 6 +1.0000
iter: 21 16:45:23 -1.99 -2.12 -60.733267 0 6 +1.0000
iter: 22 16:45:48 -1.89 -1.95 -60.653727 0 7 +1.0000
iter: 23 16:45:59 -1.66 -2.19 -60.639911 0 6 +1.0000
iter: 24 16:46:10 -1.99 -2.36 -60.670307 0 7 +1.0000
iter: 25 16:46:21 -2.66 -2.35 -60.678427 0 6 +1.0000
iter: 26 16:46:32 -2.80 -2.29 -60.685961 0 5 +1.0000
iter: 27 16:46:50 -3.07 -2.20 -60.689196 0 4 +1.0000
iter: 28 16:47:00 -1.88 -2.17 -60.650403 0 7 +1.0000
iter: 29 16:47:11 -2.18 -2.56 -60.666174 0 4 +1.0000
iter: 30 16:47:22 -2.52 -2.49 -60.670431 0 5 +1.0000
iter: 31 16:47:40 -2.03 -2.48 -60.666082 0 7 +1.0000
iter: 32 16:47:51 -2.43 -2.51 -60.677596 0 5 +1.0000
iter: 33 16:48:02 -2.85 -2.39 -60.673330 0 5 +1.0000
iter: 34 16:48:13 -3.28 -2.46 -60.671487 0 5 +1.0000
iter: 35 16:48:30 -3.44 -2.55 -60.670886 0 4 +1.0000
iter: 36 16:48:41 -2.52 -2.58 -60.678863 0 5 +1.0000
iter: 37 16:48:52 -2.41 -2.33 -60.667456 0 6 +1.0000
iter: 38 16:49:03 -2.28 -2.54 -60.668319 0 6 +1.0000
iter: 39 16:49:14 -2.50 -2.50 -60.674498 0 5 +1.0000
iter: 40 16:49:25 -2.66 -2.43 -60.669406 0 6 +1.0000
iter: 41 16:49:35 -2.36 -2.63 -60.669889 0 6 +1.0000
iter: 42 16:49:46 -2.92 -2.55 -60.671474 0 5 +1.0000
iter: 43 16:49:57 -3.26 -2.67 -60.670659 0 5 +1.0000
iter: 44 16:50:08 -2.79 -2.73 -60.672286 0 6 +1.0000
iter: 45 16:50:19 -2.91 -2.61 -60.674766 0 5 +1.0000
iter: 46 16:50:44 -2.52 -2.52 -60.668018 0 6 +1.0000
iter: 47 16:50:54 -2.59 -2.86 -60.671205 0 6 +1.0000
iter: 48 16:51:05 -2.81 -2.68 -60.670188 0 5 +1.0000
iter: 49 16:51:16 -2.80 -3.03 -60.671246 0 5 +1.0000
iter: 50 16:51:27 -2.79 -2.76 -60.670003 0 5 +1.0000
iter: 51 16:51:38 -3.41 -3.10 -60.671136 0 3 +1.0000
iter: 52 16:51:49 -3.44 -3.02 -60.670827 0 5 +1.0000
iter: 53 16:51:59 -3.91 -3.16 -60.671169 0 4 +1.0000
iter: 54 16:52:38 -3.99 -3.10 -60.671034 0 4 +1.0000
iter: 55 16:52:49 -3.61 -3.31 -60.671129 0 4 +1.0000
iter: 56 16:53:00 -4.17 -3.15 -60.671222 0 4 +1.0000
iter: 57 16:53:17 -3.16 -3.30 -60.671102 0 5 +1.0000
iter: 58 16:53:28 -3.85 -2.98 -60.671361 0 4 +1.0000
iter: 59 16:53:39 -4.34 -3.08 -60.671500 0 3 +1.0000
iter: 60 16:53:50 -3.88 -3.02 -60.671014 0 4 +1.0000
iter: 61 16:54:00 -3.73 -3.28 -60.671795 0 5 +1.0000
iter: 62 16:54:11 -4.01 -2.95 -60.671152 0 5 +1.0000
iter: 63 16:54:22 -4.23 -3.16 -60.671669 0 4 +1.0000
iter: 64 16:54:54 -4.75 -2.98 -60.671398 0 4 +1.0000
iter: 65 16:55:04 -4.55 -3.04 -60.671546 0 4 +1.0000
iter: 66 16:55:57 -4.04 -2.99 -60.671046 0 4 +1.0000
iter: 67 16:56:08 -3.85 -3.18 -60.670890 0 4 +1.0000
iter: 68 16:56:19 -3.93 -3.59 -60.671020 0 4 +1.0000
iter: 69 16:56:29 -4.12 -3.52 -60.671198 0 2 +1.0000
iter: 70 16:56:54 -4.34 -3.24 -60.671098 0 4 +1.0000
iter: 71 16:57:05 -3.82 -3.49 -60.671061 0 4 +1.0000
iter: 72 16:57:16 -4.14 -3.41 -60.671256 0 2 +1.0000
iter: 73 16:57:33 -4.12 -3.27 -60.671097 0 4 +1.0000
iter: 74 16:57:44 -4.99 -3.75 -60.671156 0 3 +1.0000
iter: 75 16:57:55 -4.52 -3.71 -60.671175 0 3 +1.0000
iter: 76 16:58:06 -4.95 -3.58 -60.671122 0 3 +1.0000
iter: 77 16:58:16 -5.19 -3.78 -60.671125 0 3 +1.0000
iter: 78 16:58:27 -5.33 -3.94 -60.671176 0 3 +1.0000
iter: 79 16:58:31 -4.97 -3.78 -60.671118 0 3 +1.0000
iter: 80 16:58:42 -5.50 -4.00 -60.671287 0 1 +1.0000
iter: 81 16:58:52 -4.84 -3.95 -60.671204 0 3 +1.0000
iter: 82 16:59:03 -4.94 -3.79 -60.671197 0 3 +1.0000
iter: 83 16:59:07 -5.28 -3.56 -60.671176 0 3 +1.0000
iter: 84 16:59:18 -5.52 -3.63 -60.671154 0 3 +1.0000
iter: 85 16:59:21 -5.70 -3.74 -60.671198 0 3 +1.0000
iter: 86 16:59:25 -5.86 -3.63 -60.671257 0 1 +1.0000
iter: 87 16:59:36 -4.66 -3.58 -60.671082 0 3 +1.0000
iter: 88 16:59:47 -5.03 -4.06 -60.671139 0 2 +1.0000
iter: 89 16:59:58 -5.30 -3.97 -60.671235 0 1 +1.0000
iter: 90 17:00:08 -5.67 -3.83 -60.671208 0 2 +1.0000
iter: 91 17:00:19 -6.22 -3.91 -60.671146 0 2 +1.0000
iter: 92 17:00:29 -6.45 -3.87 -60.671177 0 2 +1.0000
iter: 93 17:00:33 -6.17 -3.86 -60.671155 0 3 +1.0000
iter: 94 17:00:37 -4.81 -3.91 -60.671175 0 3 +1.0000
iter: 95 17:00:48 -5.16 -3.92 -60.671125 0 3 +1.0000
iter: 96 17:00:51 -6.12 -4.24 -60.671188 0 2 +1.0000
iter: 97 17:00:55 -6.16 -4.32 -60.671195 0 2 +1.0000
iter: 98 17:00:59 -6.63 -4.30 -60.671133 0 2 +1.0000
iter: 99 17:01:03 -6.86 -4.35 -60.671146 0 2 +1.0000
iter: 100 17:01:07 -6.41 -4.37 -60.671184 0 2 +1.0000
iter: 101 17:01:10 -5.46 -4.35 -60.671134 0 3 +1.0000
iter: 102 17:01:21 -6.14 -4.12 -60.671179 0 2 +1.0000
iter: 103 17:01:25 -5.79 -4.18 -60.671165 0 3 +1.0000
iter: 104 17:01:29 -6.55 -4.76 -60.671069 0 1 +1.0000
iter: 105 17:01:33 -7.00 -4.80 -60.671145 0 1 +1.0000
iter: 106 17:01:36 -7.42 -4.65 -60.671153 0 1 +1.0000
------------------------------------
Converged After 106 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +67.321595
Potential: -73.612715
External: +0.000000
XC: -55.741849
Entropy (-ST): -0.000000
Local: +1.361816
-------------------------
Free Energy: -60.671153
Zero Kelvin: -60.671153
Fermi Level: -12.33846
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -35.32083 1.00000 -35.11669 1.00000
1 -30.43605 1.00000 -30.36193 1.00000
2 -27.54547 1.00000 -27.54123 1.00000
3 -27.40671 1.00000 -27.22447 1.00000
4 -23.87659 1.00000 -23.80572 1.00000
5 -23.72098 1.00000 -23.65454 1.00000
6 -21.92682 1.00000 -21.84239 1.00000
7 -20.66126 1.00000 -20.55635 1.00000
8 -20.09253 1.00000 -20.16456 1.00000
9 -19.09200 1.00000 -18.98935 1.00000
10 -18.61214 1.00000 -18.61840 1.00000
11 -18.59228 1.00000 -18.18821 1.00000
12 -17.27710 1.00000 -17.19086 1.00000
13 -16.74400 1.00000 -16.78116 1.00000
14 -16.70874 1.00000 -15.71643 1.00000
15 -15.08361 1.00000 -14.95755 1.00000
16 -14.09755 1.00000 -13.35049 1.00000
17 -13.41017 1.00000 -11.32642 0.00000
18 -7.31947 0.00000 -6.55392 0.00000
19 -6.79712 0.00000 -6.52313 0.00000
20 -3.97607 0.00000 -3.80136 0.00000
21 -3.13961 0.00000 -2.74648 0.00000
22 -2.73763 0.00000 -2.58230 0.00000
23 -2.08203 0.00000 -1.96182 0.00000
24 -1.44713 0.00000 -1.35592 0.00000
25 -1.38295 0.00000 -1.28863 0.00000
26 -1.19564 0.00000 -1.07681 0.00000
27 -0.68589 0.00000 -0.51840 0.00000
28 -0.28367 0.00000 -0.22903 0.00000
29 -0.05483 0.00000 0.02637 0.00000
30 0.34581 0.00000 0.48035 0.00000
31 1.33495 0.00000 1.49566 0.00000
32 3.78406 0.00000 4.53231 0.00000
33 6.59113 0.00000 6.89214 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.808, 6.306, 4.582): 6.188 -5.503
1 ( 1.912, 3.706, 4.455): 4.923 -4.588
2 ( 5.054, 5.524, 4.457): 4.895 -4.677
3 ( 4.065, 2.582, 4.122): 4.167 -3.776
4 ( 5.044, 3.094, 4.471): 5.122 -4.930
5 ( 5.036, 4.314, 4.507): 5.184 -5.027
6 ( 3.986, 4.933, 4.486): 5.130 -4.989
7 ( 2.949, 3.106, 4.474): 5.163 -4.968
8 ( 2.886, 5.616, 4.413): 5.801 -5.413
9 ( 2.946, 1.903, 4.452): 4.926 -4.559
10 ( 6.090, 3.713, 4.458): 4.929 -4.597
11 ( 5.049, 1.907, 4.455): 4.950 -4.582
12 ( 2.532, 6.250, 3.950): 5.917 -5.350
13 ( 2.973, 4.315, 4.694): 4.826 -4.585
14 ( 4.044, 2.557, 4.759): 4.409 -4.042
15 ( 2.325, 6.037, 4.578): 6.147 -5.515
16 ( 4.842, 4.262, 4.333): 3.229 -2.696
17 ( 3.062, 4.228, 4.134): 3.785 -3.344
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.342, 6.007, 4.569): 5.975 -5.329
1 ( 5.056, 5.527, 4.447): 4.899 -4.682
2 ( 1.909, 3.706, 4.457): 4.929 -4.596
3 ( 5.044, 3.109, 4.437): 5.146 -4.964
4 ( 3.996, 2.502, 4.465): 5.168 -4.963
5 ( 2.962, 3.110, 4.506): 5.162 -4.978
6 ( 2.943, 4.323, 4.467): 5.198 -5.045
7 ( 3.995, 4.930, 4.445): 5.156 -5.023
8 ( 2.881, 5.616, 4.391): 5.777 -5.376
9 ( 6.090, 3.712, 4.445): 4.930 -4.598
10 ( 5.034, 4.310, 4.316): 5.086 -4.917
11 ( 5.053, 1.894, 4.455): 4.966 -4.601
12 ( 2.552, 6.227, 3.967): 5.751 -5.161
13 ( 2.944, 1.903, 4.458): 4.928 -4.563
14 ( 4.950, 4.205, 4.650): 3.391 -2.908
15 ( 2.837, 6.269, 4.577): 5.983 -5.284
16 ( 3.119, 3.135, 4.340): 3.247 -2.730
--------------------------------------------------
Total SIC energy : 12.52109
Stabilizing potential: 0.00000
Center of Charge: [ 3.89841216 3.77698038 4.148087 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.084493 electrons
Local Magnetic Moments:
0 -0.00381294435223
1 0.379118162035
2 -0.00630812632761
3 0.0719363984481
4 0.323741549773
5 0.0710094403443
6 -0.000465027019589
7 -0.010892778899
8 -0.000643963895036
9 -0.00290847352644
10 -0.00239197240077
11 0.0322993366902
12 0.149318399131
Forces in eV/Ang:
0 C -0.32144 0.80946 -0.11442
1 C -0.51662 0.73199 -0.09085
2 C -0.34159 1.12390 -0.12983
3 C 0.68952 -0.34907 -0.03146
4 C -0.81207 0.64116 -0.45118
5 C 0.12421 -0.23162 0.00023
6 H -0.03901 0.48475 -0.04429
7 H 0.03026 0.29936 -0.00183
8 H -0.43585 0.13407 -0.04477
9 H 0.09409 0.04544 -0.00957
10 H 0.32654 0.01490 0.00569
11 H 0.15434 -0.28340 0.51451
12 O 1.88241 -4.80030 -0.66964
Positions:
0 C 3.2931 2.5072 4.4518
1 C 4.6928 2.5013 4.4527
2 C 5.3946 3.7268 4.4515
3 C 4.7155 4.9100 4.4520
4 C 3.2828 4.9345 4.4451
5 C 2.6019 3.6988 4.4524
6 H 2.7634 1.5718 4.4533
7 H 5.2363 1.5693 4.4548
8 H 6.4657 3.7074 4.4531
9 H 5.2371 5.8472 4.4516
10 H 1.5331 3.7065 4.4520
11 H 2.4265 6.4312 3.5499
12 O 2.6142 6.0845 4.4436
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OC C H |
| |H CH C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 17:02:08 +0.91 -58.781797 0 13 +1.0000
iter: 2 17:02:19 -0.41 -1.52 -61.657991 0 5 +1.0000
iter: 3 17:02:30 -1.08 -1.47 -62.188118 0 7 +1.0000
iter: 4 17:02:48 -0.12 -1.37 -60.184074 0 9 +1.0000
iter: 5 17:02:59 -0.53 -2.15 -60.854523 0 7 +1.0000
iter: 6 17:03:10 -0.88 -1.75 -61.167174 0 5 +1.0000
iter: 7 17:03:42 -1.40 -1.57 -61.136614 0 6 +1.0000
iter: 8 17:04:14 -1.70 -1.62 -60.991451 0 6 +1.0000
iter: 9 17:04:25 -1.52 -1.72 -60.855280 0 6 +1.0000
iter: 10 17:04:35 -1.85 -1.91 -60.874132 0 5 +1.0000
iter: 11 17:04:46 -2.49 -2.02 -60.908268 0 6 +1.0000
iter: 12 17:04:57 -1.90 -1.98 -60.843727 0 7 +1.0000
iter: 13 17:05:08 -1.44 -2.22 -60.823921 0 7 +1.0000
iter: 14 17:05:19 -1.81 -2.40 -60.855443 0 6 +1.0000
iter: 15 17:05:51 -2.24 -2.52 -60.868957 0 5 +1.0000
iter: 16 17:06:16 -2.55 -2.51 -60.872658 0 5 +1.0000
iter: 17 17:06:40 -3.05 -2.46 -60.878470 0 3 +1.0000
iter: 18 17:07:12 -2.93 -2.44 -60.883400 0 5 +1.0000
iter: 19 17:07:23 -2.74 -2.35 -60.888835 0 5 +1.0000
iter: 20 17:07:34 -2.81 -2.25 -60.880916 0 5 +1.0000
iter: 21 17:08:05 -2.62 -2.31 -60.872018 0 6 +1.0000
iter: 22 17:08:16 -2.76 -2.47 -60.884147 0 6 +1.0000
iter: 23 17:08:27 -3.23 -2.35 -60.879023 0 5 +1.0000
iter: 24 17:08:38 -2.06 -2.40 -60.907281 0 6 +1.0000
iter: 25 17:08:48 -1.76 -2.08 -60.850149 0 7 +1.0000
iter: 26 17:08:59 -1.80 -2.70 -60.865400 0 6 +1.0000
iter: 27 17:09:10 -2.12 -2.48 -60.876401 0 5 +1.0000
iter: 28 17:09:21 -2.39 -2.38 -60.871777 0 6 +1.0000
iter: 29 17:09:32 -2.79 -2.74 -60.879602 0 5 +1.0000
iter: 30 17:09:50 -3.11 -2.50 -60.876140 0 5 +1.0000
iter: 31 17:10:00 -2.64 -2.63 -60.872996 0 5 +1.0000
iter: 32 17:10:11 -3.12 -2.89 -60.874903 0 5 +1.0000
iter: 33 17:10:22 -3.67 -3.01 -60.875353 0 4 +1.0000
iter: 34 17:10:33 -3.45 -2.99 -60.875358 0 5 +1.0000
iter: 35 17:10:44 -2.81 -2.99 -60.877231 0 5 +1.0000
iter: 36 17:10:54 -2.75 -2.62 -60.873635 0 6 +1.0000
iter: 37 17:11:05 -2.54 -3.12 -60.875866 0 5 +1.0000
iter: 38 17:11:16 -2.76 -2.61 -60.873970 0 6 +1.0000
iter: 39 17:11:27 -3.59 -3.44 -60.875082 0 3 +1.0000
iter: 40 17:11:38 -3.91 -3.54 -60.875368 0 3 +1.0000
iter: 41 17:11:48 -4.15 -3.32 -60.875560 0 2 +1.0000
iter: 42 17:12:06 -4.35 -3.14 -60.875406 0 4 +1.0000
iter: 43 17:12:17 -4.58 -3.24 -60.875701 0 3 +1.0000
iter: 44 17:12:38 -3.90 -3.12 -60.875161 0 4 +1.0000
iter: 45 17:12:49 -3.87 -3.54 -60.875323 0 4 +1.0000
iter: 46 17:13:00 -4.15 -3.34 -60.875368 0 4 +1.0000
iter: 47 17:13:10 -5.02 -3.55 -60.875388 0 3 +1.0000
iter: 48 17:13:38 -5.14 -3.52 -60.875410 0 3 +1.0000
iter: 49 17:13:42 -5.09 -3.52 -60.875386 0 3 +1.0000
iter: 50 17:13:53 -5.05 -3.45 -60.875425 0 3 +1.0000
iter: 51 17:14:04 -4.80 -3.53 -60.875386 0 3 +1.0000
iter: 52 17:14:14 -5.06 -3.58 -60.875396 0 2 +1.0000
iter: 53 17:14:25 -5.21 -3.55 -60.875362 0 3 +1.0000
iter: 54 17:14:35 -3.95 -3.61 -60.875417 0 4 +1.0000
iter: 55 17:14:46 -4.48 -3.22 -60.875530 0 3 +1.0000
iter: 56 17:14:56 -4.28 -3.22 -60.875327 0 4 +1.0000
iter: 57 17:15:07 -3.98 -3.65 -60.875331 0 4 +1.0000
iter: 58 17:15:18 -4.26 -3.53 -60.875321 0 4 +1.0000
iter: 59 17:15:29 -5.02 -3.95 -60.875344 0 2 +1.0000
iter: 60 17:15:39 -5.04 -3.76 -60.875408 0 3 +1.0000
iter: 61 17:15:50 -5.36 -4.15 -60.875411 0 2 +1.0000
iter: 62 17:15:54 -5.51 -4.05 -60.875414 0 1 +1.0000
iter: 63 17:16:05 -5.68 -3.85 -60.875352 0 3 +1.0000
iter: 64 17:16:15 -5.94 -3.92 -60.875402 0 3 +1.0000
iter: 65 17:16:26 -5.60 -3.93 -60.875402 0 3 +1.0000
iter: 66 17:16:30 -5.77 -3.75 -60.875361 0 3 +1.0000
iter: 67 17:16:33 -4.74 -3.89 -60.875355 0 4 +1.0000
iter: 68 17:16:44 -5.38 -3.82 -60.875406 0 3 +1.0000
iter: 69 17:16:48 -4.97 -3.99 -60.875407 0 3 +1.0000
iter: 70 17:16:59 -5.73 -3.96 -60.875348 0 3 +1.0000
iter: 71 17:17:03 -5.92 -4.14 -60.875425 0 2 +1.0000
iter: 72 17:17:06 -6.05 -3.92 -60.875313 0 2 +1.0000
iter: 73 17:17:10 -5.94 -4.08 -60.875322 0 2 +1.0000
iter: 74 17:17:14 -6.21 -4.28 -60.875380 0 1 +1.0000
iter: 75 17:17:18 -6.12 -4.26 -60.875273 0 2 +1.0000
iter: 76 17:17:22 -6.30 -4.21 -60.875383 0 2 +1.0000
iter: 77 17:17:32 -5.85 -4.15 -60.875384 0 3 +1.0000
iter: 78 17:17:36 -6.34 -4.38 -60.875336 0 2 +1.0000
iter: 79 17:17:40 -5.68 -4.33 -60.875394 0 3 +1.0000
iter: 80 17:17:44 -5.93 -4.17 -60.875328 0 1 +1.0000
iter: 81 17:17:54 -5.59 -4.04 -60.875345 0 3 +1.0000
iter: 82 17:17:58 -6.47 -4.31 -60.875431 0 2 +1.0000
iter: 83 17:18:02 -6.51 -4.32 -60.875327 0 2 +1.0000
iter: 84 17:18:06 -6.11 -4.25 -60.875406 0 2 +1.0000
iter: 85 17:18:10 -6.16 -4.22 -60.875481 0 2 +1.0000
iter: 86 17:18:14 -6.59 -4.47 -60.875403 0 1 +1.0000
iter: 87 17:18:17 -6.45 -4.56 -60.875272 0 2 +1.0000
iter: 88 17:18:21 -7.23 -4.42 -60.875380 0 2 +1.0000
iter: 89 17:18:25 -7.32 -4.49 -60.875483 0 1 +1.0000
iter: 90 17:18:29 -7.87 -4.54 -60.875345 0 1 +1.0000
------------------------------------
Converged After 90 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +70.484931
Potential: -76.105921
External: +0.000000
XC: -56.626208
Entropy (-ST): -0.000000
Local: +1.371853
-------------------------
Free Energy: -60.875345
Zero Kelvin: -60.875345
Fermi Level: -12.27683
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -35.85252 1.00000 -35.63757 1.00000
1 -30.40550 1.00000 -30.32547 1.00000
2 -27.55048 1.00000 -27.53459 1.00000
3 -27.34802 1.00000 -27.15674 1.00000
4 -24.01686 1.00000 -23.80744 1.00000
5 -23.72509 1.00000 -23.76440 1.00000
6 -22.13231 1.00000 -22.04793 1.00000
7 -20.66221 1.00000 -20.56287 1.00000
8 -20.14601 1.00000 -20.19857 1.00000
9 -19.13822 1.00000 -18.97221 1.00000
10 -18.73103 1.00000 -18.60761 1.00000
11 -18.58850 1.00000 -18.36024 1.00000
12 -17.23814 1.00000 -17.17796 1.00000
13 -16.76263 1.00000 -16.80264 1.00000
14 -16.68735 1.00000 -15.67929 1.00000
15 -15.15428 1.00000 -15.01831 1.00000
16 -13.92467 1.00000 -13.33730 1.00000
17 -13.39415 1.00000 -11.21635 0.00000
18 -7.25958 0.00000 -6.50383 0.00000
19 -6.72355 0.00000 -6.45605 0.00000
20 -3.97656 0.00000 -3.80314 0.00000
21 -3.08735 0.00000 -2.72056 0.00000
22 -2.61616 0.00000 -2.45308 0.00000
23 -2.03392 0.00000 -1.91592 0.00000
24 -1.41871 0.00000 -1.33402 0.00000
25 -1.37295 0.00000 -1.26982 0.00000
26 -1.18913 0.00000 -1.06889 0.00000
27 -0.49888 0.00000 -0.37505 0.00000
28 -0.22337 0.00000 -0.11522 0.00000
29 -0.06837 0.00000 0.05772 0.00000
30 0.22626 0.00000 0.47268 0.00000
31 0.33957 0.00000 1.27924 0.00000
32 0.58929 0.00000 3.66531 0.00000
33 5.83276 0.00000 6.55222 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.822, 6.265, 4.581): 6.174 -5.510
1 ( 1.913, 3.707, 4.458): 4.926 -4.592
2 ( 5.055, 5.525, 4.458): 4.895 -4.677
3 ( 4.070, 2.587, 4.120): 4.165 -3.774
4 ( 5.041, 3.101, 4.470): 5.120 -4.927
5 ( 5.038, 4.318, 4.508): 5.201 -5.043
6 ( 3.987, 4.932, 4.485): 5.119 -4.979
7 ( 2.949, 3.109, 4.478): 5.173 -4.980
8 ( 2.889, 5.597, 4.400): 5.920 -5.548
9 ( 2.945, 1.907, 4.451): 4.927 -4.562
10 ( 6.088, 3.716, 4.457): 4.933 -4.602
11 ( 5.047, 1.912, 4.455): 4.935 -4.569
12 ( 2.544, 6.227, 3.950): 5.912 -5.353
13 ( 2.964, 4.317, 4.668): 4.908 -4.686
14 ( 4.044, 2.561, 4.757): 4.422 -4.058
15 ( 2.341, 5.999, 4.570): 6.139 -5.519
16 ( 4.839, 4.284, 4.328): 3.243 -2.716
17 ( 3.057, 4.199, 4.149): 3.684 -3.220
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.358, 5.967, 4.560): 5.964 -5.331
1 ( 5.057, 5.528, 4.447): 4.899 -4.683
2 ( 1.909, 3.707, 4.457): 4.934 -4.602
3 ( 5.041, 3.116, 4.435): 5.143 -4.961
4 ( 3.993, 2.507, 4.464): 5.172 -4.969
5 ( 2.961, 3.112, 4.506): 5.172 -4.988
6 ( 2.943, 4.323, 4.466): 5.202 -5.050
7 ( 3.995, 4.930, 4.443): 5.144 -5.011
8 ( 2.885, 5.595, 4.375): 5.888 -5.502
9 ( 6.088, 3.715, 4.444): 4.933 -4.602
10 ( 5.036, 4.312, 4.314): 5.100 -4.931
11 ( 5.052, 1.899, 4.455): 4.951 -4.587
12 ( 2.566, 6.210, 3.971): 5.757 -5.176
13 ( 2.943, 1.907, 4.458): 4.929 -4.564
14 ( 4.958, 4.198, 4.653): 3.405 -2.924
15 ( 2.853, 6.218, 4.580): 5.929 -5.247
16 ( 3.121, 3.132, 4.338): 3.250 -2.734
--------------------------------------------------
Total SIC energy : 12.39104
Stabilizing potential: 0.00000
Center of Charge: [ 3.8622249 3.84027533 4.1443426 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.087778 electrons
Local Magnetic Moments:
0 -0.0080383358002
1 0.378849873267
2 -0.0150978353951
3 0.0804946053547
4 0.304772102936
5 0.0797727241013
6 -0.000346796218314
7 -0.0109717883608
8 -0.000381907419564
9 -0.00316297186563
10 -0.0026730448501
11 0.0343893077164
12 0.162394066534
Forces in eV/Ang:
0 C -0.26676 0.68268 -0.09668
1 C -0.26983 0.50127 -0.09406
2 C -0.30738 0.80065 -0.11890
3 C 0.39530 -0.13626 -0.06776
4 C 0.05102 -0.46332 -0.44125
5 C 0.12271 -0.22820 -0.01142
6 H -0.04789 0.45056 -0.04615
7 H -0.08209 0.48146 -0.00313
8 H -0.34020 0.14160 -0.04362
9 H 0.10029 0.08169 -0.00822
10 H 0.20829 0.02535 0.00890
11 H 0.20348 -0.28923 0.58079
12 O 1.09830 -3.20019 -0.74972
Positions:
0 C 3.2901 2.5150 4.4505
1 C 4.6900 2.5076 4.4514
2 C 5.3911 3.7353 4.4499
3 C 4.7188 4.9098 4.4509
4 C 3.2868 4.9243 4.4394
5 C 2.6031 3.6968 4.4522
6 H 2.7628 1.5778 4.4526
7 H 5.2348 1.5762 4.4548
8 H 6.4613 3.7093 4.4526
9 H 5.2385 5.8482 4.4515
10 H 1.5355 3.7068 4.4521
11 H 2.4294 6.4272 3.5583
12 O 2.6259 6.0478 4.4330
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OC C H |
| |H CH C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 17:19:01 +0.91 -58.949271 0 14 +1.0000
iter: 2 17:19:12 -0.43 -1.49 -61.783932 0 5 +1.0000
iter: 3 17:19:23 -1.07 -1.44 -62.302025 0 7 +1.0000
iter: 4 17:19:47 -0.19 -1.33 -60.393734 0 9 +1.0000
iter: 5 17:19:58 -0.50 -2.07 -60.950283 0 7 +1.0000
iter: 6 17:20:09 -0.79 -1.74 -61.321829 0 6 +1.0000
iter: 7 17:20:20 -1.38 -1.51 -61.352235 0 6 +1.0000
iter: 8 17:20:52 -1.84 -1.55 -61.232388 0 6 +1.0000
iter: 9 17:21:17 -1.28 -1.61 -60.978449 0 6 +1.0000
iter: 10 17:21:28 -1.68 -1.86 -61.017589 0 5 +1.0000
iter: 11 17:21:39 -2.26 -2.00 -61.026740 0 5 +1.0000
iter: 12 17:21:49 -2.14 -2.08 -61.074034 0 6 +1.0000
iter: 13 17:22:00 -2.70 -1.94 -61.082549 0 6 +1.0000
iter: 14 17:22:11 -1.26 -1.92 -60.942779 0 8 +1.0000
iter: 15 17:22:22 -1.69 -2.57 -61.009054 0 5 +1.0000
iter: 16 17:22:33 -2.05 -2.38 -61.019336 0 6 +1.0000
iter: 17 17:23:05 -2.42 -2.36 -61.027777 0 4 +1.0000
iter: 18 17:23:30 -2.80 -2.30 -61.034892 0 3 +1.0000
iter: 19 17:24:02 -2.69 -2.27 -61.045991 0 6 +1.0000
iter: 20 17:24:13 -2.88 -2.15 -61.039001 0 6 +1.0000
iter: 21 17:24:31 -2.71 -2.18 -61.026490 0 6 +1.0000
iter: 22 17:24:42 -3.35 -2.30 -61.033836 0 5 +1.0000
iter: 23 17:24:53 -3.12 -2.27 -61.042325 0 6 +1.0000
iter: 24 17:25:04 -2.80 -2.20 -61.040252 0 6 +1.0000
iter: 25 17:25:22 -3.09 -2.16 -61.046423 0 5 +1.0000
iter: 26 17:25:32 -3.03 -2.11 -61.052394 0 5 +1.0000
iter: 27 17:25:50 -1.97 -2.06 -61.006789 0 7 +1.0000
iter: 28 17:26:01 -2.01 -2.38 -61.010802 0 6 +1.0000
iter: 29 17:26:12 -2.36 -2.50 -61.020864 0 6 +1.0000
iter: 30 17:26:23 -2.39 -2.60 -61.028857 0 6 +1.0000
iter: 31 17:26:34 -3.07 -2.37 -61.025877 0 5 +1.0000
iter: 32 17:26:45 -2.95 -2.49 -61.021232 0 5 +1.0000
iter: 33 17:26:56 -3.39 -2.76 -61.023394 0 4 +1.0000
iter: 34 17:27:07 -3.38 -2.77 -61.023210 0 5 +1.0000
iter: 35 17:27:25 -3.16 -2.92 -61.023504 0 4 +1.0000
iter: 36 17:27:50 -3.42 -2.93 -61.023946 0 4 +1.0000
iter: 37 17:28:00 -3.69 -2.98 -61.024547 0 4 +1.0000
iter: 38 17:28:11 -3.91 -3.00 -61.024925 0 5 +1.0000
iter: 39 17:28:22 -4.07 -2.98 -61.025032 0 4 +1.0000
iter: 40 17:28:40 -3.99 -2.91 -61.025204 0 5 +1.0000
iter: 41 17:28:51 -3.92 -2.87 -61.024990 0 4 +1.0000
iter: 42 17:29:22 -4.20 -2.95 -61.024998 0 3 +1.0000
iter: 43 17:29:33 -4.45 -2.95 -61.024977 0 4 +1.0000
iter: 44 17:29:44 -4.23 -2.99 -61.024747 0 5 +1.0000
iter: 45 17:30:16 -4.13 -2.99 -61.024804 0 3 +1.0000
iter: 46 17:30:34 -3.92 -3.05 -61.025046 0 6 +1.0000
iter: 47 17:31:34 -2.06 -3.08 -61.027502 0 4 +1.0000
iter: 48 17:31:59 -2.97 -3.04 -61.031095 0 4 +1.0000
iter: 49 17:32:23 -3.33 -2.99 -61.032094 0 3 +1.0000
iter: 50 17:32:34 -3.69 -2.93 -61.032613 0 4 +1.0000
iter: 51 17:32:59 -3.77 -2.92 -61.032937 0 5 +1.0000
iter: 52 17:33:10 -4.00 -2.90 -61.033046 0 5 +1.0000
iter: 53 17:33:28 -4.03 -2.86 -61.033177 0 4 +1.0000
iter: 54 17:33:39 -4.39 -2.86 -61.033251 0 4 +1.0000
iter: 55 17:33:57 -3.99 -2.83 -61.033164 0 4 +1.0000
iter: 56 17:34:07 -4.19 -2.87 -61.033293 0 5 +1.0000
iter: 57 17:34:18 -4.25 -2.90 -61.033384 0 5 +1.0000
iter: 58 17:34:29 -4.50 -2.89 -61.033422 0 4 +1.0000
iter: 59 17:34:47 -4.23 -2.89 -61.033634 0 4 +1.0000
iter: 60 17:34:58 -4.02 -2.86 -61.033300 0 4 +1.0000
iter: 61 17:35:08 -4.07 -2.90 -61.033703 0 5 +1.0000
iter: 62 17:35:33 -4.12 -2.82 -61.033767 0 5 +1.0000
iter: 63 17:35:44 -4.35 -2.85 -61.033527 0 5 +1.0000
iter: 64 17:36:16 -3.60 -2.87 -61.033272 0 5 +1.0000
iter: 65 17:36:27 -4.07 -2.93 -61.033464 0 4 +1.0000
iter: 66 17:36:37 -4.21 -2.98 -61.033468 0 4 +1.0000
iter: 67 17:37:09 -4.00 -3.04 -61.033461 0 5 +1.0000
iter: 68 17:37:41 -3.99 -3.09 -61.033567 0 4 +1.0000
iter: 69 17:38:37 -2.35 -3.13 -61.035255 0 3 +1.0000
iter: 70 17:39:02 -3.31 -3.02 -61.037165 0 2 +1.0000
iter: 71 17:39:26 -3.83 -2.98 -61.037441 0 3 +1.0000
iter: 72 17:39:51 -4.22 -2.96 -61.037579 0 3 +1.0000
iter: 73 17:40:16 -4.50 -2.96 -61.037606 0 3 +1.0000
iter: 74 17:40:27 -4.74 -2.96 -61.037598 0 3 +1.0000
iter: 75 17:40:37 -4.15 -2.99 -61.037526 0 4 +1.0000
iter: 76 17:40:48 -4.45 -3.06 -61.037598 0 4 +1.0000
iter: 77 17:40:59 -4.39 -3.07 -61.037694 0 4 +1.0000
iter: 78 17:41:10 -4.59 -3.03 -61.037684 0 4 +1.0000
iter: 79 17:41:21 -4.73 -3.04 -61.037722 0 2 +1.0000
iter: 80 17:41:32 -4.66 -3.01 -61.037687 0 4 +1.0000
iter: 81 17:41:49 -4.45 -3.06 -61.037605 0 4 +1.0000
iter: 82 17:42:14 -4.65 -3.15 -61.037628 0 3 +1.0000
iter: 83 17:42:39 -4.94 -3.15 -61.037606 0 3 +1.0000
iter: 84 17:42:50 -5.21 -3.16 -61.037609 0 3 +1.0000
iter: 85 17:42:53 -4.13 -3.20 -61.037630 0 4 +1.0000
iter: 86 17:43:04 -4.38 -3.31 -61.037756 0 3 +1.0000
iter: 87 17:43:33 -4.28 -3.23 -61.037856 0 4 +1.0000
iter: 88 17:43:43 -4.41 -3.12 -61.037741 0 4 +1.0000
iter: 89 17:43:54 -4.66 -3.14 -61.037855 0 4 +1.0000
iter: 90 17:44:22 -4.67 -3.10 -61.037725 0 5 +1.0000
iter: 91 17:44:58 -4.18 -3.15 -61.038107 0 4 +1.0000
iter: 92 17:45:08 -4.14 -2.98 -61.037632 0 5 +1.0000
iter: 93 17:45:19 -4.13 -3.11 -61.037657 0 4 +1.0000
iter: 94 17:45:30 -4.25 -3.06 -61.037551 0 4 +1.0000
iter: 95 17:45:41 -4.24 -3.21 -61.037589 0 4 +1.0000
iter: 96 17:45:52 -3.72 -3.21 -61.037685 0 5 +1.0000
iter: 97 17:46:02 -3.98 -3.10 -61.037606 0 5 +1.0000
iter: 98 17:46:13 -4.65 -3.38 -61.037672 0 3 +1.0000
iter: 99 17:46:24 -4.84 -3.36 -61.037599 0 3 +1.0000
iter: 100 17:46:35 -4.69 -3.49 -61.037612 0 4 +1.0000
iter: 101 17:46:46 -4.79 -3.48 -61.037558 0 3 +1.0000
iter: 102 17:46:57 -5.08 -3.63 -61.037701 0 2 +1.0000
iter: 103 17:47:07 -5.07 -3.58 -61.037609 0 3 +1.0000
iter: 104 17:47:32 -4.86 -3.62 -61.037695 0 4 +1.0000
iter: 105 17:47:43 -5.08 -3.47 -61.037680 0 3 +1.0000
iter: 106 17:47:54 -5.11 -3.42 -61.037678 0 3 +1.0000
iter: 107 17:48:04 -5.26 -3.36 -61.037755 0 3 +1.0000
iter: 108 17:48:33 -4.67 -3.36 -61.037588 0 4 +1.0000
iter: 109 17:48:43 -4.87 -3.60 -61.037606 0 3 +1.0000
iter: 110 17:48:54 -5.00 -3.66 -61.037602 0 2 +1.0000
iter: 111 17:49:05 -4.51 -3.69 -61.037655 0 4 +1.0000
iter: 112 17:49:16 -4.84 -3.56 -61.037683 0 3 +1.0000
iter: 113 17:49:26 -5.01 -3.43 -61.037732 0 3 +1.0000
iter: 114 17:49:51 -5.29 -3.35 -61.037716 0 3 +1.0000
iter: 115 17:50:19 -5.75 -3.35 -61.037726 0 2 +1.0000
iter: 116 17:50:30 -5.27 -3.34 -61.037648 0 3 +1.0000
iter: 117 17:50:41 -5.18 -3.46 -61.037599 0 3 +1.0000
iter: 118 17:50:51 -4.78 -3.54 -61.037616 0 3 +1.0000
iter: 119 17:51:02 -5.01 -3.66 -61.037567 0 2 +1.0000
iter: 120 17:51:12 -5.14 -3.71 -61.037643 0 3 +1.0000
iter: 121 17:51:23 -5.07 -3.73 -61.037674 0 3 +1.0000
iter: 122 17:51:27 -4.88 -3.60 -61.037627 0 3 +1.0000
iter: 123 17:51:31 -5.38 -3.93 -61.037606 0 2 +1.0000
iter: 124 17:51:35 -5.55 -3.96 -61.037648 0 2 +1.0000
iter: 125 17:51:39 -5.46 -3.97 -61.037641 0 3 +1.0000
iter: 126 17:51:49 -5.99 -4.16 -61.037645 0 2 +1.0000
iter: 127 17:51:53 -6.22 -4.17 -61.037665 0 2 +1.0000
iter: 128 17:51:56 -6.60 -4.17 -61.037499 0 1 +1.0000
iter: 129 17:52:00 -6.14 -4.13 -61.037732 0 2 +1.0000
iter: 130 17:52:11 -6.21 -4.18 -61.037653 0 2 +1.0000
iter: 131 17:52:14 -6.33 -4.16 -61.037619 0 1 +1.0000
iter: 132 17:52:32 -5.95 -4.12 -61.037642 0 3 +1.0000
iter: 133 17:52:43 -5.72 -4.11 -61.037621 0 3 +1.0000
iter: 134 17:52:47 -5.86 -4.05 -61.037761 0 2 +1.0000
iter: 135 17:52:51 -5.96 -3.97 -61.037624 0 3 +1.0000
iter: 136 17:52:55 -6.22 -3.92 -61.037630 0 2 +1.0000
iter: 137 17:52:58 -5.92 -3.95 -61.037529 0 2 +1.0000
iter: 138 17:53:02 -5.05 -4.06 -61.037636 0 3 +1.0000
iter: 139 17:53:06 -5.58 -3.88 -61.037635 0 3 +1.0000
iter: 140 17:53:17 -5.98 -4.02 -61.037618 0 2 +1.0000
iter: 141 17:53:21 -6.35 -3.90 -61.037660 0 2 +1.0000
iter: 142 17:53:25 -5.68 -3.89 -61.037634 0 3 +1.0000
iter: 143 17:53:35 -5.99 -3.73 -61.037654 0 3 +1.0000
iter: 144 17:53:39 -5.83 -3.84 -61.037720 0 2 +1.0000
iter: 145 17:53:43 -6.22 -4.00 -61.037658 0 1 +1.0000
iter: 146 17:53:47 -6.30 -4.06 -61.037591 0 2 +1.0000
iter: 147 17:53:51 -6.59 -3.95 -61.037693 0 2 +1.0000
iter: 148 17:53:54 -6.31 -4.01 -61.037604 0 2 +1.0000
iter: 149 17:53:58 -6.08 -4.10 -61.037640 0 2 +1.0000
iter: 150 17:54:09 -6.13 -4.21 -61.037653 0 3 +1.0000
iter: 151 17:54:13 -6.34 -4.18 -61.037622 0 3 +1.0000
iter: 152 17:54:17 -7.00 -4.19 -61.037745 0 1 +1.0000
iter: 153 17:54:20 -6.76 -4.23 -61.037689 0 2 +1.0000
iter: 154 17:54:24 -5.96 -4.35 -61.037703 0 2 +1.0000
iter: 155 17:54:28 -6.17 -4.46 -61.037572 0 2 +1.0000
iter: 156 17:54:32 -6.40 -4.52 -61.037582 0 1 +1.0000
iter: 157 17:54:36 -6.74 -4.39 -61.037559 0 1 +1.0000
iter: 158 17:54:40 -6.98 -4.35 -61.037628 0 1 +1.0000
iter: 159 17:54:43 -7.09 -4.31 -61.037661 0 1 +1.0000
iter: 160 17:54:47 -6.63 -4.23 -61.037641 0 2 +1.0000
iter: 161 17:54:51 -6.88 -4.44 -61.037557 0 1 +1.0000
iter: 162 17:54:55 -6.92 -4.47 -61.037761 0 1 +1.0000
iter: 163 17:54:59 -6.90 -4.58 -61.037653 0 2 +1.0000
iter: 164 17:55:02 -7.09 -4.59 -61.037633 0 1 +1.0000
iter: 165 17:55:06 -7.10 -4.52 -61.037622 0 2 +1.0000
iter: 166 17:55:10 -7.17 -4.65 -61.037714 0 1 +1.0000
iter: 167 17:55:14 -7.51 -4.76 -61.037614 0 1 +1.0000
------------------------------------
Converged After 167 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +74.621611
Potential: -79.376721
External: +0.000000
XC: -57.653932
Entropy (-ST): -0.000000
Local: +1.371428
-------------------------
Free Energy: -61.037614
Zero Kelvin: -61.037614
Fermi Level: -12.20901
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -36.25070 1.00000 -36.02811 1.00000
1 -30.53846 1.00000 -30.36200 1.00000
2 -27.65463 1.00000 -27.59125 1.00000
3 -27.45156 1.00000 -27.13583 1.00000
4 -24.21149 1.00000 -23.96374 1.00000
5 -23.86684 1.00000 -23.79364 1.00000
6 -22.29874 1.00000 -22.20852 1.00000
7 -20.68939 1.00000 -20.56712 1.00000
8 -20.35332 1.00000 -20.26348 1.00000
9 -19.21943 1.00000 -18.96571 1.00000
10 -18.79397 1.00000 -18.63840 1.00000
11 -18.64590 1.00000 -18.48485 1.00000
12 -17.27997 1.00000 -17.19802 1.00000
13 -16.88877 1.00000 -16.80694 1.00000
14 -16.32176 1.00000 -15.69223 1.00000
15 -15.21784 1.00000 -15.05812 1.00000
16 -13.54588 1.00000 -13.37715 1.00000
17 -13.27465 1.00000 -11.14336 0.00000
18 -7.22145 0.00000 -6.48819 0.00000
19 -6.63903 0.00000 -6.37975 0.00000
20 -3.95684 0.00000 -3.78454 0.00000
21 -3.04090 0.00000 -2.70631 0.00000
22 -2.54760 0.00000 -2.37021 0.00000
23 -2.00730 0.00000 -1.88323 0.00000
24 -1.41549 0.00000 -1.32976 0.00000
25 -1.37193 0.00000 -1.25920 0.00000
26 -1.18886 0.00000 -1.06012 0.00000
27 -0.43807 0.00000 -0.34147 0.00000
28 -0.19812 0.00000 -0.07118 0.00000
29 -0.02848 0.00000 0.13268 0.00000
30 0.22467 0.00000 0.33183 0.00000
31 0.40079 0.00000 0.50930 0.00000
32 0.56031 0.00000 0.63208 0.00000
33 0.86032 0.00000 0.96435 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.830, 6.225, 4.577): 6.154 -5.504
1 ( 1.916, 3.707, 4.462): 4.923 -4.589
2 ( 5.056, 5.526, 4.461): 4.889 -4.671
3 ( 4.214, 2.669, 4.314): 3.336 -2.779
4 ( 5.030, 3.115, 4.484): 5.121 -4.938
5 ( 5.041, 4.323, 4.509): 5.225 -5.067
6 ( 3.992, 4.925, 4.482): 5.122 -4.984
7 ( 2.952, 3.116, 4.490): 5.202 -5.014
8 ( 2.899, 5.575, 4.384): 6.004 -5.646
9 ( 2.943, 1.912, 4.453): 4.928 -4.566
10 ( 6.086, 3.720, 4.455): 4.935 -4.606
11 ( 5.042, 1.916, 4.468): 4.934 -4.571
12 ( 2.555, 6.204, 3.949): 5.918 -5.369
13 ( 2.960, 4.310, 4.638): 4.989 -4.783
14 ( 4.000, 2.515, 4.510): 5.137 -4.928
15 ( 2.354, 5.957, 4.558): 6.136 -5.531
16 ( 4.793, 4.359, 4.316): 3.266 -2.746
17 ( 3.022, 4.103, 4.165): 3.597 -3.116
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.370, 5.925, 4.548): 5.966 -5.349
1 ( 5.059, 5.530, 4.446): 4.896 -4.679
2 ( 1.910, 3.707, 4.456): 4.935 -4.604
3 ( 5.037, 3.124, 4.433): 5.137 -4.956
4 ( 3.989, 2.514, 4.464): 5.168 -4.965
5 ( 2.959, 3.112, 4.506): 5.198 -5.014
6 ( 2.947, 4.316, 4.465): 5.218 -5.067
7 ( 3.998, 4.924, 4.439): 5.147 -5.015
8 ( 2.896, 5.572, 4.357): 5.964 -5.593
9 ( 6.085, 3.720, 4.443): 4.934 -4.604
10 ( 5.038, 4.316, 4.313): 5.126 -4.957
11 ( 5.049, 1.905, 4.454): 4.949 -4.588
12 ( 2.578, 6.194, 3.973): 5.779 -5.207
13 ( 2.942, 1.913, 4.457): 4.927 -4.565
14 ( 4.960, 4.199, 4.653): 3.415 -2.938
15 ( 2.865, 6.166, 4.578): 5.867 -5.194
16 ( 3.133, 3.112, 4.335): 3.262 -2.749
--------------------------------------------------
Total SIC energy : 12.25159
Stabilizing potential: 0.00000
Center of Charge: [ 3.82936325 3.88085013 4.14502351]
Total Magnetic Moment: 1.000000
Spin contamination: 0.102399 electrons
Local Magnetic Moments:
0 -0.0355775088383
1 0.379988187453
2 -0.02580097749
3 0.0986510791261
4 0.281145468341
5 0.110974210806
6 0.000277750407909
7 -0.0117544396324
8 -0.000319620008544
9 -0.00370192166517
10 -0.0036935505804
11 0.0348519792164
12 0.174959342864
Forces in eV/Ang:
0 C -0.24320 0.20935 -0.08620
1 C 0.02077 0.58833 -0.16834
2 C -0.08263 0.08370 -0.08414
3 C 0.08456 0.27533 -0.12178
4 C 0.72243 -0.85827 -0.41283
5 C -0.09244 -0.26817 -0.02573
6 H -0.04278 0.44420 -0.03941
7 H -0.10716 0.48229 0.01256
8 H -0.29821 0.14648 -0.04295
9 H 0.06098 0.08620 -0.00616
10 H 0.15803 0.04183 0.01669
11 H 0.22370 -0.23886 0.43333
12 O 0.40961 -1.91337 -0.55406
Positions:
0 C 3.2852 2.5205 4.4489
1 C 4.6899 2.5178 4.4485
2 C 5.3887 3.7391 4.4483
3 C 4.7219 4.9132 4.4488
4 C 3.2982 4.9100 4.4317
5 C 2.6022 3.6908 4.4518
6 H 2.7619 1.5858 4.4519
7 H 5.2329 1.5850 4.4550
8 H 6.4560 3.7120 4.4518
9 H 5.2396 5.8499 4.4514
10 H 1.5384 3.7076 4.4524
11 H 2.4334 6.4229 3.5659
12 O 2.6349 6.0101 4.4231
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OC C H |
| |H CH C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 17:55:46 +0.91 -59.048034 0 14 +1.0000
iter: 2 17:55:57 -0.44 -1.50 -61.857441 0 5 +1.0000
iter: 3 17:56:08 -1.10 -1.44 -62.334775 0 6 +1.0000
iter: 4 17:56:31 -0.27 -1.35 -60.615726 0 9 +1.0000
iter: 5 17:56:42 -0.52 -2.01 -61.036672 0 7 +1.0000
iter: 6 17:56:53 -0.78 -1.78 -61.399636 0 6 +1.0000
iter: 7 17:57:11 -1.41 -1.53 -61.427440 0 6 +1.0000
iter: 8 17:57:43 -1.61 -1.58 -61.245446 0 6 +1.0000
iter: 9 17:58:36 -1.38 -1.72 -61.117126 0 6 +1.0000
iter: 10 17:58:47 -1.78 -1.96 -61.147739 0 5 +1.0000
iter: 11 17:59:05 -2.32 -2.07 -61.150554 0 6 +1.0000
iter: 12 17:59:16 -2.41 -2.16 -61.180881 0 6 +1.0000
iter: 13 17:59:34 -1.39 -2.03 -61.099233 0 7 +1.0000
iter: 14 17:59:45 -1.74 -2.38 -61.141247 0 6 +1.0000
iter: 15 17:59:56 -2.12 -2.30 -61.148411 0 5 +1.0000
iter: 16 18:00:07 -2.46 -2.28 -61.146835 0 6 +1.0000
iter: 17 18:00:18 -3.01 -2.40 -61.148619 0 4 +1.0000
iter: 18 18:00:35 -2.68 -2.42 -61.154440 0 5 +1.0000
iter: 19 18:00:46 -2.59 -2.30 -61.162761 0 6 +1.0000
iter: 20 18:00:57 -2.34 -2.19 -61.175280 0 6 +1.0000
iter: 21 18:01:08 -1.89 -2.06 -61.133960 0 7 +1.0000
iter: 22 18:01:19 -1.81 -2.37 -61.187012 0 7 +1.0000
iter: 23 18:01:30 -1.90 -2.02 -61.133077 0 7 +1.0000
iter: 24 18:01:41 -1.60 -2.39 -61.128336 0 6 +1.0000
iter: 25 18:01:52 -1.97 -2.42 -61.141605 0 6 +1.0000
iter: 26 18:02:02 -2.97 -2.78 -61.145780 0 5 +1.0000
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iter: 110 18:19:16 -5.35 -3.07 -61.146542 0 3 +1.0000
iter: 111 18:19:20 -5.15 -3.12 -61.146472 0 3 +1.0000
iter: 112 18:19:31 -3.57 -3.17 -61.146048 0 5 +1.0000
iter: 113 18:19:41 -4.13 -3.47 -61.146383 0 4 +1.0000
iter: 114 18:19:52 -4.21 -3.56 -61.146381 0 4 +1.0000
iter: 115 18:20:03 -4.96 -3.52 -61.146459 0 3 +1.0000
iter: 116 18:20:07 -5.21 -3.50 -61.146462 0 3 +1.0000
iter: 117 18:20:18 -5.20 -3.39 -61.146422 0 3 +1.0000
iter: 118 18:20:21 -4.62 -3.52 -61.146363 0 3 +1.0000
iter: 119 18:20:32 -5.13 -3.75 -61.146378 0 3 +1.0000
iter: 120 18:20:36 -4.83 -3.78 -61.146395 0 3 +1.0000
iter: 121 18:20:47 -5.21 -3.80 -61.146438 0 2 +1.0000
iter: 122 18:20:57 -4.86 -3.77 -61.146408 0 3 +1.0000
iter: 123 18:21:08 -5.52 -3.93 -61.146471 0 1 +1.0000
iter: 124 18:21:12 -4.35 -3.90 -61.146418 0 4 +1.0000
iter: 125 18:21:22 -4.84 -3.50 -61.146464 0 3 +1.0000
iter: 126 18:21:33 -5.11 -3.44 -61.146481 0 2 +1.0000
iter: 127 18:21:51 -5.36 -3.37 -61.146461 0 3 +1.0000
iter: 128 18:22:09 -4.40 -3.42 -61.146351 0 4 +1.0000
iter: 129 18:22:20 -4.65 -4.02 -61.146388 0 3 +1.0000
iter: 130 18:22:37 -4.93 -3.94 -61.146430 0 2 +1.0000
iter: 131 18:22:57 -5.40 -3.76 -61.146383 0 1 +1.0000
iter: 132 18:23:08 -5.66 -3.68 -61.146400 0 1 +1.0000
iter: 133 18:23:19 -5.45 -3.65 -61.146460 0 3 +1.0000
iter: 134 18:23:29 -5.85 -3.52 -61.146452 0 2 +1.0000
iter: 135 18:23:33 -5.78 -3.54 -61.146458 0 3 +1.0000
iter: 136 18:23:37 -4.97 -3.56 -61.146490 0 3 +1.0000
iter: 137 18:23:48 -5.48 -3.37 -61.146479 0 3 +1.0000
iter: 138 18:23:52 -5.95 -3.43 -61.146502 0 2 +1.0000
iter: 139 18:23:56 -4.34 -3.40 -61.146338 0 4 +1.0000
iter: 140 18:24:06 -4.75 -3.92 -61.146382 0 3 +1.0000
iter: 141 18:24:17 -4.88 -3.87 -61.146446 0 2 +1.0000
iter: 142 18:24:45 -4.72 -3.65 -61.146390 0 4 +1.0000
iter: 143 18:24:56 -4.84 -4.01 -61.146408 0 3 +1.0000
iter: 144 18:25:00 -5.22 -3.73 -61.146472 0 2 +1.0000
iter: 145 18:25:17 -5.60 -3.68 -61.146424 0 2 +1.0000
iter: 146 18:25:28 -6.31 -3.65 -61.146385 0 1 +1.0000
iter: 147 18:25:32 -6.37 -3.62 -61.146456 0 2 +1.0000
iter: 148 18:25:36 -5.53 -3.68 -61.146427 0 3 +1.0000
iter: 149 18:25:39 -5.42 -3.87 -61.146447 0 2 +1.0000
iter: 150 18:25:43 -5.39 -4.03 -61.146423 0 2 +1.0000
iter: 151 18:25:54 -5.08 -4.09 -61.146394 0 3 +1.0000
iter: 152 18:26:05 -5.60 -3.84 -61.146390 0 2 +1.0000
iter: 153 18:26:09 -5.20 -3.76 -61.146417 0 3 +1.0000
iter: 154 18:26:12 -5.80 -4.23 -61.146417 0 2 +1.0000
iter: 155 18:26:16 -5.78 -4.32 -61.146446 0 2 +1.0000
iter: 156 18:26:26 -5.95 -4.44 -61.146396 0 1 +1.0000
iter: 157 18:26:30 -6.04 -4.29 -61.146451 0 1 +1.0000
iter: 158 18:26:34 -5.56 -4.15 -61.146425 0 3 +1.0000
iter: 159 18:26:45 -5.79 -3.91 -61.146410 0 2 +1.0000
iter: 160 18:27:15 -6.02 -3.81 -61.146434 0 2 +1.0000
iter: 161 18:27:18 -6.23 -3.73 -61.146426 0 1 +1.0000
iter: 162 18:27:22 -6.29 -3.72 -61.146437 0 2 +1.0000
iter: 163 18:27:26 -6.23 -3.68 -61.146439 0 2 +1.0000
iter: 164 18:27:37 -5.81 -3.62 -61.146410 0 3 +1.0000
iter: 165 18:27:41 -6.15 -3.75 -61.146422 0 2 +1.0000
iter: 166 18:27:44 -6.43 -3.77 -61.146420 0 2 +1.0000
iter: 167 18:27:48 -5.47 -3.81 -61.146406 0 3 +1.0000
iter: 168 18:27:59 -5.15 -4.06 -61.146403 0 3 +1.0000
iter: 169 18:28:10 -5.00 -3.94 -61.146410 0 3 +1.0000
iter: 170 18:28:20 -5.06 -3.73 -61.146415 0 3 +1.0000
iter: 171 18:28:31 -5.30 -4.10 -61.146417 0 3 +1.0000
iter: 172 18:28:35 -5.81 -4.37 -61.146415 0 2 +1.0000
iter: 173 18:28:39 -6.40 -4.41 -61.146408 0 1 +1.0000
iter: 174 18:28:43 -6.62 -4.34 -61.146423 0 2 +1.0000
iter: 175 18:28:46 -6.70 -4.50 -61.146432 0 2 +1.0000
iter: 176 18:28:50 -7.09 -4.54 -61.146473 0 1 +1.0000
iter: 177 18:28:54 -7.19 -4.55 -61.146419 0 2 +1.0000
iter: 178 18:28:58 -6.67 -4.67 -61.146455 0 2 +1.0000
iter: 179 18:29:08 -7.03 -4.54 -61.146462 0 1 +1.0000
iter: 180 18:29:12 -7.33 -4.51 -61.146394 0 2 +1.0000
iter: 181 18:29:16 -7.30 -4.58 -61.146451 0 2 +1.0000
iter: 182 18:29:19 -7.38 -4.79 -61.146396 0 1 +1.0000
iter: 183 18:29:23 -7.47 -4.96 -61.146335 0 1 +1.0000
------------------------------------
Converged After 183 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.628355
Potential: -82.491170
External: +0.000000
XC: -58.653751
Entropy (-ST): -0.000000
Local: +1.370231
-------------------------
Free Energy: -61.146335
Zero Kelvin: -61.146335
Fermi Level: -12.16753
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -36.55301 1.00000 -36.32136 1.00000
1 -30.61173 1.00000 -30.40450 1.00000
2 -27.74795 1.00000 -27.66100 1.00000
3 -27.48347 1.00000 -27.12409 1.00000
4 -24.36185 1.00000 -24.11523 1.00000
5 -23.95222 1.00000 -23.83485 1.00000
6 -22.44548 1.00000 -22.31746 1.00000
7 -20.68541 1.00000 -20.55576 1.00000
8 -20.44758 1.00000 -20.32466 1.00000
9 -19.29642 1.00000 -19.01349 1.00000
10 -18.80919 1.00000 -18.69897 1.00000
11 -18.72001 1.00000 -18.58160 1.00000
12 -17.26393 1.00000 -17.18522 1.00000
13 -16.93854 1.00000 -16.84672 1.00000
14 -16.25643 1.00000 -15.69650 1.00000
15 -15.29333 1.00000 -15.09734 1.00000
16 -13.36516 1.00000 -13.40635 1.00000
17 -13.25500 1.00000 -11.08007 0.00000
18 -7.17701 0.00000 -6.45816 0.00000
19 -6.59173 0.00000 -6.33334 0.00000
20 -3.94464 0.00000 -3.77782 0.00000
21 -3.01112 0.00000 -2.69762 0.00000
22 -2.49814 0.00000 -2.31381 0.00000
23 -1.98973 0.00000 -1.86038 0.00000
24 -1.41348 0.00000 -1.31345 0.00000
25 -1.36036 0.00000 -1.24987 0.00000
26 -1.17244 0.00000 -1.03895 0.00000
27 -0.39854 0.00000 -0.31332 0.00000
28 -0.19751 0.00000 -0.06531 0.00000
29 0.00470 0.00000 0.18458 0.00000
30 0.21840 0.00000 0.32174 0.00000
31 0.43090 0.00000 0.51737 0.00000
32 0.61680 0.00000 0.69567 0.00000
33 0.88052 0.00000 1.00061 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.832, 6.187, 4.573): 6.138 -5.498
1 ( 1.917, 3.708, 4.467): 4.929 -4.597
2 ( 5.056, 5.529, 4.463): 4.891 -4.672
3 ( 4.312, 2.690, 4.301): 3.363 -2.811
4 ( 5.027, 3.123, 4.487): 5.132 -4.950
5 ( 5.043, 4.328, 4.507): 5.234 -5.074
6 ( 4.000, 4.916, 4.480): 5.143 -5.008
7 ( 2.951, 3.114, 4.485): 5.237 -5.054
8 ( 2.915, 5.554, 4.370): 6.065 -5.718
9 ( 2.941, 1.916, 4.451): 4.938 -4.579
10 ( 6.083, 3.722, 4.452): 4.943 -4.615
11 ( 5.041, 1.926, 4.470): 4.927 -4.567
12 ( 2.564, 6.177, 3.948): 5.913 -5.375
13 ( 2.958, 4.309, 4.515): 5.175 -5.016
14 ( 3.998, 2.523, 4.508): 5.123 -4.915
15 ( 2.364, 5.911, 4.545): 6.133 -5.545
16 ( 4.732, 4.450, 4.307): 3.294 -2.782
17 ( 2.995, 3.955, 4.291): 3.345 -2.805
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.378, 5.886, 4.537): 5.982 -5.381
1 ( 5.060, 5.534, 4.446): 4.900 -4.683
2 ( 1.911, 3.707, 4.457): 4.940 -4.610
3 ( 5.035, 3.132, 4.429): 5.151 -4.972
4 ( 3.986, 2.522, 4.462): 5.155 -4.954
5 ( 2.954, 3.109, 4.508): 5.226 -5.041
6 ( 2.956, 4.305, 4.464): 5.221 -5.071
7 ( 4.004, 4.918, 4.432): 5.167 -5.036
8 ( 2.906, 5.545, 4.340): 6.017 -5.656
9 ( 6.082, 3.723, 4.443): 4.941 -4.613
10 ( 5.042, 4.320, 4.314): 5.140 -4.971
11 ( 5.049, 1.913, 4.453): 4.946 -4.588
12 ( 2.587, 6.174, 3.973): 5.790 -5.226
13 ( 2.940, 1.918, 4.456): 4.936 -4.576
14 ( 4.963, 4.192, 4.647): 3.411 -2.933
15 ( 2.876, 6.116, 4.574): 5.814 -5.151
16 ( 3.121, 3.121, 4.327): 3.277 -2.768
--------------------------------------------------
Total SIC energy : 12.12422
Stabilizing potential: 0.00000
Center of Charge: [ 3.81680182 3.93021689 4.14203064]
Total Magnetic Moment: 1.000000
Spin contamination: 0.112483 electrons
Local Magnetic Moments:
0 -0.0423417895788
1 0.397146088555
2 -0.0405848559397
3 0.119747187852
4 0.252839477687
5 0.116445170666
6 0.000415671616134
7 -0.012251745007
8 0.000114383913021
9 -0.00429865639095
10 -0.00423691118369
11 0.0335705730653
12 0.183435404745
Forces in eV/Ang:
0 C 0.08768 -0.06104 -0.07275
1 C -0.09400 0.32265 -0.17676
2 C 0.08925 0.00121 -0.07638
3 C 0.08864 0.20058 -0.17746
4 C 0.80002 -1.13492 -0.35354
5 C -0.04465 -0.14168 -0.06485
6 H -0.09412 0.27714 -0.03845
7 H -0.09510 0.49318 0.01235
8 H -0.16041 0.12792 -0.03803
9 H 0.06462 0.17086 -0.00004
10 H 0.01956 0.08427 0.01862
11 H 0.27940 -0.23671 0.38730
12 O -0.03696 -0.76198 -0.41856
Positions:
0 C 3.2844 2.5241 4.4467
1 C 4.6866 2.5279 4.4438
2 C 5.3882 3.7451 4.4460
3 C 4.7286 4.9151 4.4446
4 C 3.3137 4.8867 4.4213
5 C 2.6021 3.6839 4.4504
6 H 2.7595 1.5942 4.4508
7 H 5.2306 1.5981 4.4553
8 H 6.4506 3.7155 4.4507
9 H 5.2414 5.8543 4.4514
10 H 1.5401 3.7098 4.4529
11 H 2.4404 6.4166 3.5756
12 O 2.6416 5.9723 4.4118
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OC C H |
| |H CH C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 18:29:55 +0.93 -59.023313 0 14 +1.0000
iter: 2 18:30:06 -0.40 -1.47 -61.935321 0 5 +1.0000
iter: 3 18:30:17 -1.09 -1.42 -62.400019 0 6 +1.0000
iter: 4 18:30:41 -0.34 -1.33 -60.775965 0 8 +1.0000
iter: 5 18:30:52 -0.50 -1.92 -61.069830 0 7 +1.0000
iter: 6 18:31:03 -0.73 -1.78 -61.472658 0 6 +1.0000
iter: 7 18:31:20 -1.37 -1.51 -61.495432 0 6 +1.0000
iter: 8 18:31:38 -1.45 -1.58 -61.280133 0 7 +1.0000
iter: 9 18:31:48 -1.47 -1.78 -61.202896 0 6 +1.0000
iter: 10 18:31:59 -1.87 -2.05 -61.226025 0 5 +1.0000
iter: 11 18:32:10 -2.20 -2.18 -61.218914 0 6 +1.0000
iter: 12 18:32:21 -1.71 -2.34 -61.205739 0 6 +1.0000
iter: 13 18:32:32 -2.00 -2.44 -61.221647 0 6 +1.0000
iter: 14 18:32:43 -2.57 -2.40 -61.227483 0 5 +1.0000
iter: 15 18:33:01 -3.15 -2.41 -61.226851 0 5 +1.0000
iter: 16 18:33:19 -3.53 -2.44 -61.227435 0 4 +1.0000
iter: 17 18:33:42 -3.33 -2.41 -61.227294 0 5 +1.0000
iter: 18 18:33:53 -3.11 -2.39 -61.226552 0 5 +1.0000
iter: 19 18:34:04 -2.71 -2.38 -61.221765 0 5 +1.0000
iter: 20 18:34:15 -3.08 -2.50 -61.222068 0 6 +1.0000
iter: 21 18:34:25 -3.11 -2.68 -61.222066 0 6 +1.0000
iter: 22 18:34:36 -2.95 -2.82 -61.221980 0 5 +1.0000
iter: 23 18:34:47 -3.39 -2.87 -61.222689 0 4 +1.0000
iter: 24 18:34:58 -3.19 -2.93 -61.222940 0 5 +1.0000
iter: 25 18:35:09 -3.87 -2.93 -61.223115 0 4 +1.0000
iter: 26 18:35:40 -3.89 -3.02 -61.223048 0 4 +1.0000
iter: 27 18:35:51 -3.29 -3.04 -61.223193 0 5 +1.0000
iter: 28 18:36:02 -4.06 -2.97 -61.223260 0 4 +1.0000
iter: 29 18:36:13 -4.71 -3.06 -61.223184 0 3 +1.0000
iter: 30 18:36:24 -3.89 -3.11 -61.223405 0 4 +1.0000
iter: 31 18:36:34 -3.29 -2.96 -61.222646 0 5 +1.0000
iter: 32 18:36:45 -3.88 -3.26 -61.223031 0 4 +1.0000
iter: 33 18:36:56 -4.02 -3.25 -61.222977 0 4 +1.0000
iter: 34 18:37:07 -3.57 -3.39 -61.223245 0 4 +1.0000
iter: 35 18:37:18 -4.06 -3.14 -61.223004 0 4 +1.0000
iter: 36 18:37:29 -3.69 -3.38 -61.223575 0 4 +1.0000
iter: 37 18:37:39 -3.90 -2.96 -61.223004 0 4 +1.0000
iter: 38 18:37:50 -4.11 -3.20 -61.222938 0 3 +1.0000
iter: 39 18:38:01 -4.58 -3.38 -61.223092 0 4 +1.0000
iter: 40 18:38:12 -4.34 -3.35 -61.223307 0 4 +1.0000
iter: 41 18:38:47 -4.12 -3.15 -61.222913 0 4 +1.0000
iter: 42 18:38:58 -3.99 -3.41 -61.222938 0 4 +1.0000
iter: 43 18:39:09 -4.29 -3.43 -61.223072 0 4 +1.0000
iter: 44 18:39:20 -3.95 -3.50 -61.223220 0 4 +1.0000
iter: 45 18:39:31 -4.27 -3.19 -61.222986 0 4 +1.0000
iter: 46 18:39:41 -4.37 -3.53 -61.222948 0 3 +1.0000
iter: 47 18:39:52 -4.88 -4.00 -61.223086 0 3 +1.0000
iter: 48 18:40:14 -5.33 -3.94 -61.223034 0 3 +1.0000
iter: 49 18:40:24 -5.56 -3.97 -61.222971 0 1 +1.0000
iter: 50 18:40:34 -5.80 -3.86 -61.223056 0 2 +1.0000
iter: 51 18:40:45 -6.08 -3.81 -61.223149 0 2 +1.0000
iter: 52 18:40:55 -6.43 -3.86 -61.223071 0 2 +1.0000
iter: 53 18:40:59 -6.48 -3.86 -61.223059 0 3 +1.0000
iter: 54 18:41:03 -6.89 -3.91 -61.223002 0 1 +1.0000
iter: 55 18:41:07 -5.31 -3.89 -61.223082 0 3 +1.0000
iter: 56 18:41:11 -6.00 -4.19 -61.223035 0 2 +1.0000
iter: 57 18:41:15 -4.95 -4.21 -61.223025 0 3 +1.0000
iter: 58 18:41:18 -5.62 -3.78 -61.223088 0 3 +1.0000
iter: 59 18:41:22 -6.46 -4.00 -61.223123 0 1 +1.0000
iter: 60 18:41:26 -5.87 -4.07 -61.223071 0 3 +1.0000
iter: 61 18:41:30 -5.54 -4.17 -61.223067 0 3 +1.0000
iter: 62 18:41:34 -5.96 -4.19 -61.222999 0 2 +1.0000
iter: 63 18:41:37 -6.24 -4.24 -61.223010 0 2 +1.0000
iter: 64 18:41:41 -6.06 -4.40 -61.223038 0 3 +1.0000
iter: 65 18:41:45 -6.52 -4.31 -61.223055 0 2 +1.0000
iter: 66 18:41:49 -7.15 -4.33 -61.223056 0 1 +1.0000
iter: 67 18:41:53 -6.90 -4.31 -61.223066 0 2 +1.0000
iter: 68 18:41:57 -7.54 -4.37 -61.223034 0 1 +1.0000
------------------------------------
Converged After 68 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +82.818531
Potential: -85.751478
External: +0.000000
XC: -59.672526
Entropy (-ST): -0.000000
Local: +1.382439
-------------------------
Free Energy: -61.223034
Zero Kelvin: -61.223034
Fermi Level: -12.13739
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -36.69912 1.00000 -36.44863 1.00000
1 -30.69429 1.00000 -30.49164 1.00000
2 -27.85017 1.00000 -27.76533 1.00000
3 -27.49267 1.00000 -27.13879 1.00000
4 -24.47971 1.00000 -24.23447 1.00000
5 -24.00305 1.00000 -23.88722 1.00000
6 -22.50611 1.00000 -22.38341 1.00000
7 -20.68679 1.00000 -20.55261 1.00000
8 -20.50494 1.00000 -20.38516 1.00000
9 -19.34944 1.00000 -19.04211 1.00000
10 -18.83885 1.00000 -18.79490 1.00000
11 -18.79546 1.00000 -18.60982 1.00000
12 -17.25292 1.00000 -17.17622 1.00000
13 -16.98070 1.00000 -16.88848 1.00000
14 -16.30268 1.00000 -15.73133 1.00000
15 -15.32661 1.00000 -15.11369 1.00000
16 -13.44342 1.00000 -13.46645 1.00000
17 -13.24174 1.00000 -11.03305 0.00000
18 -7.13042 0.00000 -6.42008 0.00000
19 -6.55841 0.00000 -6.30174 0.00000
20 -3.90097 0.00000 -3.73734 0.00000
21 -2.98215 0.00000 -2.68646 0.00000
22 -2.46670 0.00000 -2.28006 0.00000
23 -1.98586 0.00000 -1.84843 0.00000
24 -1.41521 0.00000 -1.31100 0.00000
25 -1.35481 0.00000 -1.24826 0.00000
26 -1.16806 0.00000 -1.02911 0.00000
27 -0.40115 0.00000 -0.32064 0.00000
28 -0.19783 0.00000 -0.06657 0.00000
29 0.02573 0.00000 0.21125 0.00000
30 0.21076 0.00000 0.31096 0.00000
31 0.44008 0.00000 0.51415 0.00000
32 0.67406 0.00000 0.75757 0.00000
33 0.90027 0.00000 1.03223 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.828, 6.152, 4.573): 6.138 -5.511
1 ( 1.919, 3.708, 4.468): 4.930 -4.599
2 ( 5.057, 5.532, 4.463): 4.888 -4.668
3 ( 4.347, 2.702, 4.284): 3.387 -2.841
4 ( 5.024, 3.131, 4.489): 5.133 -4.951
5 ( 5.050, 4.333, 4.507): 5.250 -5.089
6 ( 4.010, 4.905, 4.477): 5.160 -5.026
7 ( 2.947, 3.110, 4.487): 5.261 -5.077
8 ( 2.930, 5.529, 4.357): 6.095 -5.758
9 ( 2.941, 1.920, 4.449): 4.945 -4.587
10 ( 6.081, 3.725, 4.450): 4.954 -4.628
11 ( 5.038, 1.937, 4.471): 4.927 -4.571
12 ( 2.575, 6.151, 3.945): 5.918 -5.388
13 ( 2.969, 4.292, 4.511): 5.189 -5.031
14 ( 3.996, 2.531, 4.509): 5.124 -4.916
15 ( 2.370, 5.865, 4.524): 6.135 -5.559
16 ( 4.715, 4.478, 4.292): 3.316 -2.810
17 ( 2.985, 3.905, 4.279): 3.359 -2.824
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.378, 5.851, 4.517): 6.014 -5.429
1 ( 5.061, 5.537, 4.445): 4.899 -4.681
2 ( 1.912, 3.707, 4.456): 4.943 -4.614
3 ( 5.032, 3.142, 4.424): 5.155 -4.976
4 ( 3.983, 2.530, 4.460): 5.159 -4.958
5 ( 2.951, 3.104, 4.508): 5.250 -5.064
6 ( 2.967, 4.289, 4.462): 5.236 -5.087
7 ( 4.014, 4.906, 4.421): 5.186 -5.057
8 ( 2.911, 5.512, 4.316): 6.027 -5.671
9 ( 6.080, 3.726, 4.442): 4.952 -4.625
10 ( 5.049, 4.325, 4.313): 5.160 -4.991
11 ( 5.047, 1.924, 4.451): 4.949 -4.595
12 ( 2.603, 6.165, 3.975): 5.824 -5.269
13 ( 2.940, 1.922, 4.455): 4.942 -4.584
14 ( 4.962, 4.198, 4.642): 3.416 -2.941
15 ( 2.888, 6.051, 4.580): 5.736 -5.084
16 ( 3.125, 3.115, 4.320): 3.289 -2.783
--------------------------------------------------
Total SIC energy : 11.99876
Stabilizing potential: 0.00000
Center of Charge: [ 3.81455111 3.95608277 4.14391207]
Total Magnetic Moment: 1.000000
Spin contamination: 0.119060 electrons
Local Magnetic Moments:
0 -0.0483110306744
1 0.400021727162
2 -0.0425080627363
3 0.121173121764
4 0.238946139978
5 0.122083475737
6 0.000615505357388
7 -0.0122549639545
8 0.000166636595077
9 -0.00435555141145
10 -0.00440767549909
11 0.0320881569788
12 0.196742520703
Forces in eV/Ang:
0 C 0.15819 -0.42475 -0.07262
1 C -0.01084 0.18633 -0.14831
2 C 0.22275 -0.24200 -0.09503
3 C 0.07316 0.26548 -0.21639
4 C 0.59219 -0.81420 -0.31503
5 C -0.02037 -0.08907 -0.06093
6 H -0.08653 0.10633 -0.03903
7 H -0.05925 0.41557 0.00188
8 H 0.04379 0.08581 -0.02689
9 H 0.02573 0.17629 -0.00520
10 H -0.02932 0.11159 0.02050
11 H 0.34002 -0.14958 0.18701
12 O -0.48359 -0.16310 -0.29133
Positions:
0 C 3.2854 2.5206 4.4437
1 C 4.6835 2.5383 4.4381
2 C 5.3908 3.7482 4.4424
3 C 4.7379 4.9187 4.4377
4 C 3.3296 4.8622 4.4078
5 C 2.6029 3.6755 4.4485
6 H 2.7563 1.6016 4.4493
7 H 5.2283 1.6143 4.4555
8 H 6.4482 3.7194 4.4494
9 H 5.2431 5.8606 4.4512
10 H 1.5411 3.7135 4.4535
11 H 2.4515 6.4099 3.5843
12 O 2.6406 5.9343 4.3993
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OC C H |
| |H CH C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 18:42:50 +0.95 -58.968857 0 14 +1.0000
iter: 2 18:43:01 -0.37 -1.47 -61.958005 0 5 +1.0000
iter: 3 18:43:18 -1.02 -1.42 -62.410545 0 6 +1.0000
iter: 4 18:43:41 -0.40 -1.33 -60.928509 0 8 +1.0000
iter: 5 18:43:52 -0.58 -1.89 -61.131038 0 8 +1.0000
iter: 6 18:44:03 -0.85 -1.84 -61.427573 0 6 +1.0000
iter: 7 18:44:20 -1.51 -1.59 -61.431896 0 6 +1.0000
iter: 8 18:44:38 -1.73 -1.68 -61.334188 0 7 +1.0000
iter: 9 18:44:49 -1.66 -1.86 -61.268069 0 6 +1.0000
iter: 10 18:45:00 -2.16 -2.16 -61.290885 0 5 +1.0000
iter: 11 18:45:11 -1.92 -2.19 -61.261895 0 6 +1.0000
iter: 12 18:45:22 -1.77 -2.48 -61.264553 0 7 +1.0000
iter: 13 18:45:33 -2.23 -2.55 -61.276035 0 5 +1.0000
iter: 14 18:45:43 -2.79 -2.53 -61.279827 0 4 +1.0000
iter: 15 18:45:54 -2.90 -2.47 -61.283184 0 5 +1.0000
iter: 16 18:46:05 -3.32 -2.36 -61.284000 0 4 +1.0000
iter: 17 18:46:35 -3.75 -2.35 -61.283277 0 5 +1.0000
iter: 18 18:46:53 -2.97 -2.35 -61.276832 0 5 +1.0000
iter: 19 18:47:04 -2.52 -2.43 -61.271759 0 5 +1.0000
iter: 20 18:47:15 -2.83 -2.65 -61.273642 0 5 +1.0000
iter: 21 18:47:26 -2.21 -2.71 -61.276507 0 6 +1.0000
iter: 22 18:47:36 -3.20 -2.46 -61.277744 0 5 +1.0000
iter: 23 18:47:47 -2.48 -2.51 -61.286314 0 6 +1.0000
iter: 24 18:47:58 -3.06 -2.30 -61.289102 0 4 +1.0000
iter: 25 18:48:09 -2.55 -2.27 -61.275706 0 6 +1.0000
iter: 26 18:48:20 -3.41 -2.41 -61.279769 0 5 +1.0000
iter: 27 18:48:31 -3.11 -2.39 -61.276293 0 5 +1.0000
iter: 28 18:48:41 -2.92 -2.49 -61.273976 0 5 +1.0000
iter: 29 18:48:52 -2.64 -2.55 -61.272579 0 6 +1.0000
iter: 30 18:49:03 -3.04 -2.66 -61.274509 0 5 +1.0000
iter: 31 18:49:14 -2.96 -2.72 -61.274525 0 6 +1.0000
iter: 32 18:49:25 -3.72 -2.73 -61.275240 0 5 +1.0000
iter: 33 18:49:36 -3.18 -2.73 -61.276591 0 5 +1.0000
iter: 34 18:49:46 -3.76 -2.60 -61.276877 0 5 +1.0000
iter: 35 18:49:57 -3.84 -2.58 -61.275845 0 5 +1.0000
iter: 36 18:50:08 -3.97 -2.60 -61.275261 0 5 +1.0000
iter: 37 18:50:19 -3.63 -2.68 -61.274680 0 5 +1.0000
iter: 38 18:50:30 -3.25 -2.71 -61.274298 0 5 +1.0000
iter: 39 18:50:41 -3.51 -2.76 -61.274562 0 6 +1.0000
iter: 40 18:50:51 -4.01 -2.77 -61.274567 0 4 +1.0000
iter: 41 18:51:08 -3.96 -2.84 -61.274562 0 4 +1.0000
iter: 42 18:51:26 -4.21 -2.91 -61.274685 0 3 +1.0000
iter: 43 18:51:37 -4.16 -2.94 -61.274597 0 4 +1.0000
iter: 44 18:51:47 -4.02 -2.92 -61.274648 0 5 +1.0000
iter: 45 18:51:58 -4.27 -2.99 -61.274664 0 4 +1.0000
iter: 46 18:52:09 -4.65 -3.04 -61.274654 0 4 +1.0000
iter: 47 18:52:20 -4.24 -3.00 -61.274585 0 4 +1.0000
iter: 48 18:52:31 -4.69 -3.08 -61.274618 0 4 +1.0000
iter: 49 18:52:48 -3.63 -3.05 -61.274607 0 4 +1.0000
iter: 50 18:52:59 -3.65 -3.09 -61.274424 0 5 +1.0000
iter: 51 18:53:10 -3.14 -3.13 -61.274719 0 5 +1.0000
iter: 52 18:53:21 -3.41 -2.87 -61.274339 0 5 +1.0000
iter: 53 18:53:32 -3.80 -3.39 -61.274460 0 4 +1.0000
iter: 54 18:53:42 -4.24 -3.38 -61.274468 0 4 +1.0000
iter: 55 18:53:53 -4.44 -3.50 -61.274528 0 4 +1.0000
iter: 56 18:54:04 -4.74 -3.46 -61.274543 0 4 +1.0000
iter: 57 18:54:15 -4.94 -3.56 -61.274550 0 3 +1.0000
iter: 58 18:54:36 -4.93 -3.62 -61.274504 0 4 +1.0000
iter: 59 18:54:47 -4.93 -3.63 -61.274507 0 4 +1.0000
iter: 60 18:54:57 -4.67 -3.64 -61.274554 0 4 +1.0000
iter: 61 18:55:01 -5.03 -3.58 -61.274441 0 3 +1.0000
iter: 62 18:55:11 -5.00 -3.49 -61.274563 0 4 +1.0000
iter: 63 18:55:22 -5.11 -3.53 -61.274452 0 3 +1.0000
iter: 64 18:55:33 -4.88 -3.63 -61.274557 0 4 +1.0000
iter: 65 18:56:14 -4.82 -3.59 -61.274473 0 4 +1.0000
iter: 66 18:56:25 -4.96 -3.95 -61.274560 0 3 +1.0000
iter: 67 18:56:46 -5.29 -3.90 -61.274549 0 3 +1.0000
iter: 68 18:57:14 -5.99 -3.97 -61.274481 0 2 +1.0000
iter: 69 18:57:25 -6.35 -4.00 -61.274437 0 2 +1.0000
iter: 70 18:57:29 -5.34 -4.01 -61.274479 0 3 +1.0000
iter: 71 18:57:33 -5.72 -3.78 -61.274573 0 2 +1.0000
iter: 72 18:57:44 -5.35 -3.72 -61.274553 0 3 +1.0000
iter: 73 18:57:54 -6.06 -3.93 -61.274513 0 3 +1.0000
iter: 74 18:57:58 -5.89 -3.87 -61.274508 0 3 +1.0000
iter: 75 18:58:02 -5.68 -3.76 -61.274529 0 3 +1.0000
iter: 76 18:58:06 -5.67 -3.66 -61.274557 0 3 +1.0000
iter: 77 18:58:16 -5.39 -3.79 -61.274546 0 3 +1.0000
iter: 78 18:58:20 -5.97 -3.97 -61.274497 0 3 +1.0000
iter: 79 18:58:24 -5.57 -3.95 -61.274477 0 3 +1.0000
iter: 80 18:58:28 -5.52 -3.78 -61.274563 0 3 +1.0000
iter: 81 18:58:31 -5.64 -3.96 -61.274479 0 3 +1.0000
iter: 82 18:58:35 -4.64 -3.80 -61.274530 0 4 +1.0000
iter: 83 18:58:46 -4.97 -3.90 -61.274489 0 4 +1.0000
iter: 84 18:58:50 -5.94 -4.36 -61.274570 0 2 +1.0000
iter: 85 18:59:01 -6.75 -4.40 -61.274567 0 2 +1.0000
iter: 86 18:59:04 -7.13 -4.51 -61.274514 0 1 +1.0000
iter: 87 18:59:08 -7.64 -4.49 -61.274553 0 1 +1.0000
------------------------------------
Converged After 87 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +86.117116
Potential: -88.306227
External: +0.000000
XC: -60.487939
Entropy (-ST): -0.000000
Local: +1.402497
-------------------------
Free Energy: -61.274553
Zero Kelvin: -61.274553
Fermi Level: -12.12005
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -36.78952 1.00000 -36.51330 1.00000
1 -30.76238 1.00000 -30.56555 1.00000
2 -27.93507 1.00000 -27.85373 1.00000
3 -27.50936 1.00000 -27.16676 1.00000
4 -24.56431 1.00000 -24.33470 1.00000
5 -24.05383 1.00000 -23.93778 1.00000
6 -22.53995 1.00000 -22.42733 1.00000
7 -20.68727 1.00000 -20.54940 1.00000
8 -20.53980 1.00000 -20.42488 1.00000
9 -19.40989 1.00000 -19.08267 1.00000
10 -18.92922 1.00000 -18.88723 1.00000
11 -18.82232 1.00000 -18.62772 1.00000
12 -17.22145 1.00000 -17.14763 1.00000
13 -17.05146 1.00000 -16.96065 1.00000
14 -16.34850 1.00000 -15.76270 1.00000
15 -15.37744 1.00000 -15.13880 1.00000
16 -13.51027 1.00000 -13.50552 1.00000
17 -13.24077 1.00000 -10.99932 0.00000
18 -7.08301 0.00000 -6.39011 0.00000
19 -6.55713 0.00000 -6.29552 0.00000
20 -3.85500 0.00000 -3.69462 0.00000
21 -2.97225 0.00000 -2.68268 0.00000
22 -2.44865 0.00000 -2.26599 0.00000
23 -1.98363 0.00000 -1.84282 0.00000
24 -1.41696 0.00000 -1.29984 0.00000
25 -1.33878 0.00000 -1.24759 0.00000
26 -1.16157 0.00000 -1.01652 0.00000
27 -0.41421 0.00000 -0.33404 0.00000
28 -0.19380 0.00000 -0.06819 0.00000
29 0.03540 0.00000 0.22000 0.00000
30 0.19384 0.00000 0.29115 0.00000
31 0.43335 0.00000 0.50498 0.00000
32 0.73004 0.00000 0.81701 0.00000
33 0.90592 0.00000 1.04590 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.829, 6.106, 4.574): 6.136 -5.531
1 ( 1.921, 3.708, 4.469): 4.929 -4.598
2 ( 5.060, 5.537, 4.461): 4.888 -4.667
3 ( 4.374, 2.712, 4.265): 3.409 -2.869
4 ( 5.021, 3.140, 4.489): 5.137 -4.955
5 ( 5.058, 4.339, 4.506): 5.255 -5.092
6 ( 4.022, 4.895, 4.471): 5.169 -5.035
7 ( 2.944, 3.102, 4.488): 5.272 -5.086
8 ( 2.927, 5.494, 4.335): 6.105 -5.772
9 ( 2.941, 1.920, 4.447): 4.961 -4.605
10 ( 6.082, 3.727, 4.448): 4.965 -4.640
11 ( 5.037, 1.950, 4.470): 4.933 -4.581
12 ( 2.582, 6.132, 3.942): 5.935 -5.412
13 ( 2.983, 4.274, 4.508): 5.199 -5.042
14 ( 3.995, 2.536, 4.508): 5.127 -4.920
15 ( 2.365, 5.829, 4.504): 6.144 -5.577
16 ( 4.706, 4.499, 4.271): 3.335 -2.834
17 ( 2.980, 3.866, 4.264): 3.376 -2.847
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.364, 5.818, 4.489): 6.069 -5.502
1 ( 5.064, 5.543, 4.442): 4.901 -4.682
2 ( 1.914, 3.707, 4.456): 4.944 -4.615
3 ( 5.029, 3.150, 4.417): 5.161 -4.984
4 ( 3.982, 2.533, 4.457): 5.165 -4.965
5 ( 2.949, 3.096, 4.508): 5.260 -5.072
6 ( 2.981, 4.271, 4.459): 5.249 -5.101
7 ( 4.026, 4.896, 4.405): 5.198 -5.068
8 ( 2.913, 5.478, 4.288): 6.014 -5.663
9 ( 6.081, 3.727, 4.441): 4.963 -4.638
10 ( 5.060, 4.331, 4.311): 5.174 -5.005
11 ( 5.046, 1.936, 4.449): 4.957 -4.608
12 ( 2.620, 6.163, 3.981): 5.873 -5.329
13 ( 2.941, 1.922, 4.453): 4.957 -4.600
14 ( 4.964, 4.200, 4.634): 3.413 -2.938
15 ( 2.894, 5.973, 4.588): 5.621 -4.977
16 ( 3.133, 3.102, 4.311): 3.295 -2.792
--------------------------------------------------
Total SIC energy : 11.88644
Stabilizing potential: 0.00000
Center of Charge: [ 3.81741727 3.98114106 4.14637512]
Total Magnetic Moment: 1.000000
Spin contamination: 0.125418 electrons
Local Magnetic Moments:
0 -0.0535837510877
1 0.396896619578
2 -0.0442881833423
3 0.122419303313
4 0.227175140599
5 0.128004881244
6 0.000855535633654
7 -0.0119501344308
8 0.000215574955585
9 -0.00436194418905
10 -0.00456635098973
11 0.0311962732586
12 0.211987035458
Forces in eV/Ang:
0 C 0.12432 -0.30608 -0.07376
1 C 0.08750 -0.00157 -0.12541
2 C 0.23066 -0.18801 -0.11073
3 C -0.00320 0.13430 -0.28250
4 C 0.33488 -0.27687 -0.26813
5 C 0.07029 -0.23590 -0.03843
6 H -0.12270 -0.21454 -0.03933
7 H 0.03414 0.24996 -0.00396
8 H 0.25293 0.00849 -0.01033
9 H 0.01927 0.20484 -0.01526
10 H -0.00906 0.12113 0.02088
11 H 0.42242 0.03524 -0.03512
12 O -0.80028 -0.00475 -0.16333
Positions:
0 C 3.2871 2.5161 4.4401
1 C 4.6821 2.5465 4.4317
2 C 5.3953 3.7505 4.4377
3 C 4.7460 4.9220 4.4279
4 C 3.3450 4.8418 4.3929
5 C 2.6051 3.6639 4.4465
6 H 2.7516 1.6035 4.4475
7 H 5.2275 1.6304 4.4556
8 H 6.4501 3.7224 4.4483
9 H 5.2448 5.8689 4.4508
10 H 1.5423 3.7182 4.4544
11 H 2.4669 6.4056 3.5905
12 O 2.6297 5.8979 4.3869
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OC C H |
| |H CH C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 19:00:05 +0.96 -58.944063 0 14 +1.0000
iter: 2 19:00:16 -0.35 -1.45 -62.001182 0 5 +1.0000
iter: 3 19:00:27 -1.06 -1.41 -62.463578 0 7 +1.0000
iter: 4 19:00:51 -0.38 -1.32 -60.957959 0 9 +1.0000
iter: 5 19:01:02 -0.67 -1.92 -61.199922 0 7 +1.0000
iter: 6 19:01:12 -0.96 -1.87 -61.439583 0 6 +1.0000
iter: 7 19:01:36 -1.60 -1.63 -61.456405 0 5 +1.0000
iter: 8 19:01:54 -1.81 -1.70 -61.372295 0 7 +1.0000
iter: 9 19:02:05 -1.60 -1.87 -61.297693 0 6 +1.0000
iter: 10 19:02:16 -2.16 -2.23 -61.326769 0 5 +1.0000
iter: 11 19:02:27 -1.76 -2.23 -61.296825 0 6 +1.0000
iter: 12 19:02:38 -2.09 -2.40 -61.309570 0 7 +1.0000
iter: 13 19:02:48 -2.54 -2.59 -61.314954 0 3 +1.0000
iter: 14 19:02:59 -2.85 -2.54 -61.318010 0 5 +1.0000
iter: 15 19:03:10 -3.21 -2.53 -61.317979 0 4 +1.0000
iter: 16 19:03:21 -3.64 -2.53 -61.318734 0 3 +1.0000
iter: 17 19:03:53 -3.70 -2.53 -61.319141 0 4 +1.0000
iter: 18 19:04:16 -2.55 -2.52 -61.310229 0 6 +1.0000
iter: 19 19:04:27 -3.01 -2.70 -61.312033 0 4 +1.0000
iter: 20 19:04:38 -3.00 -2.72 -61.314023 0 6 +1.0000
iter: 21 19:04:48 -3.79 -2.75 -61.314516 0 3 +1.0000
iter: 22 19:05:06 -3.81 -2.74 -61.313596 0 4 +1.0000
iter: 23 19:05:24 -3.01 -2.77 -61.316117 0 5 +1.0000
iter: 24 19:05:35 -3.12 -2.63 -61.313579 0 5 +1.0000
iter: 25 19:05:46 -3.91 -2.76 -61.313999 0 3 +1.0000
iter: 26 19:06:17 -3.65 -2.78 -61.313697 0 5 +1.0000
iter: 27 19:06:28 -3.82 -2.73 -61.313196 0 4 +1.0000
iter: 28 19:06:46 -2.58 -2.76 -61.316443 0 6 +1.0000
iter: 29 19:06:57 -3.11 -2.60 -61.313491 0 6 +1.0000
iter: 30 19:07:07 -3.08 -2.76 -61.316875 0 6 +1.0000
iter: 31 19:07:18 -3.55 -2.49 -61.318527 0 4 +1.0000
iter: 32 19:07:29 -2.65 -2.43 -61.311783 0 6 +1.0000
iter: 33 19:07:40 -3.19 -2.68 -61.312278 0 4 +1.0000
iter: 34 19:07:51 -3.48 -2.91 -61.312542 0 4 +1.0000
iter: 35 19:08:02 -3.58 -3.05 -61.313328 0 5 +1.0000
iter: 36 19:08:12 -3.07 -2.94 -61.312378 0 5 +1.0000
iter: 37 19:08:23 -3.77 -3.14 -61.312739 0 5 +1.0000
iter: 38 19:08:34 -4.48 -3.35 -61.312780 0 3 +1.0000
iter: 39 19:08:45 -4.84 -3.36 -61.312787 0 3 +1.0000
iter: 40 19:08:55 -4.42 -3.35 -61.312905 0 4 +1.0000
iter: 41 19:09:12 -4.86 -3.38 -61.312891 0 3 +1.0000
iter: 42 19:09:54 -4.58 -3.34 -61.312941 0 4 +1.0000
iter: 43 19:10:05 -4.68 -3.35 -61.312874 0 4 +1.0000
iter: 44 19:10:16 -5.04 -3.42 -61.313001 0 3 +1.0000
iter: 45 19:10:37 -5.37 -3.39 -61.312893 0 3 +1.0000
iter: 46 19:10:48 -4.85 -3.37 -61.312906 0 4 +1.0000
iter: 47 19:11:12 -5.46 -3.42 -61.312886 0 3 +1.0000
iter: 48 19:11:23 -5.81 -3.40 -61.312936 0 3 +1.0000
iter: 49 19:11:34 -5.10 -3.41 -61.313038 0 3 +1.0000
iter: 50 19:11:44 -5.73 -3.43 -61.312884 0 3 +1.0000
iter: 51 19:12:06 -4.44 -3.45 -61.312838 0 4 +1.0000
iter: 52 19:12:16 -4.87 -3.47 -61.312943 0 4 +1.0000
iter: 53 19:12:51 -5.53 -3.50 -61.312952 0 3 +1.0000
iter: 54 19:13:02 -5.04 -3.53 -61.312990 0 3 +1.0000
iter: 55 19:13:37 -4.83 -3.59 -61.312870 0 4 +1.0000
iter: 56 19:13:55 -4.85 -3.86 -61.312736 0 3 +1.0000
iter: 57 19:14:05 -5.58 -4.03 -61.312941 0 3 +1.0000
iter: 58 19:14:27 -5.28 -3.97 -61.312824 0 3 +1.0000
iter: 59 19:14:48 -5.76 -3.85 -61.312832 0 2 +1.0000
iter: 60 19:14:58 -6.15 -3.77 -61.312962 0 1 +1.0000
iter: 61 19:15:19 -6.07 -3.75 -61.312856 0 2 +1.0000
iter: 62 19:15:30 -5.72 -3.73 -61.312967 0 3 +1.0000
iter: 63 19:15:48 -6.02 -3.80 -61.312869 0 3 +1.0000
iter: 64 19:15:58 -5.37 -3.75 -61.312979 0 3 +1.0000
iter: 65 19:16:09 -5.44 -3.86 -61.312952 0 3 +1.0000
iter: 66 19:16:20 -5.01 -3.87 -61.312753 0 3 +1.0000
iter: 67 19:16:31 -5.85 -3.86 -61.312908 0 3 +1.0000
iter: 68 19:17:02 -5.22 -3.95 -61.312984 0 3 +1.0000
iter: 69 19:17:06 -5.88 -4.16 -61.312850 0 3 +1.0000
iter: 70 19:17:16 -6.28 -4.31 -61.312715 0 1 +1.0000
iter: 71 19:17:27 -6.46 -4.31 -61.312874 0 2 +1.0000
iter: 72 19:17:31 -6.71 -4.24 -61.312686 0 1 +1.0000
iter: 73 19:17:35 -7.10 -4.24 -61.312871 0 2 +1.0000
iter: 74 19:17:39 -6.90 -4.24 -61.312940 0 2 +1.0000
iter: 75 19:17:42 -6.51 -4.26 -61.312816 0 2 +1.0000
iter: 76 19:17:46 -6.99 -4.35 -61.312975 0 1 +1.0000
iter: 77 19:17:50 -7.13 -4.38 -61.312943 0 2 +1.0000
iter: 78 19:17:54 -7.80 -4.38 -61.312783 0 1 +1.0000
------------------------------------
Converged After 78 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +88.085981
Potential: -89.821019
External: +0.000000
XC: -60.990127
Entropy (-ST): -0.000000
Local: +1.412382
-------------------------
Free Energy: -61.312783
Zero Kelvin: -61.312783
Fermi Level: -12.10117
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -36.83513 1.00000 -36.54324 1.00000
1 -30.81396 1.00000 -30.62361 1.00000
2 -28.00315 1.00000 -27.92644 1.00000
3 -27.51507 1.00000 -27.18243 1.00000
4 -24.62727 1.00000 -24.41548 1.00000
5 -24.07187 1.00000 -23.95390 1.00000
6 -22.54811 1.00000 -22.44611 1.00000
7 -20.68316 1.00000 -20.55029 1.00000
8 -20.55442 1.00000 -20.43988 1.00000
9 -19.45437 1.00000 -19.10186 1.00000
10 -18.99530 1.00000 -18.95649 1.00000
11 -18.81619 1.00000 -18.62408 1.00000
12 -17.19335 1.00000 -17.12252 1.00000
13 -17.09893 1.00000 -17.00828 1.00000
14 -16.38871 1.00000 -15.80883 1.00000
15 -15.44060 1.00000 -15.16745 1.00000
16 -13.57956 1.00000 -13.53970 1.00000
17 -13.24003 1.00000 -10.96231 0.00000
18 -7.05324 0.00000 -6.36660 0.00000
19 -6.55386 0.00000 -6.29481 0.00000
20 -3.81943 0.00000 -3.66397 0.00000
21 -2.96680 0.00000 -2.68279 0.00000
22 -2.44780 0.00000 -2.26871 0.00000
23 -1.99586 0.00000 -1.85273 0.00000
24 -1.42025 0.00000 -1.29620 0.00000
25 -1.33127 0.00000 -1.24728 0.00000
26 -1.14715 0.00000 -0.99777 0.00000
27 -0.43847 0.00000 -0.35830 0.00000
28 -0.19482 0.00000 -0.07383 0.00000
29 0.03902 0.00000 0.21972 0.00000
30 0.16716 0.00000 0.26163 0.00000
31 0.42036 0.00000 0.49068 0.00000
32 0.75786 0.00000 0.85010 0.00000
33 0.90203 0.00000 1.03768 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.820, 6.053, 4.575): 6.108 -5.517
1 ( 1.924, 3.706, 4.471): 4.924 -4.594
2 ( 5.062, 5.542, 4.459): 4.881 -4.658
3 ( 4.435, 2.732, 4.243): 3.439 -2.907
4 ( 5.020, 3.146, 4.491): 5.135 -4.952
5 ( 5.067, 4.344, 4.501): 5.254 -5.090
6 ( 4.034, 4.888, 4.467): 5.176 -5.040
7 ( 2.942, 3.093, 4.491): 5.288 -5.099
8 ( 2.918, 5.463, 4.311): 6.101 -5.771
9 ( 2.941, 1.917, 4.444): 4.965 -4.609
10 ( 6.085, 3.728, 4.445): 4.972 -4.646
11 ( 5.036, 1.962, 4.471): 4.942 -4.594
12 ( 2.588, 6.122, 3.940): 5.960 -5.445
13 ( 2.997, 4.256, 4.499): 5.200 -5.043
14 ( 3.996, 2.538, 4.505): 5.129 -4.921
15 ( 2.350, 5.794, 4.483): 6.164 -5.607
16 ( 4.670, 4.543, 4.243): 3.362 -2.867
17 ( 2.968, 3.793, 4.251): 3.388 -2.863
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.344, 5.787, 4.468): 6.124 -5.574
1 ( 5.067, 5.548, 4.438): 4.896 -4.676
2 ( 1.916, 3.705, 4.456): 4.942 -4.614
3 ( 5.029, 3.157, 4.410): 5.164 -4.988
4 ( 3.982, 2.536, 4.453): 5.168 -4.969
5 ( 2.949, 3.085, 4.507): 5.274 -5.085
6 ( 2.995, 4.254, 4.456): 5.248 -5.102
7 ( 4.036, 4.889, 4.385): 5.208 -5.079
8 ( 2.911, 5.448, 4.267): 6.004 -5.658
9 ( 6.084, 3.728, 4.440): 4.970 -4.644
10 ( 5.071, 4.336, 4.309): 5.186 -5.017
11 ( 5.046, 1.947, 4.447): 4.969 -4.625
12 ( 2.623, 6.153, 3.980): 5.908 -5.376
13 ( 2.941, 1.920, 4.451): 4.960 -4.603
14 ( 4.964, 4.205, 4.622): 3.404 -2.929
15 ( 2.890, 5.908, 4.586): 5.522 -4.879
16 ( 3.144, 3.083, 4.301): 3.305 -2.805
--------------------------------------------------
Total SIC energy : 11.79625
Stabilizing potential: 0.00000
Center of Charge: [ 3.82902765 4.00721677 4.14831759]
Total Magnetic Moment: 1.000000
Spin contamination: 0.134199 electrons
Local Magnetic Moments:
0 -0.0628323604379
1 0.396944510959
2 -0.0464329337563
3 0.124901221187
4 0.214423394603
5 0.137287461041
6 0.0012171804893
7 -0.011715167466
8 0.000290945117863
9 -0.00442714787017
10 -0.00487493028362
11 0.0290506109145
12 0.226167215502
Forces in eV/Ang:
0 C 0.06232 -0.42467 -0.06542
1 C 0.18609 -0.07258 -0.11365
2 C 0.20647 -0.13776 -0.12748
3 C 0.00622 0.14780 -0.34021
4 C -0.02973 0.15184 -0.15228
5 C 0.08805 -0.07691 -0.01339
6 H -0.07043 -0.36215 -0.03998
7 H 0.16517 0.01429 -0.01628
8 H 0.35472 -0.05075 0.00810
9 H -0.02239 0.13835 -0.03415
10 H 0.07726 0.09579 0.02254
11 H 0.52552 0.21986 -0.17068
12 O -0.75030 -0.01072 -0.06088
Positions:
0 C 3.2889 2.5065 4.4361
1 C 4.6833 2.5531 4.4246
2 C 5.4014 3.7517 4.4319
3 C 4.7539 4.9269 4.4149
4 C 3.3569 4.8262 4.3782
5 C 2.6082 3.6540 4.4447
6 H 2.7471 1.6010 4.4453
7 H 5.2292 1.6441 4.4554
8 H 6.4560 3.7244 4.4474
9 H 5.2459 5.8774 4.4499
10 H 1.5449 3.7234 4.4555
11 H 2.4874 6.4050 3.5939
12 O 2.6129 5.8636 4.3750
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | O C H |
| |H CHC C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 19:18:50 +0.97 -58.957935 0 14 +1.0000
iter: 2 19:19:01 -0.35 -1.44 -62.040005 0 5 +1.0000
iter: 3 19:19:12 -1.11 -1.41 -62.516215 0 7 +1.0000
iter: 4 19:19:37 -0.38 -1.32 -61.016166 0 9 +1.0000
iter: 5 19:19:48 -0.73 -1.93 -61.245244 0 7 +1.0000
iter: 6 19:19:59 -1.04 -1.93 -61.451135 0 6 +1.0000
iter: 7 19:20:23 -1.65 -1.67 -61.534962 0 5 +1.0000
iter: 8 19:20:46 -2.14 -1.66 -61.510481 0 6 +1.0000
iter: 9 19:21:04 -1.22 -1.70 -61.294399 0 7 +1.0000
iter: 10 19:21:15 -1.98 -2.25 -61.350535 0 4 +1.0000
iter: 11 19:21:26 -1.63 -2.32 -61.336616 0 6 +1.0000
iter: 12 19:21:37 -2.26 -2.22 -61.350426 0 6 +1.0000
iter: 13 19:21:48 -2.07 -2.38 -61.359594 0 7 +1.0000
iter: 14 19:22:05 -2.59 -2.17 -61.356603 0 6 +1.0000
iter: 15 19:22:16 -2.89 -2.34 -61.353017 0 5 +1.0000
iter: 16 19:22:41 -2.52 -2.47 -61.347751 0 5 +1.0000
iter: 17 19:22:57 -2.82 -2.59 -61.349022 0 6 +1.0000
iter: 18 19:23:29 -3.24 -2.82 -61.349736 0 4 +1.0000
iter: 19 19:24:01 -3.63 -2.81 -61.350118 0 4 +1.0000
iter: 20 19:24:19 -3.67 -2.83 -61.350081 0 5 +1.0000
iter: 21 19:24:43 -3.70 -2.91 -61.349962 0 5 +1.0000
iter: 22 19:25:15 -3.90 -3.14 -61.350109 0 4 +1.0000
iter: 23 19:25:26 -4.39 -3.16 -61.350246 0 3 +1.0000
iter: 24 19:25:57 -4.27 -3.15 -61.350396 0 3 +1.0000
iter: 25 19:26:36 -4.04 -3.13 -61.350558 0 3 +1.0000
iter: 26 19:27:14 -4.13 -3.09 -61.350677 0 4 +1.0000
iter: 27 19:28:00 -4.05 -3.11 -61.350835 0 3 +1.0000
iter: 28 19:28:31 -4.17 -3.12 -61.351017 0 4 +1.0000
iter: 29 19:28:42 -4.36 -3.08 -61.351095 0 4 +1.0000
iter: 30 19:29:21 -4.03 -3.11 -61.351280 0 3 +1.0000
iter: 31 19:29:52 -4.19 -3.08 -61.351439 0 4 +1.0000
iter: 32 19:30:03 -4.34 -3.04 -61.351463 0 4 +1.0000
iter: 33 19:30:35 -4.21 -3.05 -61.351623 0 3 +1.0000
iter: 34 19:31:06 -4.24 -3.03 -61.351716 0 4 +1.0000
iter: 35 19:31:17 -4.23 -2.99 -61.351840 0 5 +1.0000
iter: 36 19:31:49 -4.22 -2.96 -61.351913 0 4 +1.0000
iter: 37 19:31:59 -4.46 -2.96 -61.351978 0 4 +1.0000
iter: 38 19:32:38 -4.29 -2.94 -61.352046 0 5 +1.0000
iter: 39 19:33:09 -4.11 -2.92 -61.352082 0 4 +1.0000
iter: 40 19:33:20 -4.30 -2.90 -61.352194 0 5 +1.0000
iter: 41 19:33:52 -4.27 -2.87 -61.352125 0 5 +1.0000
iter: 42 19:34:03 -4.30 -2.89 -61.352169 0 4 +1.0000
iter: 43 19:34:34 -4.38 -2.88 -61.352185 0 5 +1.0000
iter: 44 19:34:45 -4.40 -2.88 -61.352236 0 5 +1.0000
iter: 45 19:34:56 -4.16 -2.86 -61.352214 0 4 +1.0000
iter: 46 19:35:07 -4.32 -2.87 -61.352211 0 5 +1.0000
iter: 47 19:35:17 -4.23 -2.83 -61.352220 0 5 +1.0000
iter: 48 19:35:42 -4.59 -2.88 -61.352247 0 4 +1.0000
iter: 49 19:35:53 -4.79 -2.87 -61.352261 0 4 +1.0000
iter: 50 19:36:10 -4.32 -2.87 -61.352320 0 5 +1.0000
iter: 51 19:36:42 -3.97 -2.85 -61.352349 0 5 +1.0000
iter: 52 19:36:53 -4.24 -2.83 -61.352469 0 4 +1.0000
iter: 53 19:37:24 -4.00 -2.80 -61.352182 0 5 +1.0000
iter: 54 19:37:35 -4.35 -2.86 -61.352192 0 4 +1.0000
iter: 55 19:38:00 -4.56 -2.87 -61.352164 0 4 +1.0000
iter: 56 19:38:21 -3.92 -2.91 -61.352075 0 5 +1.0000
iter: 57 19:38:32 -4.37 -2.96 -61.352117 0 4 +1.0000
iter: 58 19:38:43 -4.24 -2.99 -61.352069 0 5 +1.0000
iter: 59 19:38:53 -4.21 -3.03 -61.352093 0 4 +1.0000
iter: 60 19:39:04 -4.44 -3.08 -61.352060 0 4 +1.0000
iter: 61 19:39:15 -4.82 -3.18 -61.352070 0 4 +1.0000
iter: 62 19:39:36 -5.01 -3.22 -61.352091 0 4 +1.0000
iter: 63 19:39:47 -3.78 -3.23 -61.352069 0 5 +1.0000
iter: 64 19:39:58 -4.52 -3.20 -61.352117 0 4 +1.0000
iter: 65 19:40:08 -4.08 -3.28 -61.352002 0 4 +1.0000
iter: 66 19:40:19 -4.95 -3.45 -61.352094 0 3 +1.0000
iter: 67 19:40:30 -5.75 -3.46 -61.352120 0 2 +1.0000
iter: 68 19:40:51 -5.18 -3.47 -61.352104 0 3 +1.0000
iter: 69 19:41:08 -5.34 -3.48 -61.352055 0 4 +1.0000
iter: 70 19:41:19 -4.97 -3.82 -61.352044 0 3 +1.0000
iter: 71 19:41:30 -5.56 -3.76 -61.352087 0 3 +1.0000
iter: 72 19:41:41 -6.05 -3.82 -61.352093 0 2 +1.0000
iter: 73 19:42:05 -5.93 -3.83 -61.352073 0 2 +1.0000
iter: 74 19:42:16 -6.01 -3.82 -61.352090 0 3 +1.0000
iter: 75 19:42:20 -6.46 -3.86 -61.352096 0 2 +1.0000
iter: 76 19:42:24 -6.79 -3.87 -61.352077 0 2 +1.0000
iter: 77 19:42:34 -5.63 -3.88 -61.352094 0 3 +1.0000
iter: 78 19:42:45 -5.97 -4.03 -61.352062 0 3 +1.0000
iter: 79 19:42:49 -6.53 -4.36 -61.352047 0 1 +1.0000
iter: 80 19:42:53 -6.55 -4.37 -61.352057 0 2 +1.0000
iter: 81 19:42:57 -6.93 -4.38 -61.352077 0 2 +1.0000
iter: 82 19:43:00 -7.16 -4.29 -61.352087 0 2 +1.0000
iter: 83 19:43:04 -7.47 -4.30 -61.352061 0 1 +1.0000
------------------------------------
Converged After 83 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +88.539323
Potential: -90.170174
External: +0.000000
XC: -61.129971
Entropy (-ST): -0.000000
Local: +1.408760
-------------------------
Free Energy: -61.352061
Zero Kelvin: -61.352061
Fermi Level: -12.06826
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -36.87878 1.00000 -36.55561 1.00000
1 -30.81969 1.00000 -30.63486 1.00000
2 -28.03136 1.00000 -27.95777 1.00000
3 -27.50093 1.00000 -27.18104 1.00000
4 -24.65815 1.00000 -24.46628 1.00000
5 -24.06739 1.00000 -23.94154 1.00000
6 -22.53166 1.00000 -22.43246 1.00000
7 -20.67623 1.00000 -20.55256 1.00000
8 -20.54745 1.00000 -20.42827 1.00000
9 -19.49830 1.00000 -19.11819 1.00000
10 -19.03953 1.00000 -18.99801 1.00000
11 -18.80258 1.00000 -18.61223 1.00000
12 -17.19151 1.00000 -17.11005 1.00000
13 -17.10988 1.00000 -17.03020 1.00000
14 -16.40879 1.00000 -15.84846 1.00000
15 -15.51152 1.00000 -15.19311 1.00000
16 -13.58967 1.00000 -13.53642 1.00000
17 -13.21755 1.00000 -10.91896 0.00000
18 -7.01830 0.00000 -6.35606 0.00000
19 -6.56547 0.00000 -6.30003 0.00000
20 -3.80094 0.00000 -3.64859 0.00000
21 -2.97315 0.00000 -2.69096 0.00000
22 -2.45139 0.00000 -2.27490 0.00000
23 -2.01377 0.00000 -1.87308 0.00000
24 -1.42136 0.00000 -1.28595 0.00000
25 -1.31558 0.00000 -1.24589 0.00000
26 -1.13647 0.00000 -0.98376 0.00000
27 -0.46015 0.00000 -0.38038 0.00000
28 -0.19233 0.00000 -0.07741 0.00000
29 0.03907 0.00000 0.20959 0.00000
30 0.13452 0.00000 0.23075 0.00000
31 0.40109 0.00000 0.47700 0.00000
32 0.78001 0.00000 0.87482 0.00000
33 0.90339 0.00000 1.02483 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.785, 6.000, 4.591): 6.080 -5.494
1 ( 1.928, 3.706, 4.470): 4.925 -4.596
2 ( 5.065, 5.548, 4.452): 4.879 -4.654
3 ( 4.682, 2.898, 4.223): 3.446 -2.918
4 ( 5.019, 3.152, 4.511): 5.117 -4.930
5 ( 5.078, 4.351, 4.477): 5.258 -5.093
6 ( 4.044, 4.882, 4.490): 5.149 -5.005
7 ( 2.943, 3.082, 4.505): 5.281 -5.089
8 ( 2.916, 5.440, 4.293): 6.106 -5.781
9 ( 2.942, 1.910, 4.443): 4.970 -4.612
10 ( 6.090, 3.728, 4.442): 4.972 -4.645
11 ( 5.039, 1.971, 4.468): 4.953 -4.608
12 ( 2.601, 6.121, 3.944): 5.978 -5.470
13 ( 3.008, 4.241, 4.466): 5.219 -5.068
14 ( 3.998, 2.535, 4.481): 5.139 -4.934
15 ( 2.325, 5.753, 4.440): 6.183 -5.636
16 ( 4.420, 4.679, 4.198): 3.400 -2.906
17 ( 2.974, 3.505, 4.263): 3.350 -2.831
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.319, 5.758, 4.444): 6.172 -5.632
1 ( 5.070, 5.555, 4.431): 4.894 -4.673
2 ( 1.919, 3.705, 4.456): 4.941 -4.615
3 ( 5.030, 3.163, 4.401): 5.166 -4.991
4 ( 3.983, 2.534, 4.449): 5.166 -4.966
5 ( 2.949, 3.074, 4.506): 5.275 -5.083
6 ( 3.009, 4.240, 4.452): 5.246 -5.100
7 ( 4.045, 4.885, 4.363): 5.208 -5.079
8 ( 2.903, 5.420, 4.243): 5.986 -5.641
9 ( 6.089, 3.729, 4.439): 4.971 -4.643
10 ( 5.082, 4.341, 4.306): 5.192 -5.023
11 ( 5.049, 1.956, 4.444): 4.980 -4.640
12 ( 2.625, 6.149, 3.983): 5.948 -5.426
13 ( 2.942, 1.913, 4.448): 4.965 -4.605
14 ( 4.967, 4.208, 4.606): 3.391 -2.915
15 ( 2.882, 5.836, 4.589): 5.418 -4.778
16 ( 3.155, 3.066, 4.293): 3.305 -2.806
--------------------------------------------------
Total SIC energy : 11.73948
Stabilizing potential: 0.00000
Center of Charge: [ 3.84681463 4.03606731 4.14960941]
Total Magnetic Moment: 1.000000
Spin contamination: 0.133644 electrons
Local Magnetic Moments:
0 -0.0596839061942
1 0.385359377105
2 -0.0461820021367
3 0.122136671106
4 0.205520193475
5 0.13872770733
6 0.00130348215458
7 -0.011112916111
8 0.000359070838121
9 -0.00419709446908
10 -0.0049313040256
11 0.0263320764829
12 0.246368644445
Forces in eV/Ang:
0 C -0.20395 -0.06125 -0.06668
1 C 0.39399 -0.01936 -0.07026
2 C 0.15747 -0.22856 -0.14768
3 C -0.30212 0.10721 -0.35720
4 C 0.04276 0.57085 -0.04288
5 C 0.22831 -0.41036 0.02170
6 H -0.03673 -0.50950 -0.03505
7 H 0.29968 -0.18996 -0.02257
8 H 0.34447 -0.10217 0.02476
9 H -0.03226 0.10859 -0.06229
10 H 0.14047 0.06365 0.02306
11 H 0.68269 0.33483 -0.06580
12 O -0.88555 0.09410 -0.16500
Positions:
0 C 3.2894 2.4983 4.4321
1 C 4.6860 2.5598 4.4176
2 C 5.4076 3.7520 4.4257
3 C 4.7595 4.9317 4.4012
4 C 3.3692 4.8135 4.3641
5 C 2.6124 3.6420 4.4431
6 H 2.7426 1.5969 4.4432
7 H 5.2321 1.6564 4.4551
8 H 6.4624 3.7259 4.4467
9 H 5.2469 5.8860 4.4488
10 H 1.5479 3.7285 4.4565
11 H 2.5098 6.4054 3.5979
12 O 2.5938 5.8308 4.3624
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | O C H |
| |H C C C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 19:44:07 +0.97 -58.998992 0 14 +1.0000
iter: 2 19:44:18 -0.36 -1.44 -62.078716 0 5 +1.0000
iter: 3 19:44:29 -1.08 -1.41 -62.567367 0 7 +1.0000
iter: 4 19:44:53 -0.39 -1.31 -61.070032 0 9 +1.0000
iter: 5 19:45:04 -0.74 -1.91 -61.281519 0 7 +1.0000
iter: 6 19:45:15 -1.04 -1.96 -61.480381 0 6 +1.0000
iter: 7 19:45:32 -1.67 -1.68 -61.540969 0 5 +1.0000
iter: 8 19:45:56 -2.13 -1.70 -61.516790 0 6 +1.0000
iter: 9 19:46:06 -1.36 -1.75 -61.352890 0 7 +1.0000
iter: 10 19:46:17 -2.11 -2.24 -61.393761 0 4 +1.0000
iter: 11 19:46:28 -1.64 -2.29 -61.374269 0 6 +1.0000
iter: 12 19:46:39 -2.35 -2.23 -61.387719 0 6 +1.0000
iter: 13 19:46:50 -2.24 -2.45 -61.391543 0 6 +1.0000
iter: 14 19:47:07 -2.68 -2.35 -61.393079 0 5 +1.0000
iter: 15 19:47:18 -2.90 -2.45 -61.396305 0 4 +1.0000
iter: 16 19:47:43 -2.55 -2.38 -61.388858 0 6 +1.0000
iter: 17 19:47:54 -2.82 -2.53 -61.387977 0 6 +1.0000
iter: 18 19:48:04 -3.35 -2.64 -61.389218 0 4 +1.0000
iter: 19 19:48:22 -3.53 -2.65 -61.389404 0 5 +1.0000
iter: 20 19:48:33 -3.71 -2.66 -61.389239 0 5 +1.0000
iter: 21 19:49:05 -3.96 -2.68 -61.389822 0 5 +1.0000
iter: 22 19:49:16 -2.98 -2.63 -61.392714 0 6 +1.0000
iter: 23 19:49:26 -2.10 -2.50 -61.386053 0 6 +1.0000
iter: 24 19:49:37 -2.67 -2.57 -61.391752 0 5 +1.0000
iter: 25 19:49:48 -2.57 -2.52 -61.387129 0 6 +1.0000
iter: 26 19:49:59 -2.45 -2.74 -61.390241 0 6 +1.0000
iter: 27 19:50:10 -2.62 -2.48 -61.387139 0 6 +1.0000
iter: 28 19:50:21 -3.30 -2.74 -61.388119 0 4 +1.0000
iter: 29 19:50:31 -3.38 -2.76 -61.388737 0 5 +1.0000
iter: 30 19:50:42 -4.11 -2.78 -61.388383 0 4 +1.0000
iter: 31 19:51:07 -3.61 -2.86 -61.387993 0 4 +1.0000
iter: 32 19:51:18 -2.60 -2.89 -61.390939 0 6 +1.0000
iter: 33 19:51:29 -3.42 -2.48 -61.389924 0 5 +1.0000
iter: 34 19:51:39 -4.09 -2.64 -61.389330 0 4 +1.0000
iter: 35 19:51:50 -2.97 -2.69 -61.386754 0 5 +1.0000
iter: 36 19:52:01 -3.56 -3.28 -61.388095 0 4 +1.0000
iter: 37 19:52:12 -3.85 -3.26 -61.388314 0 4 +1.0000
iter: 38 19:52:37 -3.89 -3.10 -61.388719 0 4 +1.0000
iter: 39 19:52:47 -3.98 -2.97 -61.388986 0 3 +1.0000
iter: 40 19:53:04 -3.77 -2.84 -61.388229 0 4 +1.0000
iter: 41 19:53:15 -4.45 -3.04 -61.388717 0 4 +1.0000
iter: 42 19:53:40 -4.55 -2.97 -61.388919 0 3 +1.0000
iter: 43 19:54:01 -4.19 -2.91 -61.389294 0 4 +1.0000
iter: 44 19:54:26 -3.73 -2.83 -61.387977 0 4 +1.0000
iter: 45 19:54:37 -3.75 -3.08 -61.387813 0 4 +1.0000
iter: 46 19:54:47 -3.89 -3.24 -61.387957 0 3 +1.0000
iter: 47 19:54:58 -4.00 -3.34 -61.388208 0 4 +1.0000
iter: 48 19:55:09 -4.48 -3.25 -61.388165 0 4 +1.0000
iter: 49 19:55:41 -4.69 -3.38 -61.388242 0 3 +1.0000
iter: 50 19:56:09 -4.78 -3.37 -61.388174 0 3 +1.0000
iter: 51 19:56:39 -4.39 -3.39 -61.388294 0 3 +1.0000
iter: 52 19:56:49 -4.38 -3.27 -61.388157 0 4 +1.0000
iter: 53 19:57:00 -5.06 -3.51 -61.388220 0 3 +1.0000
iter: 54 19:57:10 -3.76 -3.56 -61.388433 0 4 +1.0000
iter: 55 19:57:21 -4.41 -3.08 -61.388361 0 4 +1.0000
iter: 56 19:57:32 -4.78 -3.15 -61.388372 0 4 +1.0000
iter: 57 19:57:43 -4.68 -3.16 -61.388586 0 3 +1.0000
iter: 58 19:58:04 -4.71 -3.07 -61.388278 0 3 +1.0000
iter: 59 19:58:15 -3.78 -3.18 -61.387957 0 4 +1.0000
iter: 60 19:58:25 -4.39 -3.55 -61.388241 0 4 +1.0000
iter: 61 19:58:36 -5.05 -3.53 -61.388261 0 4 +1.0000
iter: 62 19:58:54 -4.96 -3.44 -61.388169 0 3 +1.0000
iter: 63 19:59:05 -5.30 -3.58 -61.388253 0 3 +1.0000
iter: 64 19:59:15 -4.39 -3.60 -61.388202 0 4 +1.0000
iter: 65 19:59:26 -4.52 -3.59 -61.388218 0 4 +1.0000
iter: 66 19:59:37 -4.65 -3.69 -61.388243 0 3 +1.0000
iter: 67 19:59:48 -4.22 -3.48 -61.388155 0 4 +1.0000
iter: 68 19:59:59 -4.85 -3.91 -61.388240 0 2 +1.0000
iter: 69 20:00:09 -5.22 -3.77 -61.388252 0 3 +1.0000
iter: 70 20:00:20 -5.51 -3.89 -61.388166 0 2 +1.0000
iter: 71 20:00:30 -5.34 -3.76 -61.388263 0 3 +1.0000
iter: 72 20:00:34 -5.47 -3.90 -61.388239 0 3 +1.0000
iter: 73 20:00:44 -5.16 -3.90 -61.388180 0 3 +1.0000
iter: 74 20:00:54 -5.38 -3.91 -61.388261 0 3 +1.0000
iter: 75 20:00:58 -6.06 -4.26 -61.388195 0 2 +1.0000
iter: 76 20:01:09 -5.56 -4.32 -61.388243 0 3 +1.0000
iter: 77 20:01:19 -5.71 -4.03 -61.388238 0 2 +1.0000
iter: 78 20:01:30 -5.88 -3.87 -61.388139 0 2 +1.0000
iter: 79 20:01:34 -5.64 -4.01 -61.388199 0 3 +1.0000
iter: 80 20:01:38 -5.83 -4.39 -61.388224 0 2 +1.0000
iter: 81 20:01:48 -5.91 -4.47 -61.388204 0 2 +1.0000
iter: 82 20:01:52 -6.20 -4.20 -61.388234 0 2 +1.0000
iter: 83 20:02:02 -6.39 -4.18 -61.388212 0 2 +1.0000
iter: 84 20:02:06 -6.70 -4.06 -61.388246 0 2 +1.0000
iter: 85 20:02:10 -6.08 -4.09 -61.388287 0 2 +1.0000
iter: 86 20:02:14 -6.70 -4.32 -61.388149 0 1 +1.0000
iter: 87 20:02:18 -6.90 -4.31 -61.388255 0 1 +1.0000
iter: 88 20:02:21 -7.01 -4.43 -61.388263 0 1 +1.0000
iter: 89 20:02:25 -7.46 -4.51 -61.388215 0 1 +1.0000
------------------------------------
Converged After 89 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +88.640210
Potential: -90.268315
External: +0.000000
XC: -61.162080
Entropy (-ST): -0.000000
Local: +1.401969
-------------------------
Free Energy: -61.388215
Zero Kelvin: -61.388215
Fermi Level: -12.03161
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -36.91712 1.00000 -36.56339 1.00000
1 -30.82263 1.00000 -30.64539 1.00000
2 -28.05617 1.00000 -27.98918 1.00000
3 -27.47658 1.00000 -27.16897 1.00000
4 -24.68706 1.00000 -24.51433 1.00000
5 -24.03719 1.00000 -23.90523 1.00000
6 -22.50071 1.00000 -22.40328 1.00000
7 -20.66647 1.00000 -20.55614 1.00000
8 -20.53106 1.00000 -20.40341 1.00000
9 -19.53730 1.00000 -19.12220 1.00000
10 -19.07411 1.00000 -19.03475 1.00000
11 -18.77630 1.00000 -18.58959 1.00000
12 -17.21952 1.00000 -17.12570 1.00000
13 -17.07803 1.00000 -17.00698 1.00000
14 -16.43858 1.00000 -15.90912 1.00000
15 -15.60469 1.00000 -15.21825 1.00000
16 -13.61443 1.00000 -13.53500 1.00000
17 -13.19468 1.00000 -10.86855 0.00000
18 -6.98988 0.00000 -6.34717 0.00000
19 -6.56732 0.00000 -6.29892 0.00000
20 -3.78501 0.00000 -3.63658 0.00000
21 -2.97780 0.00000 -2.70154 0.00000
22 -2.46210 0.00000 -2.28555 0.00000
23 -2.03962 0.00000 -1.90072 0.00000
24 -1.42455 0.00000 -1.28393 0.00000
25 -1.30267 0.00000 -1.24066 0.00000
26 -1.12692 0.00000 -0.97407 0.00000
27 -0.47810 0.00000 -0.39925 0.00000
28 -0.19459 0.00000 -0.08297 0.00000
29 0.03015 0.00000 0.17249 0.00000
30 0.10175 0.00000 0.21295 0.00000
31 0.37975 0.00000 0.46249 0.00000
32 0.78578 0.00000 0.88269 0.00000
33 0.89240 0.00000 0.99346 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.754, 5.959, 4.593): 6.071 -5.492
1 ( 1.932, 3.704, 4.470): 4.923 -4.595
2 ( 5.067, 5.554, 4.445): 4.874 -4.647
3 ( 4.719, 2.930, 4.206): 3.455 -2.930
4 ( 5.020, 3.157, 4.513): 5.116 -4.928
5 ( 5.085, 4.356, 4.468): 5.245 -5.079
6 ( 4.053, 4.880, 4.489): 5.143 -4.996
7 ( 2.943, 3.071, 4.506): 5.293 -5.100
8 ( 2.911, 5.419, 4.279): 6.106 -5.784
9 ( 2.942, 1.903, 4.440): 4.971 -4.610
10 ( 6.096, 3.728, 4.439): 4.972 -4.642
11 ( 5.043, 1.979, 4.464): 4.962 -4.621
12 ( 2.602, 6.110, 3.943): 5.983 -5.480
13 ( 3.021, 4.227, 4.456): 5.210 -5.061
14 ( 4.000, 2.534, 4.474): 5.130 -4.924
15 ( 2.303, 5.715, 4.409): 6.206 -5.667
16 ( 4.390, 4.693, 4.166): 3.427 -2.941
17 ( 2.986, 3.456, 4.257): 3.349 -2.832
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.295, 5.728, 4.423): 6.208 -5.677
1 ( 5.071, 5.562, 4.423): 4.889 -4.667
2 ( 1.924, 3.702, 4.457): 4.939 -4.613
3 ( 5.033, 3.167, 4.393): 5.174 -5.000
4 ( 3.985, 2.533, 4.445): 5.155 -4.955
5 ( 2.950, 3.062, 4.505): 5.286 -5.093
6 ( 3.023, 4.226, 4.448): 5.233 -5.088
7 ( 4.052, 4.883, 4.343): 5.215 -5.086
8 ( 2.894, 5.395, 4.222): 5.966 -5.621
9 ( 6.095, 3.729, 4.437): 4.971 -4.641
10 ( 5.091, 4.346, 4.305): 5.194 -5.027
11 ( 5.053, 1.965, 4.441): 4.989 -4.652
12 ( 2.623, 6.143, 3.984): 5.979 -5.466
13 ( 2.942, 1.906, 4.445): 4.965 -4.603
14 ( 4.968, 4.208, 4.585): 3.367 -2.888
15 ( 2.872, 5.772, 4.586): 5.332 -4.695
16 ( 3.162, 3.047, 4.284): 3.315 -2.817
--------------------------------------------------
Total SIC energy : 11.69373
Stabilizing potential: 0.00000
Center of Charge: [ 3.86506197 4.06353033 4.15247681]
Total Magnetic Moment: 1.000000
Spin contamination: 0.133100 electrons
Local Magnetic Moments:
0 -0.0608217863885
1 0.374026433833
2 -0.0406897481622
3 0.12090851628
4 0.196863504869
5 0.13644496804
6 0.00145656922605
7 -0.0105688956673
8 0.000334461408396
9 -0.00402676326931
10 -0.00484625319271
11 0.0230436029835
12 0.26787539004
Forces in eV/Ang:
0 C -0.04219 -0.10348 -0.06230
1 C 0.26979 -0.14325 -0.03560
2 C 0.07689 0.04243 -0.17389
3 C -0.19533 -0.01346 -0.34948
4 C -0.34393 0.68786 0.08892
5 C 0.25599 -0.13094 0.03443
6 H 0.03015 -0.58570 -0.02782
7 H 0.40730 -0.36244 -0.02759
8 H 0.31230 -0.13511 0.04097
9 H -0.05408 0.03973 -0.09643
10 H 0.23617 0.01551 0.02823
11 H 0.77552 0.38181 0.07690
12 O -0.79179 0.30491 -0.41731
Positions:
0 C 3.2921 2.4872 4.4277
1 C 4.6889 2.5642 4.4105
2 C 5.4142 3.7540 4.4185
3 C 4.7656 4.9361 4.3855
4 C 3.3767 4.8040 4.3512
5 C 2.6176 3.6326 4.4416
6 H 2.7387 1.5889 4.4409
7 H 5.2378 1.6660 4.4547
8 H 6.4708 3.7265 4.4463
9 H 5.2474 5.8944 4.4469
10 H 1.5527 3.7335 4.4578
11 H 2.5370 6.4082 3.6026
12 O 2.5697 5.8034 4.3460
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | O C H |
| |H C C C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:03:28 +0.97 -59.020568 0 14 +1.0000
iter: 2 20:03:39 -0.36 -1.42 -62.153864 0 5 +1.0000
iter: 3 20:03:50 -1.14 -1.40 -62.651480 0 7 +1.0000
iter: 4 20:04:15 -0.37 -1.30 -61.085862 0 9 +1.0000
iter: 5 20:04:26 -0.81 -1.94 -61.338743 0 7 +1.0000
iter: 6 20:04:37 -1.12 -1.99 -61.507628 0 6 +1.0000
iter: 7 20:04:48 -1.74 -1.71 -61.570884 0 5 +1.0000
iter: 8 20:05:11 -2.18 -1.70 -61.570873 0 6 +1.0000
iter: 9 20:05:22 -1.34 -1.72 -61.395053 0 7 +1.0000
iter: 10 20:05:33 -2.13 -2.24 -61.434080 0 3 +1.0000
iter: 11 20:05:44 -1.79 -2.32 -61.422824 0 6 +1.0000
iter: 12 20:05:55 -2.44 -2.26 -61.432212 0 5 +1.0000
iter: 13 20:06:13 -2.21 -2.43 -61.438164 0 6 +1.0000
iter: 14 20:06:24 -2.65 -2.23 -61.439387 0 5 +1.0000
iter: 15 20:06:41 -2.73 -2.33 -61.439220 0 5 +1.0000
iter: 16 20:07:05 -2.50 -2.36 -61.430393 0 7 +1.0000
iter: 17 20:07:16 -2.39 -2.52 -61.444161 0 7 +1.0000
iter: 18 20:07:27 -2.29 -2.32 -61.427196 0 7 +1.0000
iter: 19 20:07:38 -2.92 -2.57 -61.430604 0 4 +1.0000
iter: 20 20:07:48 -2.26 -2.66 -61.437294 0 7 +1.0000
iter: 21 20:07:59 -3.12 -2.40 -61.436084 0 6 +1.0000
iter: 22 20:08:10 -2.54 -2.47 -61.446421 0 6 +1.0000
iter: 23 20:08:21 -3.17 -2.26 -61.445313 0 5 +1.0000
iter: 24 20:08:32 -3.52 -2.28 -61.443376 0 4 +1.0000
iter: 25 20:08:42 -3.44 -2.30 -61.447596 0 5 +1.0000
iter: 26 20:09:06 -1.79 -2.25 -61.414919 0 7 +1.0000
iter: 27 20:09:17 -2.56 -2.82 -61.429072 0 5 +1.0000
iter: 28 20:09:28 -2.80 -2.94 -61.431411 0 4 +1.0000
iter: 29 20:09:38 -2.79 -2.71 -61.430690 0 5 +1.0000
iter: 30 20:09:55 -3.40 -3.12 -61.431574 0 4 +1.0000
iter: 31 20:10:12 -2.41 -3.18 -61.432827 0 6 +1.0000
iter: 32 20:10:23 -3.07 -2.58 -61.432371 0 5 +1.0000
iter: 33 20:10:40 -3.39 -2.79 -61.431758 0 5 +1.0000
iter: 34 20:10:57 -4.01 -3.04 -61.432391 0 4 +1.0000
iter: 35 20:11:07 -3.33 -2.98 -61.431604 0 5 +1.0000
iter: 36 20:11:18 -4.11 -3.26 -61.432051 0 4 +1.0000
iter: 37 20:11:29 -4.60 -3.33 -61.432060 0 3 +1.0000
iter: 38 20:11:59 -4.23 -3.42 -61.431974 0 4 +1.0000
iter: 39 20:12:10 -4.14 -3.39 -61.432027 0 5 +1.0000
iter: 40 20:12:21 -5.03 -3.51 -61.432018 0 4 +1.0000
iter: 41 20:12:31 -5.00 -3.59 -61.432068 0 3 +1.0000
iter: 42 20:12:42 -5.20 -3.45 -61.431999 0 3 +1.0000
iter: 43 20:12:45 -4.98 -3.57 -61.431956 0 3 +1.0000
iter: 44 20:12:56 -5.46 -3.75 -61.431985 0 3 +1.0000
iter: 45 20:13:06 -5.33 -3.84 -61.431994 0 3 +1.0000
iter: 46 20:13:17 -4.67 -3.79 -61.432021 0 4 +1.0000
iter: 47 20:13:28 -5.37 -3.73 -61.431971 0 3 +1.0000
iter: 48 20:13:32 -5.13 -3.89 -61.431967 0 3 +1.0000
iter: 49 20:13:42 -5.18 -4.33 -61.431986 0 3 +1.0000
iter: 50 20:13:46 -5.50 -3.91 -61.432024 0 2 +1.0000
iter: 51 20:13:57 -5.64 -3.78 -61.432026 0 3 +1.0000
iter: 52 20:14:08 -6.38 -3.98 -61.432049 0 1 +1.0000
iter: 53 20:14:11 -6.43 -4.02 -61.431969 0 2 +1.0000
iter: 54 20:14:15 -6.74 -3.94 -61.432048 0 2 +1.0000
iter: 55 20:14:19 -5.42 -3.93 -61.432017 0 3 +1.0000
iter: 56 20:14:29 -6.09 -4.23 -61.431917 0 1 +1.0000
iter: 57 20:14:40 -6.09 -4.25 -61.431945 0 2 +1.0000
iter: 58 20:14:44 -5.65 -4.17 -61.431998 0 3 +1.0000
iter: 59 20:14:54 -6.09 -3.96 -61.432046 0 1 +1.0000
iter: 60 20:15:05 -6.35 -3.88 -61.432017 0 2 +1.0000
iter: 61 20:15:09 -6.55 -3.96 -61.432054 0 2 +1.0000
iter: 62 20:15:12 -6.52 -3.92 -61.431987 0 2 +1.0000
iter: 63 20:15:16 -6.29 -3.86 -61.432022 0 2 +1.0000
iter: 64 20:15:20 -5.37 -3.79 -61.432025 0 3 +1.0000
iter: 65 20:15:24 -5.59 -4.11 -61.432007 0 2 +1.0000
iter: 66 20:15:34 -5.91 -4.32 -61.431959 0 2 +1.0000
iter: 67 20:15:38 -6.26 -4.44 -61.431926 0 1 +1.0000
iter: 68 20:15:48 -6.77 -4.43 -61.431995 0 1 +1.0000
iter: 69 20:15:52 -6.70 -4.45 -61.432017 0 2 +1.0000
iter: 70 20:15:56 -7.11 -4.58 -61.431988 0 1 +1.0000
iter: 71 20:15:59 -7.49 -4.53 -61.432033 0 1 +1.0000
------------------------------------
Converged After 71 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +87.767139
Potential: -89.639449
External: +0.000000
XC: -60.963773
Entropy (-ST): -0.000000
Local: +1.404050
-------------------------
Free Energy: -61.432033
Zero Kelvin: -61.432033
Fermi Level: -11.99617
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -36.94498 1.00000 -36.56844 1.00000
1 -30.81022 1.00000 -30.64074 1.00000
2 -28.06186 1.00000 -28.00057 1.00000
3 -27.45728 1.00000 -27.16260 1.00000
4 -24.70612 1.00000 -24.55076 1.00000
5 -23.99297 1.00000 -23.85709 1.00000
6 -22.46082 1.00000 -22.36454 1.00000
7 -20.65093 1.00000 -20.55218 1.00000
8 -20.50033 1.00000 -20.36696 1.00000
9 -19.56236 1.00000 -19.11093 1.00000
10 -19.08980 1.00000 -19.05643 1.00000
11 -18.74799 1.00000 -18.55956 1.00000
12 -17.25201 1.00000 -17.14548 1.00000
13 -17.03552 1.00000 -16.96972 1.00000
14 -16.45996 1.00000 -15.99203 1.00000
15 -15.72630 1.00000 -15.25059 1.00000
16 -13.63026 1.00000 -13.52263 1.00000
17 -13.17074 1.00000 -10.82159 0.00000
18 -6.96925 0.00000 -6.35445 0.00000
19 -6.58023 0.00000 -6.29658 0.00000
20 -3.75823 0.00000 -3.61415 0.00000
21 -2.98769 0.00000 -2.71345 0.00000
22 -2.47431 0.00000 -2.29843 0.00000
23 -2.06006 0.00000 -1.92617 0.00000
24 -1.43235 0.00000 -1.29156 0.00000
25 -1.29355 0.00000 -1.23320 0.00000
26 -1.12887 0.00000 -0.97679 0.00000
27 -0.50367 0.00000 -0.42539 0.00000
28 -0.18651 0.00000 -0.07999 0.00000
29 0.01288 0.00000 0.13587 0.00000
30 0.07608 0.00000 0.19283 0.00000
31 0.36282 0.00000 0.45604 0.00000
32 0.78184 0.00000 0.88114 0.00000
33 0.87713 0.00000 0.96821 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.720, 5.922, 4.590): 6.065 -5.495
1 ( 1.937, 3.702, 4.471): 4.921 -4.596
2 ( 5.068, 5.561, 4.436): 4.869 -4.641
3 ( 4.734, 2.940, 4.189): 3.466 -2.944
4 ( 5.022, 3.162, 4.513): 5.108 -4.918
5 ( 5.092, 4.361, 4.458): 5.236 -5.067
6 ( 4.060, 4.879, 4.483): 5.129 -4.978
7 ( 2.945, 3.060, 4.506): 5.293 -5.098
8 ( 2.899, 5.400, 4.261): 6.096 -5.775
9 ( 2.943, 1.893, 4.437): 4.969 -4.605
10 ( 6.102, 3.729, 4.436): 4.967 -4.636
11 ( 5.048, 1.986, 4.461): 4.967 -4.628
12 ( 2.601, 6.102, 3.939): 5.995 -5.496
13 ( 3.032, 4.216, 4.448): 5.205 -5.057
14 ( 4.003, 2.531, 4.468): 5.125 -4.918
15 ( 2.278, 5.685, 4.374): 6.220 -5.683
16 ( 4.388, 4.698, 4.137): 3.448 -2.967
17 ( 2.992, 3.437, 4.250): 3.351 -2.836
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.268, 5.703, 4.396): 6.225 -5.697
1 ( 5.073, 5.568, 4.414): 4.883 -4.659
2 ( 1.929, 3.701, 4.458): 4.938 -4.614
3 ( 5.035, 3.172, 4.385): 5.173 -4.999
4 ( 3.988, 2.529, 4.440): 5.150 -4.948
5 ( 2.952, 3.050, 4.503): 5.284 -5.089
6 ( 3.034, 4.216, 4.443): 5.226 -5.082
7 ( 4.056, 4.883, 4.325): 5.209 -5.081
8 ( 2.882, 5.375, 4.201): 5.940 -5.593
9 ( 6.102, 3.729, 4.435): 4.966 -4.634
10 ( 5.100, 4.351, 4.303): 5.200 -5.034
11 ( 5.058, 1.972, 4.438): 4.994 -4.660
12 ( 2.619, 6.138, 3.982): 6.014 -5.509
13 ( 2.943, 1.897, 4.443): 4.962 -4.596
14 ( 4.970, 4.212, 4.562): 3.348 -2.866
15 ( 2.855, 5.718, 4.581): 5.263 -4.630
16 ( 3.173, 3.027, 4.276): 3.318 -2.820
--------------------------------------------------
Total SIC energy : 11.67593
Stabilizing potential: 0.00000
Center of Charge: [ 3.88392268 4.0846522 4.15832784]
Total Magnetic Moment: 1.000000
Spin contamination: 0.136446 electrons
Local Magnetic Moments:
0 -0.0647606722167
1 0.364749503509
2 -0.0383018863005
3 0.120474185398
4 0.187159518253
5 0.139257238437
6 0.00167816030834
7 -0.0101496311371
8 0.000383659588729
9 -0.00388413563627
10 -0.00487327085978
11 0.0192730560313
12 0.288994274624
Forces in eV/Ang:
0 C -0.04319 0.07139 -0.05414
1 C 0.24231 -0.24220 0.00174
2 C 0.00466 0.14957 -0.20436
3 C -0.26043 -0.01003 -0.27946
4 C -0.64183 0.87614 0.19859
5 C 0.31835 -0.13414 0.03981
6 H 0.11960 -0.58396 -0.02568
7 H 0.47491 -0.46943 -0.03082
8 H 0.20307 -0.14188 0.04400
9 H -0.07231 -0.03118 -0.14300
10 H 0.29428 -0.04183 0.03369
11 H 0.81073 0.49431 0.11442
12 O -0.54150 0.17858 -0.56811
Positions:
0 C 3.2954 2.4763 4.4233
1 C 4.6922 2.5666 4.4036
2 C 5.4207 3.7562 4.4105
3 C 4.7702 4.9413 4.3697
4 C 3.3808 4.7967 4.3397
5 C 2.6238 3.6236 4.4402
6 H 2.7358 1.5797 4.4386
7 H 5.2448 1.6740 4.4542
8 H 6.4790 3.7268 4.4460
9 H 5.2475 5.9022 4.4443
10 H 1.5584 3.7380 4.4593
11 H 2.5661 6.4133 3.6073
12 O 2.5455 5.7775 4.3275
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | O C H |
| |H C C C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:17:09 +0.97 -59.092271 0 14 +1.0000
iter: 2 20:17:20 -0.37 -1.42 -62.202416 0 5 +1.0000
iter: 3 20:17:31 -1.18 -1.40 -62.688161 0 7 +1.0000
iter: 4 20:17:49 -0.37 -1.30 -61.123637 0 9 +1.0000
iter: 5 20:18:00 -0.82 -1.96 -61.388581 0 7 +1.0000
iter: 6 20:18:11 -1.14 -2.00 -61.551522 0 6 +1.0000
iter: 7 20:18:22 -1.79 -1.72 -61.594929 0 5 +1.0000
iter: 8 20:18:40 -2.24 -1.73 -61.588102 0 7 +1.0000
iter: 9 20:18:51 -1.45 -1.77 -61.449130 0 7 +1.0000
iter: 10 20:19:01 -2.26 -2.27 -61.481722 0 4 +1.0000
iter: 11 20:19:12 -1.86 -2.32 -61.468958 0 6 +1.0000
iter: 12 20:19:23 -2.52 -2.30 -61.476056 0 6 +1.0000
iter: 13 20:19:34 -2.51 -2.55 -61.477198 0 6 +1.0000
iter: 14 20:19:52 -2.90 -2.51 -61.479881 0 4 +1.0000
iter: 15 20:20:09 -2.88 -2.50 -61.480621 0 5 +1.0000
iter: 16 20:20:27 -3.08 -2.47 -61.481624 0 5 +1.0000
iter: 17 20:20:50 -3.45 -2.41 -61.481636 0 5 +1.0000
iter: 18 20:21:01 -2.33 -2.43 -61.497045 0 6 +1.0000
iter: 19 20:21:12 -2.25 -2.20 -61.472519 0 6 +1.0000
iter: 20 20:21:22 -2.43 -2.49 -61.471871 0 5 +1.0000
iter: 21 20:21:33 -2.86 -2.69 -61.476201 0 6 +1.0000
iter: 22 20:21:44 -3.18 -2.79 -61.476060 0 5 +1.0000
iter: 23 20:22:02 -3.57 -2.84 -61.476766 0 4 +1.0000
iter: 24 20:22:19 -3.50 -2.90 -61.477383 0 5 +1.0000
iter: 25 20:22:30 -3.35 -2.90 -61.476633 0 5 +1.0000
iter: 26 20:22:40 -3.77 -3.12 -61.476923 0 5 +1.0000
iter: 27 20:22:51 -3.90 -3.28 -61.476991 0 5 +1.0000
iter: 28 20:23:15 -4.14 -3.38 -61.477074 0 4 +1.0000
iter: 29 20:23:36 -4.35 -3.42 -61.477066 0 2 +1.0000
iter: 30 20:24:07 -4.52 -3.30 -61.477210 0 3 +1.0000
iter: 31 20:24:31 -4.83 -3.30 -61.477323 0 2 +1.0000
iter: 32 20:24:48 -4.87 -3.28 -61.477169 0 3 +1.0000
iter: 33 20:25:08 -5.20 -3.33 -61.477174 0 3 +1.0000
iter: 34 20:25:19 -4.83 -3.36 -61.477147 0 4 +1.0000
iter: 35 20:25:30 -5.34 -3.37 -61.477215 0 3 +1.0000
iter: 36 20:25:41 -3.82 -3.36 -61.477132 0 5 +1.0000
iter: 37 20:25:51 -4.39 -3.33 -61.477213 0 4 +1.0000
iter: 38 20:26:02 -4.61 -3.47 -61.477250 0 3 +1.0000
iter: 39 20:26:13 -4.21 -3.31 -61.477127 0 4 +1.0000
iter: 40 20:26:24 -4.90 -3.63 -61.477113 0 3 +1.0000
iter: 41 20:26:34 -5.37 -3.63 -61.477166 0 3 +1.0000
iter: 42 20:26:45 -4.91 -3.65 -61.477172 0 4 +1.0000
iter: 43 20:26:56 -5.03 -3.57 -61.477147 0 4 +1.0000
iter: 44 20:27:00 -5.02 -3.67 -61.477193 0 3 +1.0000
iter: 45 20:27:04 -5.58 -3.58 -61.477146 0 3 +1.0000
iter: 46 20:27:14 -5.61 -3.62 -61.477141 0 3 +1.0000
iter: 47 20:27:24 -4.07 -3.65 -61.477185 0 4 +1.0000
iter: 48 20:27:35 -4.18 -3.35 -61.477125 0 4 +1.0000
iter: 49 20:27:46 -5.01 -3.74 -61.477138 0 2 +1.0000
iter: 50 20:27:57 -5.74 -3.70 -61.477147 0 2 +1.0000
iter: 51 20:28:07 -4.55 -3.75 -61.477158 0 4 +1.0000
iter: 52 20:28:18 -5.13 -3.55 -61.477246 0 2 +1.0000
iter: 53 20:28:22 -5.54 -3.51 -61.477207 0 2 +1.0000
iter: 54 20:28:32 -5.27 -3.51 -61.477170 0 3 +1.0000
iter: 55 20:28:36 -5.27 -3.68 -61.477151 0 3 +1.0000
iter: 56 20:28:46 -5.70 -3.80 -61.477116 0 2 +1.0000
iter: 57 20:28:50 -6.39 -3.79 -61.477137 0 2 +1.0000
iter: 58 20:28:54 -5.59 -3.79 -61.477149 0 3 +1.0000
iter: 59 20:28:58 -5.72 -3.65 -61.477160 0 3 +1.0000
iter: 60 20:29:02 -5.10 -3.64 -61.477184 0 3 +1.0000
iter: 61 20:29:12 -4.71 -3.46 -61.477137 0 4 +1.0000
iter: 62 20:29:23 -4.81 -3.77 -61.477184 0 4 +1.0000
iter: 63 20:29:27 -4.48 -3.49 -61.477119 0 4 +1.0000
iter: 64 20:29:31 -5.04 -3.93 -61.477114 0 3 +1.0000
iter: 65 20:29:42 -5.40 -3.99 -61.477130 0 2 +1.0000
iter: 66 20:29:52 -5.36 -3.99 -61.477149 0 3 +1.0000
iter: 67 20:29:56 -5.37 -3.99 -61.477145 0 3 +1.0000
iter: 68 20:30:07 -5.24 -3.80 -61.477174 0 3 +1.0000
iter: 69 20:30:11 -5.34 -3.60 -61.477148 0 3 +1.0000
iter: 70 20:30:15 -5.66 -3.78 -61.477165 0 3 +1.0000
iter: 71 20:30:19 -6.06 -3.64 -61.477155 0 3 +1.0000
iter: 72 20:30:22 -5.85 -3.72 -61.477176 0 3 +1.0000
iter: 73 20:30:33 -4.97 -3.61 -61.477125 0 3 +1.0000
iter: 74 20:30:44 -5.58 -4.03 -61.477118 0 3 +1.0000
iter: 75 20:30:48 -5.97 -3.99 -61.477168 0 2 +1.0000
iter: 76 20:30:51 -6.21 -4.05 -61.477167 0 2 +1.0000
iter: 77 20:30:55 -5.68 -3.96 -61.477141 0 3 +1.0000
iter: 78 20:31:06 -5.82 -4.16 -61.477143 0 3 +1.0000
iter: 79 20:31:23 -5.92 -4.11 -61.477146 0 3 +1.0000
iter: 80 20:31:34 -4.92 -4.06 -61.477143 0 3 +1.0000
iter: 81 20:31:45 -5.42 -3.77 -61.477143 0 3 +1.0000
iter: 82 20:31:49 -5.77 -3.99 -61.477146 0 2 +1.0000
iter: 83 20:31:52 -5.57 -4.23 -61.477148 0 3 +1.0000
iter: 84 20:32:03 -5.75 -4.22 -61.477115 0 1 +1.0000
iter: 85 20:32:13 -6.09 -4.08 -61.477157 0 2 +1.0000
iter: 86 20:32:17 -6.70 -4.11 -61.477180 0 1 +1.0000
iter: 87 20:32:21 -6.42 -4.13 -61.477166 0 2 +1.0000
iter: 88 20:32:25 -6.84 -4.07 -61.477231 0 1 +1.0000
iter: 89 20:32:29 -5.60 -4.06 -61.477148 0 3 +1.0000
iter: 90 20:32:39 -6.06 -4.26 -61.477139 0 2 +1.0000
iter: 91 20:32:43 -5.77 -4.28 -61.477137 0 3 +1.0000
iter: 92 20:32:47 -6.47 -4.31 -61.477129 0 1 +1.0000
iter: 93 20:32:51 -6.71 -4.28 -61.477154 0 2 +1.0000
iter: 94 20:32:55 -6.55 -4.21 -61.477130 0 2 +1.0000
iter: 95 20:32:58 -5.74 -4.12 -61.477159 0 3 +1.0000
iter: 96 20:33:02 -6.35 -4.48 -61.477167 0 2 +1.0000
iter: 97 20:33:06 -6.54 -4.67 -61.477166 0 2 +1.0000
iter: 98 20:33:10 -6.58 -4.65 -61.477115 0 2 +1.0000
iter: 99 20:33:14 -6.53 -4.58 -61.477140 0 2 +1.0000
iter: 100 20:33:17 -7.17 -4.72 -61.477189 0 1 +1.0000
iter: 101 20:33:21 -7.10 -4.67 -61.477157 0 2 +1.0000
iter: 102 20:33:25 -7.76 -4.78 -61.477180 0 1 +1.0000
------------------------------------
Converged After 102 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +86.562367
Potential: -88.774639
External: +0.000000
XC: -60.680369
Entropy (-ST): -0.000000
Local: +1.415462
-------------------------
Free Energy: -61.477180
Zero Kelvin: -61.477180
Fermi Level: -11.95343
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -36.98869 1.00000 -36.59162 1.00000
1 -30.78182 1.00000 -30.61970 1.00000
2 -28.05381 1.00000 -27.99786 1.00000
3 -27.42890 1.00000 -27.14627 1.00000
4 -24.71655 1.00000 -24.57697 1.00000
5 -23.93932 1.00000 -23.80115 1.00000
6 -22.41301 1.00000 -22.31703 1.00000
7 -20.63077 1.00000 -20.53961 1.00000
8 -20.46977 1.00000 -20.33505 1.00000
9 -19.58461 1.00000 -19.09500 1.00000
10 -19.09412 1.00000 -19.06718 1.00000
11 -18.71908 1.00000 -18.53278 1.00000
12 -17.28446 1.00000 -17.16357 1.00000
13 -16.99632 1.00000 -16.93402 1.00000
14 -16.47397 1.00000 -16.08542 1.00000
15 -15.84488 1.00000 -15.27205 1.00000
16 -13.63574 1.00000 -13.50041 1.00000
17 -13.13846 1.00000 -10.76839 0.00000
18 -6.94713 0.00000 -6.36513 0.00000
19 -6.59311 0.00000 -6.28697 0.00000
20 -3.73921 0.00000 -3.59930 0.00000
21 -3.00176 0.00000 -2.72957 0.00000
22 -2.48087 0.00000 -2.30359 0.00000
23 -2.08041 0.00000 -1.95269 0.00000
24 -1.44104 0.00000 -1.30193 0.00000
25 -1.28713 0.00000 -1.22499 0.00000
26 -1.13585 0.00000 -0.98520 0.00000
27 -0.52370 0.00000 -0.44600 0.00000
28 -0.18278 0.00000 -0.07865 0.00000
29 -0.01278 0.00000 0.09779 0.00000
30 0.05578 0.00000 0.17085 0.00000
31 0.34981 0.00000 0.45347 0.00000
32 0.77260 0.00000 0.87340 0.00000
33 0.85556 0.00000 0.94163 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.683, 5.888, 4.584): 6.059 -5.494
1 ( 1.944, 3.700, 4.472): 4.919 -4.595
2 ( 5.070, 5.567, 4.426): 4.867 -4.637
3 ( 4.746, 2.945, 4.173): 3.477 -2.957
4 ( 5.024, 3.165, 4.512): 5.096 -4.904
5 ( 5.098, 4.367, 4.446): 5.224 -5.054
6 ( 4.065, 4.880, 4.476): 5.111 -4.957
7 ( 2.948, 3.050, 4.506): 5.291 -5.096
8 ( 2.890, 5.386, 4.246): 6.090 -5.769
9 ( 2.944, 1.884, 4.434): 4.964 -4.596
10 ( 6.109, 3.730, 4.433): 4.963 -4.629
11 ( 5.055, 1.991, 4.458): 4.971 -4.633
12 ( 2.599, 6.094, 3.935): 6.001 -5.505
13 ( 3.041, 4.207, 4.442): 5.202 -5.054
14 ( 4.007, 2.526, 4.462): 5.120 -4.912
15 ( 2.254, 5.654, 4.335): 6.235 -5.701
16 ( 4.388, 4.702, 4.113): 3.464 -2.988
17 ( 2.996, 3.423, 4.244): 3.355 -2.841
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.242, 5.679, 4.366): 6.229 -5.701
1 ( 5.074, 5.575, 4.404): 4.879 -4.654
2 ( 1.935, 3.699, 4.459): 4.936 -4.614
3 ( 5.038, 3.175, 4.376): 5.169 -4.995
4 ( 3.991, 2.524, 4.435): 5.145 -4.942
5 ( 2.956, 3.040, 4.501): 5.282 -5.086
6 ( 3.044, 4.207, 4.438): 5.222 -5.078
7 ( 4.058, 4.885, 4.309): 5.200 -5.073
8 ( 2.868, 5.355, 4.181): 5.923 -5.575
9 ( 6.108, 3.731, 4.432): 4.963 -4.628
10 ( 5.107, 4.356, 4.301): 5.202 -5.037
11 ( 5.065, 1.977, 4.435): 4.999 -4.666
12 ( 2.617, 6.133, 3.980): 6.035 -5.538
13 ( 2.944, 1.887, 4.440): 4.957 -4.587
14 ( 4.974, 4.216, 4.535): 3.328 -2.844
15 ( 2.834, 5.670, 4.573): 5.210 -4.580
16 ( 3.185, 3.008, 4.269): 3.320 -2.822
--------------------------------------------------
Total SIC energy : 11.66795
Stabilizing potential: 0.00000
Center of Charge: [ 3.90027486 4.10658302 4.16513723]
Total Magnetic Moment: 1.000000
Spin contamination: 0.140493 electrons
Local Magnetic Moments:
0 -0.0689434307553
1 0.357598306103
2 -0.0365467163536
3 0.120562198872
4 0.177882537677
5 0.142933484654
6 0.00185090380652
7 -0.00981630900155
8 0.000418528694622
9 -0.0037549327717
10 -0.00491107791883
11 0.0158121175729
12 0.30691438942
Forces in eV/Ang:
0 C -0.05416 0.20321 -0.04835
1 C 0.24981 -0.25477 0.02713
2 C -0.15371 0.25356 -0.21550
3 C -0.33576 -0.10920 -0.18668
4 C -0.76981 0.97967 0.27292
5 C 0.30353 -0.13424 0.03535
6 H 0.21283 -0.53056 -0.02411
7 H 0.53024 -0.56894 -0.03009
8 H 0.09834 -0.13762 0.03513
9 H -0.07982 -0.05732 -0.18945
10 H 0.34646 -0.11377 0.03782
11 H 0.78598 0.48562 0.27693
12 O -0.23153 0.19917 -0.79331
Positions:
0 C 3.2994 2.4648 4.4188
1 C 4.6966 2.5678 4.3968
2 C 5.4260 3.7592 4.4017
3 C 4.7733 4.9459 4.3537
4 C 3.3820 4.7923 4.3292
5 C 2.6302 3.6149 4.4386
6 H 2.7342 1.5687 4.4361
7 H 5.2538 1.6798 4.4536
8 H 6.4876 3.7267 4.4457
9 H 5.2473 5.9101 4.4408
10 H 1.5654 3.7417 4.4609
11 H 2.5978 6.4197 3.6136
12 O 2.5212 5.7551 4.3049
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH C H |
| |H C C C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:34:38 +0.97 -59.152087 0 14 +1.0000
iter: 2 20:34:49 -0.38 -1.42 -62.262252 0 5 +1.0000
iter: 3 20:35:00 -1.21 -1.39 -62.737144 0 7 +1.0000
iter: 4 20:35:25 -0.35 -1.30 -61.149108 0 9 +1.0000
iter: 5 20:35:36 -0.83 -2.00 -61.444661 0 7 +1.0000
iter: 6 20:35:47 -1.16 -1.99 -61.607394 0 6 +1.0000
iter: 7 20:36:05 -1.80 -1.70 -61.619458 0 5 +1.0000
iter: 8 20:36:16 -2.26 -1.77 -61.605241 0 7 +1.0000
iter: 9 20:36:26 -1.66 -1.83 -61.513015 0 6 +1.0000
iter: 10 20:36:37 -2.43 -2.26 -61.534249 0 4 +1.0000
iter: 11 20:36:48 -1.87 -2.30 -61.518191 0 6 +1.0000
iter: 12 20:36:59 -2.49 -2.34 -61.524429 0 6 +1.0000
iter: 13 20:37:17 -2.70 -2.73 -61.525745 0 6 +1.0000
iter: 14 20:37:28 -2.98 -2.73 -61.527677 0 4 +1.0000
iter: 15 20:37:38 -3.04 -2.60 -61.529525 0 5 +1.0000
iter: 16 20:37:56 -3.28 -2.54 -61.530950 0 4 +1.0000
iter: 17 20:38:26 -3.51 -2.46 -61.531218 0 5 +1.0000
iter: 18 20:38:37 -3.51 -2.46 -61.533771 0 6 +1.0000
iter: 19 20:39:00 -3.46 -2.42 -61.531195 0 6 +1.0000
iter: 20 20:39:11 -3.80 -2.44 -61.532343 0 4 +1.0000
iter: 21 20:39:28 -3.60 -2.41 -61.528765 0 5 +1.0000
iter: 22 20:39:39 -2.31 -2.50 -61.519887 0 6 +1.0000
iter: 23 20:39:50 -2.77 -2.82 -61.526014 0 4 +1.0000
iter: 24 20:40:01 -3.12 -2.77 -61.526344 0 5 +1.0000
iter: 25 20:40:11 -3.34 -2.84 -61.526584 0 5 +1.0000
iter: 26 20:40:22 -3.39 -2.95 -61.527194 0 5 +1.0000
iter: 27 20:40:33 -2.90 -2.84 -61.525873 0 5 +1.0000
iter: 28 20:40:44 -3.55 -3.11 -61.526754 0 5 +1.0000
iter: 29 20:40:55 -3.22 -3.18 -61.526622 0 5 +1.0000
iter: 30 20:41:05 -4.04 -3.07 -61.526984 0 4 +1.0000
iter: 31 20:41:22 -4.14 -3.11 -61.526751 0 4 +1.0000
iter: 32 20:41:43 -4.74 -3.28 -61.526840 0 4 +1.0000
iter: 33 20:42:08 -5.06 -3.28 -61.526828 0 4 +1.0000
iter: 34 20:42:18 -4.00 -3.32 -61.526705 0 4 +1.0000
iter: 35 20:42:29 -4.08 -3.51 -61.526794 0 4 +1.0000
iter: 36 20:42:40 -4.39 -3.41 -61.526882 0 3 +1.0000
iter: 37 20:42:50 -4.64 -3.23 -61.526852 0 4 +1.0000
iter: 38 20:43:01 -5.13 -3.34 -61.526849 0 3 +1.0000
iter: 39 20:43:12 -5.16 -3.38 -61.526839 0 3 +1.0000
iter: 40 20:43:33 -4.82 -3.41 -61.526897 0 4 +1.0000
iter: 41 20:43:54 -4.02 -3.31 -61.526776 0 4 +1.0000
iter: 42 20:44:05 -4.53 -3.44 -61.526789 0 3 +1.0000
iter: 43 20:44:35 -3.63 -3.45 -61.526870 0 5 +1.0000
iter: 44 20:44:46 -3.81 -3.15 -61.526714 0 5 +1.0000
iter: 45 20:44:56 -4.72 -3.51 -61.526805 0 3 +1.0000
iter: 46 20:45:18 -4.81 -3.49 -61.526832 0 3 +1.0000
iter: 47 20:45:28 -4.98 -3.51 -61.526826 0 4 +1.0000
iter: 48 20:45:38 -4.96 -3.54 -61.526820 0 4 +1.0000
iter: 49 20:45:55 -5.26 -3.69 -61.526824 0 3 +1.0000
iter: 50 20:46:15 -4.78 -3.68 -61.526779 0 3 +1.0000
iter: 51 20:46:26 -5.43 -3.83 -61.526834 0 2 +1.0000
iter: 52 20:46:30 -4.79 -3.82 -61.526832 0 3 +1.0000
iter: 53 20:46:40 -5.52 -3.80 -61.526805 0 3 +1.0000
iter: 54 20:46:44 -5.12 -3.97 -61.526806 0 3 +1.0000
iter: 55 20:46:54 -5.05 -3.91 -61.526827 0 3 +1.0000
iter: 56 20:47:05 -4.77 -3.66 -61.526812 0 4 +1.0000
iter: 57 20:47:16 -5.20 -4.41 -61.526810 0 2 +1.0000
iter: 58 20:47:26 -5.50 -4.13 -61.526810 0 3 +1.0000
iter: 59 20:47:30 -6.33 -4.66 -61.526823 0 2 +1.0000
iter: 60 20:47:33 -7.00 -4.60 -61.526795 0 1 +1.0000
iter: 61 20:47:37 -7.37 -4.63 -61.526859 0 1 +1.0000
iter: 62 20:47:41 -7.75 -4.56 -61.526799 0 1 +1.0000
------------------------------------
Converged After 62 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +85.086823
Potential: -87.715703
External: +0.000000
XC: -60.325597
Entropy (-ST): -0.000000
Local: +1.427678
-------------------------
Free Energy: -61.526799
Zero Kelvin: -61.526799
Fermi Level: -11.91196
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.05063 1.00000 -36.61707 1.00000
1 -30.74608 1.00000 -30.59074 1.00000
2 -28.03705 1.00000 -27.98577 1.00000
3 -27.39961 1.00000 -27.12689 1.00000
4 -24.72422 1.00000 -24.59495 1.00000
5 -23.88203 1.00000 -23.73951 1.00000
6 -22.36219 1.00000 -22.26319 1.00000
7 -20.61032 1.00000 -20.52763 1.00000
8 -20.44091 1.00000 -20.30154 1.00000
9 -19.58506 1.00000 -19.08212 1.00000
10 -19.08757 1.00000 -19.06576 1.00000
11 -18.68624 1.00000 -18.51020 1.00000
12 -17.32827 1.00000 -17.18529 1.00000
13 -16.96127 1.00000 -16.90062 1.00000
14 -16.48530 1.00000 -16.19104 1.00000
15 -15.96126 1.00000 -15.28001 1.00000
16 -13.63185 1.00000 -13.47474 1.00000
17 -13.11081 1.00000 -10.71311 0.00000
18 -6.92699 0.00000 -6.37493 0.00000
19 -6.60269 0.00000 -6.27539 0.00000
20 -3.71415 0.00000 -3.57758 0.00000
21 -3.01720 0.00000 -2.74729 0.00000
22 -2.48366 0.00000 -2.30571 0.00000
23 -2.10211 0.00000 -1.98059 0.00000
24 -1.45290 0.00000 -1.31360 0.00000
25 -1.28094 0.00000 -1.21756 0.00000
26 -1.15155 0.00000 -1.00350 0.00000
27 -0.54207 0.00000 -0.46568 0.00000
28 -0.17883 0.00000 -0.07546 0.00000
29 -0.04013 0.00000 0.06377 0.00000
30 0.03894 0.00000 0.14749 0.00000
31 0.34685 0.00000 0.46004 0.00000
32 0.75808 0.00000 0.85895 0.00000
33 0.82587 0.00000 0.90999 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.619, 5.864, 4.579): 6.076 -5.515
1 ( 1.950, 3.698, 4.472): 4.919 -4.597
2 ( 5.071, 5.574, 4.413): 4.863 -4.632
3 ( 4.761, 2.953, 4.158): 3.486 -2.968
4 ( 5.025, 3.169, 4.511): 5.081 -4.888
5 ( 5.103, 4.372, 4.432): 5.217 -5.047
6 ( 4.067, 4.882, 4.471): 5.089 -4.932
7 ( 2.952, 3.040, 4.505): 5.287 -5.091
8 ( 2.894, 5.383, 4.245): 6.086 -5.765
9 ( 2.946, 1.873, 4.431): 4.959 -4.586
10 ( 6.115, 3.732, 4.428): 4.955 -4.619
11 ( 5.062, 1.995, 4.454): 4.973 -4.636
12 ( 2.601, 6.087, 3.928): 6.005 -5.510
13 ( 3.047, 4.200, 4.434): 5.200 -5.053
14 ( 4.011, 2.520, 4.456): 5.115 -4.905
15 ( 2.241, 5.613, 4.272): 6.244 -5.712
16 ( 4.380, 4.707, 4.093): 3.479 -3.005
17 ( 3.003, 3.406, 4.240): 3.356 -2.842
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.218, 5.659, 4.336): 6.230 -5.702
1 ( 5.075, 5.581, 4.395): 4.873 -4.646
2 ( 1.941, 3.697, 4.460): 4.936 -4.616
3 ( 5.041, 3.178, 4.369): 5.164 -4.991
4 ( 3.995, 2.518, 4.430): 5.139 -4.935
5 ( 2.961, 3.029, 4.499): 5.277 -5.080
6 ( 3.052, 4.199, 4.432): 5.217 -5.073
7 ( 4.058, 4.888, 4.296): 5.190 -5.062
8 ( 2.851, 5.338, 4.154): 5.888 -5.533
9 ( 6.114, 3.732, 4.428): 4.955 -4.618
10 ( 5.111, 4.361, 4.299): 5.206 -5.043
11 ( 5.073, 1.981, 4.432): 5.001 -4.669
12 ( 2.613, 6.127, 3.973): 6.049 -5.557
13 ( 2.947, 1.877, 4.438): 4.951 -4.577
14 ( 4.978, 4.219, 4.506): 3.310 -2.822
15 ( 2.817, 5.629, 4.561): 5.190 -4.570
16 ( 3.197, 2.988, 4.263): 3.322 -2.824
--------------------------------------------------
Total SIC energy : 11.67142
Stabilizing potential: 0.00000
Center of Charge: [ 3.91717788 4.12558484 4.17447985]
Total Magnetic Moment: 1.000000
Spin contamination: 0.145533 electrons
Local Magnetic Moments:
0 -0.0721749247416
1 0.350366669361
2 -0.0349320183293
3 0.120100417215
4 0.170366850817
5 0.145649586776
6 0.00197965927548
7 -0.00952627928242
8 0.000463617048793
9 -0.00363899984044
10 -0.00491145757646
11 0.0121548299034
12 0.324102049375
Forces in eV/Ang:
0 C -0.07245 0.36752 -0.03529
1 C 0.24565 -0.26155 0.03998
2 C -0.20259 0.25498 -0.21558
3 C -0.41641 -0.10358 -0.09421
4 C -0.81612 0.97357 0.33227
5 C 0.31234 -0.13804 0.02698
6 H 0.30990 -0.44391 -0.01837
7 H 0.55840 -0.61389 -0.03127
8 H -0.06978 -0.11347 0.01500
9 H -0.10465 -0.13557 -0.23377
10 H 0.35312 -0.19151 0.04269
11 H 0.70997 0.47417 0.38711
12 O 0.08098 0.24714 -0.99400
Positions:
0 C 3.3039 2.4537 4.4142
1 C 4.7022 2.5671 4.3899
2 C 5.4311 3.7619 4.3921
3 C 4.7744 4.9507 4.3376
4 C 3.3799 4.7910 4.3201
5 C 2.6375 3.6066 4.4370
6 H 2.7344 1.5561 4.4336
7 H 5.2652 1.6831 4.4528
8 H 6.4956 3.7263 4.4452
9 H 5.2463 5.9170 4.4360
10 H 1.5733 3.7442 4.4627
11 H 2.6316 6.4282 3.6209
12 O 2.4976 5.7373 4.2780
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH C H |
| |H C C C H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:48:41 +0.96 -59.221138 0 14 +1.0000
iter: 2 20:48:52 -0.38 -1.41 -62.326200 0 5 +1.0000
iter: 3 20:49:03 -1.27 -1.38 -62.770699 0 7 +1.0000
iter: 4 20:49:21 -0.33 -1.29 -61.178781 0 9 +1.0000
iter: 5 20:49:32 -0.82 -2.04 -61.509004 0 7 +1.0000
iter: 6 20:49:43 -1.17 -1.94 -61.685157 0 6 +1.0000
iter: 7 20:49:54 -1.74 -1.67 -61.652086 0 6 +1.0000
iter: 8 20:50:12 -2.23 -1.79 -61.635531 0 7 +1.0000
iter: 9 20:50:23 -1.97 -1.89 -61.584309 0 6 +1.0000
iter: 10 20:50:34 -2.59 -2.19 -61.592340 0 4 +1.0000
iter: 11 20:50:44 -1.86 -2.27 -61.572433 0 7 +1.0000
iter: 12 20:50:55 -2.49 -2.41 -61.580610 0 6 +1.0000
iter: 13 20:51:13 -2.98 -2.87 -61.582973 0 5 +1.0000
iter: 14 20:51:24 -2.94 -2.71 -61.586337 0 6 +1.0000
iter: 15 20:51:35 -2.91 -2.52 -61.584754 0 5 +1.0000
iter: 16 20:51:46 -3.39 -2.56 -61.585747 0 5 +1.0000
iter: 17 20:51:57 -3.35 -2.56 -61.583909 0 5 +1.0000
iter: 18 20:52:13 -3.53 -2.66 -61.582889 0 4 +1.0000
iter: 19 20:52:37 -3.61 -2.81 -61.582803 0 5 +1.0000
iter: 20 20:52:55 -3.61 -2.86 -61.582611 0 5 +1.0000
iter: 21 20:53:12 -3.57 -2.92 -61.582600 0 5 +1.0000
iter: 22 20:53:23 -3.92 -3.13 -61.582852 0 5 +1.0000
iter: 23 20:53:34 -4.24 -3.19 -61.582913 0 4 +1.0000
iter: 24 20:54:11 -4.73 -3.33 -61.582903 0 3 +1.0000
iter: 25 20:54:21 -5.11 -3.40 -61.582908 0 3 +1.0000
iter: 26 20:54:56 -4.94 -3.48 -61.582943 0 3 +1.0000
iter: 27 20:55:42 -5.36 -3.51 -61.582907 0 3 +1.0000
iter: 28 20:55:59 -5.74 -3.51 -61.582896 0 3 +1.0000
iter: 29 20:56:10 -5.43 -3.56 -61.582866 0 3 +1.0000
iter: 30 20:56:21 -5.67 -3.62 -61.582949 0 1 +1.0000
iter: 31 20:56:49 -5.21 -3.63 -61.582992 0 3 +1.0000
iter: 32 20:57:00 -4.80 -3.56 -61.582891 0 5 +1.0000
iter: 33 20:57:10 -5.28 -3.91 -61.582955 0 2 +1.0000
iter: 34 20:57:28 -5.41 -3.87 -61.582923 0 3 +1.0000
iter: 35 20:58:10 -5.55 -3.81 -61.582878 0 2 +1.0000
iter: 36 20:58:27 -5.75 -3.77 -61.582904 0 3 +1.0000
iter: 37 20:58:37 -5.74 -3.75 -61.582924 0 3 +1.0000
iter: 38 20:58:55 -5.57 -3.67 -61.582939 0 3 +1.0000
iter: 39 20:59:23 -5.75 -3.81 -61.582924 0 3 +1.0000
iter: 40 20:59:34 -5.66 -3.84 -61.582913 0 3 +1.0000
iter: 41 20:59:38 -5.75 -3.88 -61.582902 0 3 +1.0000
iter: 42 20:59:41 -5.55 -3.84 -61.582933 0 4 +1.0000
iter: 43 20:59:45 -5.46 -3.71 -61.582907 0 4 +1.0000
iter: 44 21:00:17 -5.70 -3.85 -61.582919 0 2 +1.0000
iter: 45 21:00:27 -4.98 -3.88 -61.582927 0 4 +1.0000
iter: 46 21:00:37 -5.77 -3.67 -61.582909 0 3 +1.0000
iter: 47 21:00:41 -5.01 -3.76 -61.582883 0 3 +1.0000
iter: 48 21:00:51 -5.51 -4.08 -61.582876 0 2 +1.0000
iter: 49 21:01:02 -5.82 -3.98 -61.582903 0 1 +1.0000
iter: 50 21:01:13 -6.19 -3.90 -61.582920 0 1 +1.0000
iter: 51 21:01:17 -6.39 -3.87 -61.582925 0 2 +1.0000
iter: 52 21:01:20 -6.81 -3.95 -61.582939 0 2 +1.0000
iter: 53 21:01:24 -6.41 -3.95 -61.582857 0 2 +1.0000
iter: 54 21:01:28 -6.44 -3.99 -61.582882 0 2 +1.0000
iter: 55 21:01:32 -5.54 -3.97 -61.582948 0 3 +1.0000
iter: 56 21:01:36 -6.05 -4.06 -61.582883 0 2 +1.0000
iter: 57 21:01:40 -6.11 -4.05 -61.582901 0 3 +1.0000
iter: 58 21:01:43 -6.98 -4.09 -61.582948 0 1 +1.0000
iter: 59 21:01:47 -5.88 -4.10 -61.582918 0 3 +1.0000
iter: 60 21:01:58 -5.64 -4.11 -61.582881 0 3 +1.0000
iter: 61 21:02:02 -6.58 -4.15 -61.582890 0 2 +1.0000
iter: 62 21:02:06 -6.45 -4.22 -61.582916 0 2 +1.0000
iter: 63 21:02:09 -5.87 -4.48 -61.582885 0 3 +1.0000
iter: 64 21:02:13 -6.41 -4.14 -61.582870 0 1 +1.0000
iter: 65 21:02:24 -6.23 -4.07 -61.582960 0 2 +1.0000
iter: 66 21:02:28 -7.14 -4.31 -61.582799 0 1 +1.0000
iter: 67 21:02:32 -6.73 -4.33 -61.582923 0 2 +1.0000
iter: 68 21:02:35 -7.18 -4.48 -61.582918 0 1 +1.0000
iter: 69 21:02:39 -6.39 -4.47 -61.582931 0 2 +1.0000
iter: 70 21:02:43 -6.90 -4.54 -61.582877 0 1 +1.0000
iter: 71 21:02:47 -6.38 -4.57 -61.582873 0 2 +1.0000
iter: 72 21:02:51 -6.76 -4.50 -61.582957 0 1 +1.0000
iter: 73 21:02:54 -6.62 -4.41 -61.582933 0 2 +1.0000
iter: 74 21:02:58 -7.09 -4.64 -61.582896 0 1 +1.0000
iter: 75 21:03:02 -6.89 -4.68 -61.582871 0 2 +1.0000
iter: 76 21:03:06 -6.65 -4.64 -61.582926 0 2 +1.0000
iter: 77 21:03:10 -7.11 -4.70 -61.582974 0 1 +1.0000
iter: 78 21:03:14 -7.34 -4.75 -61.582932 0 1 +1.0000
iter: 79 21:03:24 -7.19 -4.62 -61.582865 0 1 +1.0000
iter: 80 21:03:27 -7.58 -4.80 -61.582884 0 1 +1.0000
------------------------------------
Converged After 80 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.251812
Potential: -86.367392
External: +0.000000
XC: -59.896375
Entropy (-ST): -0.000000
Local: +1.429070
-------------------------
Free Energy: -61.582884
Zero Kelvin: -61.582884
Fermi Level: -11.87164
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.10832 1.00000 -36.64493 1.00000
1 -30.70015 1.00000 -30.55087 1.00000
2 -28.00878 1.00000 -27.96131 1.00000
3 -27.37253 1.00000 -27.10830 1.00000
4 -24.73244 1.00000 -24.60894 1.00000
5 -23.81979 1.00000 -23.67742 1.00000
6 -22.31259 1.00000 -22.20988 1.00000
7 -20.58997 1.00000 -20.51383 1.00000
8 -20.41057 1.00000 -20.27409 1.00000
9 -19.58193 1.00000 -19.07321 1.00000
10 -19.07122 1.00000 -19.04243 1.00000
11 -18.65953 1.00000 -18.49184 1.00000
12 -17.37890 1.00000 -17.21627 1.00000
13 -16.93482 1.00000 -16.87401 1.00000
14 -16.49663 1.00000 -16.29736 1.00000
15 -16.04688 1.00000 -15.27638 1.00000
16 -13.61898 1.00000 -13.44295 1.00000
17 -13.08006 1.00000 -10.66322 0.00000
18 -6.91036 0.00000 -6.38645 0.00000
19 -6.61400 0.00000 -6.26361 0.00000
20 -3.68579 0.00000 -3.55223 0.00000
21 -3.03461 0.00000 -2.76548 0.00000
22 -2.47946 0.00000 -2.30002 0.00000
23 -2.11966 0.00000 -2.00569 0.00000
24 -1.46764 0.00000 -1.32711 0.00000
25 -1.27681 0.00000 -1.21216 0.00000
26 -1.17514 0.00000 -1.03048 0.00000
27 -0.55422 0.00000 -0.47935 0.00000
28 -0.17706 0.00000 -0.07203 0.00000
29 -0.06976 0.00000 0.03082 0.00000
30 0.02245 0.00000 0.12305 0.00000
31 0.35276 0.00000 0.47328 0.00000
32 0.72891 0.00000 0.83122 0.00000
33 0.78678 0.00000 0.87062 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.566, 5.836, 4.564): 6.079 -5.517
1 ( 1.958, 3.695, 4.473): 4.918 -4.599
2 ( 5.071, 5.581, 4.398): 4.861 -4.630
3 ( 4.778, 2.960, 4.143): 3.496 -2.981
4 ( 5.028, 3.171, 4.511): 5.065 -4.868
5 ( 5.107, 4.377, 4.414): 5.210 -5.040
6 ( 4.067, 4.886, 4.465): 5.067 -4.907
7 ( 2.958, 3.032, 4.506): 5.282 -5.085
8 ( 2.885, 5.376, 4.235): 6.085 -5.765
9 ( 2.949, 1.862, 4.427): 4.951 -4.574
10 ( 6.120, 3.733, 4.424): 4.948 -4.609
11 ( 5.072, 1.996, 4.451): 4.973 -4.635
12 ( 2.603, 6.087, 3.921): 6.021 -5.529
13 ( 3.052, 4.194, 4.428): 5.197 -5.050
14 ( 4.017, 2.513, 4.449): 5.109 -4.897
15 ( 2.230, 5.589, 4.214): 6.236 -5.702
16 ( 4.370, 4.713, 4.078): 3.489 -3.015
17 ( 3.009, 3.389, 4.235): 3.358 -2.844
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.194, 5.645, 4.304): 6.232 -5.704
1 ( 5.074, 5.587, 4.385): 4.868 -4.640
2 ( 1.948, 3.693, 4.462): 4.935 -4.618
3 ( 5.044, 3.180, 4.361): 5.158 -4.985
4 ( 4.000, 2.511, 4.424): 5.132 -4.926
5 ( 2.967, 3.020, 4.498): 5.272 -5.074
6 ( 3.057, 4.194, 4.427): 5.212 -5.068
7 ( 4.056, 4.893, 4.286): 5.178 -5.050
8 ( 2.834, 5.324, 4.127): 5.859 -5.497
9 ( 6.119, 3.734, 4.424): 4.948 -4.609
10 ( 5.114, 4.366, 4.298): 5.207 -5.045
11 ( 5.082, 1.983, 4.429): 5.000 -4.668
12 ( 2.610, 6.122, 3.962): 6.058 -5.569
13 ( 2.950, 1.866, 4.435): 4.942 -4.564
14 ( 4.982, 4.224, 4.472): 3.291 -2.799
15 ( 2.801, 5.599, 4.543): 5.179 -4.564
16 ( 3.207, 2.971, 4.257): 3.325 -2.825
--------------------------------------------------
Total SIC energy : 11.68660
Stabilizing potential: 0.00000
Center of Charge: [ 3.9346047 4.14065673 4.18528339]
Total Magnetic Moment: 1.000000
Spin contamination: 0.149124 electrons
Local Magnetic Moments:
0 -0.0750378967016
1 0.345527949566
2 -0.0329690596135
3 0.119385047447
4 0.164115166803
5 0.14846567638
6 0.00208403837413
7 -0.00935262247499
8 0.00043308311736
9 -0.00355225092666
10 -0.00490728357486
11 0.00863177259964
12 0.337176379004
Forces in eV/Ang:
0 C -0.06690 0.46697 -0.01769
1 C 0.25514 -0.23264 0.05576
2 C -0.32956 0.26876 -0.19882
3 C -0.52127 -0.14330 -0.02264
4 C -0.79520 0.88867 0.33374
5 C 0.27760 -0.12579 0.02734
6 H 0.40973 -0.29837 -0.01313
7 H 0.54742 -0.61540 -0.03559
8 H -0.21785 -0.07689 -0.00920
9 H -0.11828 -0.19388 -0.27683
10 H 0.35127 -0.27719 0.04695
11 H 0.58845 0.45179 0.46206
12 O 0.48408 0.13346 -1.08878
Positions:
0 C 3.3089 2.4430 4.4097
1 C 4.7092 2.5655 4.3831
2 C 5.4345 3.7648 4.3819
3 C 4.7728 4.9550 4.3213
4 C 3.3758 4.7912 4.3119
5 C 2.6452 3.5986 4.4355
6 H 2.7367 1.5431 4.4310
7 H 5.2783 1.6844 4.4518
8 H 6.5026 3.7259 4.4445
9 H 5.2447 5.9229 4.4299
10 H 1.5822 3.7451 4.4648
11 H 2.6666 6.4384 3.6293
12 O 2.4772 5.7214 4.2475
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:04:11 +0.96 -59.281855 0 14 +1.0000
iter: 2 21:04:22 -0.37 -1.41 -62.380707 0 5 +1.0000
iter: 3 21:04:33 -1.28 -1.38 -62.804466 0 7 +1.0000
iter: 4 21:05:05 -0.34 -1.30 -61.232546 0 9 +1.0000
iter: 5 21:05:16 -0.82 -2.05 -61.569383 0 7 +1.0000
iter: 6 21:05:27 -1.19 -1.93 -61.740953 0 6 +1.0000
iter: 7 21:05:45 -1.79 -1.67 -61.707333 0 6 +1.0000
iter: 8 21:05:56 -2.28 -1.79 -61.693141 0 7 +1.0000
iter: 9 21:06:06 -1.99 -1.88 -61.641497 0 6 +1.0000
iter: 10 21:06:17 -2.50 -2.18 -61.645263 0 5 +1.0000
iter: 11 21:06:28 -1.81 -2.31 -61.631323 0 7 +1.0000
iter: 12 21:06:39 -2.33 -2.31 -61.636169 0 6 +1.0000
iter: 13 21:06:50 -3.02 -2.93 -61.639380 0 5 +1.0000
iter: 14 21:07:07 -3.31 -2.81 -61.640309 0 4 +1.0000
iter: 15 21:07:18 -3.26 -2.72 -61.641004 0 5 +1.0000
iter: 16 21:07:35 -3.68 -2.62 -61.641165 0 4 +1.0000
iter: 17 21:07:46 -3.71 -2.64 -61.639799 0 5 +1.0000
iter: 18 21:08:03 -3.70 -2.74 -61.641711 0 5 +1.0000
iter: 19 21:08:14 -2.90 -2.62 -61.637371 0 5 +1.0000
iter: 20 21:08:25 -3.37 -2.94 -61.638837 0 6 +1.0000
iter: 21 21:08:36 -3.70 -3.06 -61.638971 0 4 +1.0000
iter: 22 21:08:53 -4.01 -3.23 -61.639177 0 4 +1.0000
iter: 23 21:09:10 -4.69 -3.36 -61.639234 0 2 +1.0000
iter: 24 21:09:21 -4.65 -3.39 -61.639239 0 4 +1.0000
iter: 25 21:09:49 -3.80 -3.40 -61.639313 0 5 +1.0000
iter: 26 21:10:00 -4.23 -3.23 -61.639233 0 4 +1.0000
iter: 27 21:10:10 -4.46 -3.50 -61.639246 0 3 +1.0000
iter: 28 21:10:21 -3.97 -3.52 -61.639292 0 4 +1.0000
iter: 29 21:10:32 -4.87 -3.30 -61.639353 0 3 +1.0000
iter: 30 21:10:57 -5.65 -3.37 -61.639295 0 3 +1.0000
iter: 31 21:11:07 -5.46 -3.41 -61.639327 0 3 +1.0000
iter: 32 21:11:18 -4.55 -3.34 -61.639222 0 4 +1.0000
iter: 33 21:11:29 -4.76 -3.55 -61.639229 0 3 +1.0000
iter: 34 21:11:40 -4.36 -3.57 -61.639259 0 4 +1.0000
iter: 35 21:11:50 -5.32 -3.42 -61.639257 0 3 +1.0000
iter: 36 21:11:54 -4.18 -3.51 -61.639182 0 4 +1.0000
iter: 37 21:12:05 -4.39 -3.65 -61.639316 0 3 +1.0000
iter: 38 21:12:30 -4.40 -3.35 -61.639201 0 4 +1.0000
iter: 39 21:12:40 -5.08 -3.73 -61.639279 0 2 +1.0000
iter: 40 21:12:51 -5.74 -3.80 -61.639264 0 2 +1.0000
iter: 41 21:13:11 -5.93 -3.79 -61.639228 0 3 +1.0000
iter: 42 21:13:22 -5.37 -3.81 -61.639260 0 3 +1.0000
iter: 43 21:13:33 -5.72 -3.78 -61.639255 0 2 +1.0000
iter: 44 21:13:43 -5.56 -3.74 -61.639251 0 3 +1.0000
iter: 45 21:13:54 -5.62 -3.83 -61.639263 0 3 +1.0000
iter: 46 21:14:04 -6.01 -3.84 -61.639254 0 3 +1.0000
iter: 47 21:14:08 -6.19 -3.85 -61.639248 0 2 +1.0000
iter: 48 21:14:12 -5.09 -3.85 -61.639232 0 3 +1.0000
iter: 49 21:14:33 -5.58 -3.74 -61.639235 0 3 +1.0000
iter: 50 21:14:37 -5.87 -3.94 -61.639273 0 2 +1.0000
iter: 51 21:14:48 -5.86 -4.02 -61.639259 0 2 +1.0000
iter: 52 21:14:58 -5.58 -4.01 -61.639260 0 3 +1.0000
iter: 53 21:15:09 -6.51 -3.98 -61.639282 0 2 +1.0000
iter: 54 21:15:12 -6.39 -4.01 -61.639207 0 2 +1.0000
iter: 55 21:15:16 -5.67 -3.94 -61.639271 0 3 +1.0000
iter: 56 21:15:27 -5.54 -3.76 -61.639246 0 3 +1.0000
iter: 57 21:15:30 -6.39 -3.97 -61.639239 0 3 +1.0000
iter: 58 21:15:34 -6.01 -3.92 -61.639274 0 3 +1.0000
iter: 59 21:15:38 -5.95 -3.77 -61.639229 0 3 +1.0000
iter: 60 21:15:42 -5.35 -3.86 -61.639268 0 3 +1.0000
iter: 61 21:15:52 -5.77 -4.01 -61.639318 0 1 +1.0000
iter: 62 21:15:56 -4.94 -3.99 -61.639249 0 3 +1.0000
iter: 63 21:16:00 -5.53 -3.73 -61.639252 0 2 +1.0000
iter: 64 21:16:10 -5.80 -3.68 -61.639251 0 2 +1.0000
iter: 65 21:16:21 -5.84 -3.61 -61.639286 0 3 +1.0000
iter: 66 21:16:32 -6.55 -3.69 -61.639185 0 2 +1.0000
iter: 67 21:16:35 -6.14 -3.70 -61.639249 0 2 +1.0000
iter: 68 21:16:46 -5.38 -3.62 -61.639247 0 3 +1.0000
iter: 69 21:16:49 -5.16 -3.78 -61.639253 0 3 +1.0000
iter: 70 21:17:00 -5.38 -3.99 -61.639273 0 2 +1.0000
iter: 71 21:17:11 -4.87 -3.97 -61.639251 0 3 +1.0000
iter: 72 21:17:22 -5.84 -3.74 -61.639268 0 3 +1.0000
iter: 73 21:17:25 -5.46 -3.81 -61.639263 0 3 +1.0000
iter: 74 21:17:29 -5.79 -3.61 -61.639260 0 2 +1.0000
iter: 75 21:17:47 -5.86 -3.57 -61.639272 0 1 +1.0000
iter: 76 21:18:05 -6.02 -3.53 -61.639286 0 1 +1.0000
iter: 77 21:18:15 -5.24 -3.50 -61.639251 0 3 +1.0000
iter: 78 21:18:19 -5.64 -3.71 -61.639241 0 2 +1.0000
iter: 79 21:18:30 -5.63 -3.80 -61.639250 0 3 +1.0000
iter: 80 21:18:34 -6.20 -3.66 -61.639274 0 3 +1.0000
iter: 81 21:18:38 -5.29 -3.72 -61.639297 0 3 +1.0000
iter: 82 21:18:48 -5.98 -3.50 -61.639268 0 2 +1.0000
iter: 83 21:18:52 -4.73 -3.50 -61.639223 0 4 +1.0000
iter: 84 21:19:03 -5.26 -3.90 -61.639227 0 2 +1.0000
iter: 85 21:19:07 -5.55 -3.93 -61.639227 0 1 +1.0000
iter: 86 21:19:17 -5.54 -3.96 -61.639198 0 3 +1.0000
iter: 87 21:19:28 -5.69 -4.08 -61.639246 0 3 +1.0000
iter: 88 21:19:32 -5.90 -4.29 -61.639268 0 2 +1.0000
iter: 89 21:19:36 -5.92 -4.16 -61.639262 0 2 +1.0000
iter: 90 21:19:40 -6.30 -3.96 -61.639201 0 1 +1.0000
iter: 91 21:19:43 -6.91 -3.94 -61.639236 0 2 +1.0000
iter: 92 21:19:47 -6.47 -3.98 -61.639268 0 2 +1.0000
iter: 93 21:19:51 -6.90 -4.08 -61.639234 0 2 +1.0000
iter: 94 21:19:55 -7.57 -4.02 -61.639263 0 2 +1.0000
------------------------------------
Converged After 94 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +81.518801
Potential: -85.091643
External: +0.000000
XC: -59.489082
Entropy (-ST): -0.000000
Local: +1.422661
-------------------------
Free Energy: -61.639263
Zero Kelvin: -61.639263
Fermi Level: -11.83018
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.18605 1.00000 -36.69775 1.00000
1 -30.65047 1.00000 -30.50631 1.00000
2 -27.97380 1.00000 -27.92871 1.00000
3 -27.34530 1.00000 -27.08758 1.00000
4 -24.74238 1.00000 -24.62161 1.00000
5 -23.75889 1.00000 -23.61666 1.00000
6 -22.26592 1.00000 -22.15865 1.00000
7 -20.57178 1.00000 -20.50096 1.00000
8 -20.38370 1.00000 -20.25180 1.00000
9 -19.58208 1.00000 -19.05444 1.00000
10 -19.04645 1.00000 -19.01262 1.00000
11 -18.63245 1.00000 -18.47725 1.00000
12 -17.44822 1.00000 -17.27188 1.00000
13 -16.91174 1.00000 -16.84991 1.00000
14 -16.50624 1.00000 -16.38637 1.00000
15 -16.09868 1.00000 -15.26280 1.00000
16 -13.60030 1.00000 -13.40546 1.00000
17 -13.04557 1.00000 -10.61480 0.00000
18 -6.88815 0.00000 -6.39206 0.00000
19 -6.61988 0.00000 -6.24570 0.00000
20 -3.66237 0.00000 -3.53115 0.00000
21 -3.04851 0.00000 -2.78341 0.00000
22 -2.46810 0.00000 -2.28442 0.00000
23 -2.14281 0.00000 -2.03622 0.00000
24 -1.48343 0.00000 -1.33961 0.00000
25 -1.27064 0.00000 -1.20519 0.00000
26 -1.19970 0.00000 -1.06017 0.00000
27 -0.55730 0.00000 -0.48422 0.00000
28 -0.18027 0.00000 -0.07024 0.00000
29 -0.10007 0.00000 -0.00238 0.00000
30 0.01067 0.00000 0.10526 0.00000
31 0.36702 0.00000 0.49108 0.00000
32 0.68885 0.00000 0.79067 0.00000
33 0.74631 0.00000 0.83179 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.513, 5.802, 4.542): 6.074 -5.514
1 ( 1.965, 3.691, 4.474): 4.918 -4.601
2 ( 5.069, 5.587, 4.384): 4.856 -4.625
3 ( 4.794, 2.965, 4.129): 3.509 -2.996
4 ( 5.030, 3.172, 4.510): 5.049 -4.850
5 ( 5.108, 4.380, 4.395): 5.204 -5.035
6 ( 4.063, 4.890, 4.457): 5.050 -4.889
7 ( 2.964, 3.023, 4.506): 5.275 -5.077
8 ( 2.874, 5.369, 4.221): 6.089 -5.771
9 ( 2.953, 1.851, 4.423): 4.943 -4.562
10 ( 6.124, 3.736, 4.419): 4.939 -4.598
11 ( 5.083, 1.996, 4.448): 4.970 -4.631
12 ( 2.610, 6.093, 3.919): 6.041 -5.550
13 ( 3.056, 4.190, 4.423): 5.193 -5.046
14 ( 4.023, 2.505, 4.442): 5.102 -4.888
15 ( 2.226, 5.571, 4.149): 6.220 -5.682
16 ( 4.363, 4.720, 4.066): 3.493 -3.020
17 ( 3.014, 3.373, 4.231): 3.363 -2.849
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.174, 5.636, 4.268): 6.230 -5.700
1 ( 5.072, 5.592, 4.375): 4.863 -4.633
2 ( 1.956, 3.690, 4.463): 4.935 -4.620
3 ( 5.048, 3.181, 4.354): 5.154 -4.982
4 ( 4.006, 2.504, 4.419): 5.124 -4.916
5 ( 2.973, 3.011, 4.496): 5.266 -5.068
6 ( 3.061, 4.190, 4.422): 5.208 -5.064
7 ( 4.052, 4.898, 4.277): 5.170 -5.042
8 ( 2.817, 5.311, 4.095): 5.832 -5.464
9 ( 6.124, 3.737, 4.419): 4.939 -4.598
10 ( 5.114, 4.371, 4.299): 5.207 -5.047
11 ( 5.093, 1.983, 4.426): 4.998 -4.664
12 ( 2.611, 6.119, 3.951): 6.061 -5.574
13 ( 2.955, 1.855, 4.432): 4.935 -4.552
14 ( 4.984, 4.228, 4.433): 3.273 -2.777
15 ( 2.785, 5.569, 4.524): 5.179 -4.573
16 ( 3.217, 2.955, 4.251): 3.328 -2.828
--------------------------------------------------
Total SIC energy : 11.70110
Stabilizing potential: 0.00000
Center of Charge: [ 3.94906938 4.15673668 4.19653915]
Total Magnetic Moment: 1.000000
Spin contamination: 0.152657 electrons
Local Magnetic Moments:
0 -0.078038732951
1 0.342057127443
2 -0.0317305913585
3 0.120178923531
4 0.157322142678
5 0.151314527038
6 0.00218611549283
7 -0.00926144175421
8 0.000409462415496
9 -0.00356951876721
10 -0.0048978637084
11 0.00555275234066
12 0.3484770976
Forces in eV/Ang:
0 C -0.02295 0.54793 0.00805
1 C 0.20673 -0.22047 0.08432
2 C -0.38437 0.27392 -0.21001
3 C -0.53759 -0.16627 0.09646
4 C -0.71879 0.68172 0.29267
5 C 0.22869 -0.08677 0.02437
6 H 0.49255 -0.14204 -0.00879
7 H 0.52343 -0.57074 -0.04191
8 H -0.39979 -0.02252 -0.04122
9 H -0.14542 -0.26150 -0.32256
10 H 0.32035 -0.36254 0.04400
11 H 0.41702 0.36100 0.58639
12 O 0.83247 0.33557 -1.21523
Positions:
0 C 3.3153 2.4329 4.4057
1 C 4.7181 2.5602 4.3774
2 C 5.4361 3.7678 4.3704
3 C 4.7674 4.9583 4.3059
4 C 3.3655 4.7974 4.3061
5 C 2.6537 3.5923 4.4343
6 H 2.7428 1.5277 4.4285
7 H 5.2952 1.6805 4.4505
8 H 6.5081 3.7250 4.4434
9 H 5.2414 5.9263 4.4214
10 H 1.5925 3.7432 4.4671
11 H 2.7028 6.4518 3.6394
12 O 2.4604 5.7181 4.2113
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:20:34 +0.95 -59.377111 0 14 +1.0000
iter: 2 21:20:45 -0.34 -1.40 -62.449268 0 5 +1.0000
iter: 3 21:20:56 -1.29 -1.37 -62.825274 0 6 +1.0000
iter: 4 21:21:21 -0.32 -1.30 -61.274468 0 9 +1.0000
iter: 5 21:21:31 -0.82 -2.07 -61.660312 0 7 +1.0000
iter: 6 21:21:42 -1.17 -1.88 -61.847377 0 6 +1.0000
iter: 7 21:21:53 -1.67 -1.62 -61.776866 0 6 +1.0000
iter: 8 21:22:11 -2.16 -1.78 -61.756752 0 7 +1.0000
iter: 9 21:22:22 -2.12 -1.90 -61.721053 0 6 +1.0000
iter: 10 21:22:39 -2.42 -2.14 -61.717220 0 5 +1.0000
iter: 11 21:22:50 -1.84 -2.34 -61.704640 0 7 +1.0000
iter: 12 21:23:01 -2.48 -2.43 -61.714026 0 5 +1.0000
iter: 13 21:23:12 -2.76 -2.67 -61.718878 0 6 +1.0000
iter: 14 21:23:29 -3.11 -2.43 -61.717343 0 6 +1.0000
iter: 15 21:23:46 -3.17 -2.50 -61.716096 0 5 +1.0000
iter: 16 21:24:04 -3.12 -2.57 -61.719843 0 6 +1.0000
iter: 17 21:24:15 -3.63 -2.44 -61.717633 0 4 +1.0000
iter: 18 21:24:26 -2.50 -2.50 -61.709785 0 6 +1.0000
iter: 19 21:24:36 -2.91 -2.76 -61.714070 0 5 +1.0000
iter: 20 21:24:47 -3.56 -2.66 -61.714624 0 5 +1.0000
iter: 21 21:24:58 -3.49 -2.66 -61.713278 0 5 +1.0000
iter: 22 21:25:16 -3.90 -2.83 -61.713618 0 4 +1.0000
iter: 23 21:25:40 -3.80 -2.89 -61.713906 0 6 +1.0000
iter: 24 21:25:51 -4.09 -2.92 -61.713869 0 5 +1.0000
iter: 25 21:26:02 -4.60 -3.05 -61.713980 0 4 +1.0000
iter: 26 21:26:23 -4.90 -2.99 -61.713939 0 4 +1.0000
iter: 27 21:26:33 -4.25 -3.02 -61.713690 0 4 +1.0000
iter: 28 21:26:44 -4.59 -3.14 -61.713645 0 4 +1.0000
iter: 29 21:26:55 -4.37 -3.18 -61.713604 0 4 +1.0000
iter: 30 21:27:05 -4.30 -3.17 -61.713612 0 4 +1.0000
iter: 31 21:27:16 -4.19 -3.29 -61.713582 0 5 +1.0000
iter: 32 21:27:34 -4.37 -3.42 -61.713595 0 4 +1.0000
iter: 33 21:27:45 -4.58 -3.53 -61.713648 0 3 +1.0000
iter: 34 21:27:55 -5.09 -3.47 -61.713656 0 3 +1.0000
iter: 35 21:28:06 -5.38 -3.50 -61.713685 0 4 +1.0000
iter: 36 21:28:43 -5.28 -3.51 -61.713710 0 4 +1.0000
iter: 37 21:29:04 -5.21 -3.51 -61.713641 0 3 +1.0000
iter: 38 21:29:14 -4.92 -3.45 -61.713662 0 4 +1.0000
iter: 39 21:29:24 -5.42 -3.55 -61.713604 0 2 +1.0000
iter: 40 21:29:35 -4.61 -3.56 -61.713709 0 4 +1.0000
iter: 41 21:29:46 -4.99 -3.42 -61.713754 0 4 +1.0000
iter: 42 21:29:56 -4.42 -3.37 -61.713860 0 4 +1.0000
iter: 43 21:30:07 -4.41 -3.20 -61.713651 0 4 +1.0000
iter: 44 21:30:18 -4.91 -3.39 -61.713761 0 3 +1.0000
iter: 45 21:30:39 -4.79 -3.50 -61.713679 0 3 +1.0000
iter: 46 21:30:49 -4.96 -3.61 -61.713599 0 3 +1.0000
iter: 47 21:30:53 -5.16 -3.60 -61.713673 0 3 +1.0000
iter: 48 21:31:04 -5.66 -3.60 -61.713738 0 2 +1.0000
iter: 49 21:31:15 -5.18 -3.61 -61.713696 0 3 +1.0000
iter: 50 21:31:25 -5.49 -3.77 -61.713631 0 2 +1.0000
iter: 51 21:31:36 -5.43 -3.80 -61.713628 0 3 +1.0000
iter: 52 21:31:47 -6.05 -3.73 -61.713704 0 2 +1.0000
iter: 53 21:31:51 -5.82 -3.75 -61.713669 0 3 +1.0000
iter: 54 21:31:54 -4.27 -3.67 -61.713696 0 4 +1.0000
iter: 55 21:32:05 -4.72 -3.54 -61.713664 0 4 +1.0000
iter: 56 21:32:16 -5.32 -3.94 -61.713684 0 2 +1.0000
iter: 57 21:32:20 -5.69 -3.93 -61.713637 0 2 +1.0000
iter: 58 21:32:30 -5.88 -3.83 -61.713709 0 2 +1.0000
iter: 59 21:32:41 -5.62 -3.80 -61.713695 0 3 +1.0000
iter: 60 21:32:45 -5.90 -4.07 -61.713724 0 2 +1.0000
iter: 61 21:32:49 -6.23 -4.27 -61.713668 0 2 +1.0000
iter: 62 21:32:53 -6.92 -4.17 -61.713697 0 1 +1.0000
iter: 63 21:32:56 -7.34 -4.14 -61.713718 0 1 +1.0000
iter: 64 21:33:00 -6.41 -4.18 -61.713707 0 2 +1.0000
iter: 65 21:33:04 -6.87 -4.30 -61.713711 0 2 +1.0000
iter: 66 21:33:08 -7.35 -4.37 -61.713746 0 1 +1.0000
iter: 67 21:33:12 -7.03 -4.40 -61.713674 0 2 +1.0000
iter: 68 21:33:15 -7.55 -4.38 -61.713732 0 1 +1.0000
------------------------------------
Converged After 68 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.562359
Potential: -83.642922
External: +0.000000
XC: -59.045834
Entropy (-ST): -0.000000
Local: +1.412665
-------------------------
Free Energy: -61.713732
Zero Kelvin: -61.713732
Fermi Level: -11.79903
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.28423 1.00000 -36.77502 1.00000
1 -30.59419 1.00000 -30.45318 1.00000
2 -27.92107 1.00000 -27.87629 1.00000
3 -27.33996 1.00000 -27.08874 1.00000
4 -24.76220 1.00000 -24.63766 1.00000
5 -23.70916 1.00000 -23.56664 1.00000
6 -22.24094 1.00000 -22.12878 1.00000
7 -20.56230 1.00000 -20.49403 1.00000
8 -20.36693 1.00000 -20.24169 1.00000
9 -19.55819 1.00000 -19.00526 1.00000
10 -19.00516 1.00000 -18.98347 1.00000
11 -18.61091 1.00000 -18.47082 1.00000
12 -17.55291 1.00000 -17.36550 1.00000
13 -16.91207 1.00000 -16.85074 1.00000
14 -16.49761 1.00000 -16.43404 1.00000
15 -16.12198 1.00000 -15.24718 1.00000
16 -13.56723 1.00000 -13.36255 1.00000
17 -13.01472 1.00000 -10.58334 0.00000
18 -6.87660 0.00000 -6.39854 0.00000
19 -6.62556 0.00000 -6.23364 0.00000
20 -3.62030 0.00000 -3.48753 0.00000
21 -3.06031 0.00000 -2.79535 0.00000
22 -2.43546 0.00000 -2.25382 0.00000
23 -2.14449 0.00000 -2.04407 0.00000
24 -1.50165 0.00000 -1.35288 0.00000
25 -1.26714 0.00000 -1.19913 0.00000
26 -1.22456 0.00000 -1.09370 0.00000
27 -0.55171 0.00000 -0.48051 0.00000
28 -0.18139 0.00000 -0.06436 0.00000
29 -0.12180 0.00000 -0.02746 0.00000
30 -0.00415 0.00000 0.08985 0.00000
31 0.39781 0.00000 0.52120 0.00000
32 0.64556 0.00000 0.74441 0.00000
33 0.70138 0.00000 0.79271 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.473, 5.785, 4.508): 6.062 -5.499
1 ( 1.973, 3.686, 4.474): 4.919 -4.605
2 ( 5.065, 5.591, 4.371): 4.852 -4.620
3 ( 4.802, 2.959, 4.117): 3.517 -3.005
4 ( 5.033, 3.171, 4.506): 5.035 -4.834
5 ( 5.106, 4.382, 4.376): 5.198 -5.031
6 ( 4.054, 4.899, 4.443): 5.043 -4.883
7 ( 2.973, 3.017, 4.506): 5.265 -5.067
8 ( 2.860, 5.368, 4.204): 6.096 -5.781
9 ( 2.960, 1.840, 4.420): 4.934 -4.548
10 ( 6.127, 3.738, 4.412): 4.929 -4.586
11 ( 5.096, 1.993, 4.445): 4.962 -4.620
12 ( 2.621, 6.103, 3.913): 6.063 -5.571
13 ( 3.055, 4.190, 4.421): 5.188 -5.041
14 ( 4.031, 2.496, 4.436): 5.095 -4.879
15 ( 2.221, 5.571, 4.086): 6.213 -5.673
16 ( 4.366, 4.724, 4.063): 3.481 -3.005
17 ( 3.016, 3.368, 4.227): 3.369 -2.856
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.156, 5.640, 4.224): 6.232 -5.700
1 ( 5.068, 5.596, 4.364): 4.858 -4.628
2 ( 1.964, 3.684, 4.464): 4.935 -4.624
3 ( 5.052, 3.180, 4.348): 5.148 -4.976
4 ( 4.013, 2.495, 4.413): 5.116 -4.907
5 ( 2.982, 3.004, 4.496): 5.256 -5.058
6 ( 3.061, 4.190, 4.417): 5.204 -5.059
7 ( 4.043, 4.905, 4.271): 5.159 -5.032
8 ( 2.802, 5.309, 4.061): 5.803 -5.427
9 ( 6.127, 3.740, 4.412): 4.929 -4.587
10 ( 5.110, 4.374, 4.302): 5.205 -5.046
11 ( 5.107, 1.979, 4.423): 4.990 -4.654
12 ( 2.619, 6.125, 3.939): 6.077 -5.590
13 ( 2.961, 1.844, 4.429): 4.926 -4.538
14 ( 4.986, 4.230, 4.391): 3.257 -2.759
15 ( 2.768, 5.552, 4.501): 5.190 -4.592
16 ( 3.225, 2.942, 4.246): 3.332 -2.829
--------------------------------------------------
Total SIC energy : 11.72901
Stabilizing potential: 0.00000
Center of Charge: [ 3.96301003 4.16386039 4.21010544]
Total Magnetic Moment: 1.000000
Spin contamination: 0.157238 electrons
Local Magnetic Moments:
0 -0.0812282504049
1 0.342064889885
2 -0.0317803655434
3 0.121653295612
4 0.150881016453
5 0.15499830057
6 0.00229513337674
7 -0.00935500541261
8 0.000386422833148
9 -0.00363937789179
10 -0.00492040699013
11 0.00327693344033
12 0.355367414073
Forces in eV/Ang:
0 C 0.02860 0.64330 0.02845
1 C 0.17341 -0.17499 0.07958
2 C -0.44581 0.23517 -0.16879
3 C -0.50213 -0.16828 0.16813
4 C -0.46829 0.39694 0.17698
5 C 0.12378 -0.00552 0.02903
6 H 0.56523 0.06639 -0.00914
7 H 0.44923 -0.44376 -0.05356
8 H -0.58308 0.05972 -0.09085
9 H -0.16667 -0.31432 -0.35232
10 H 0.23556 -0.43934 0.03954
11 H 0.34019 0.49854 0.45477
12 O 1.10641 0.09298 -0.98380
Positions:
0 C 3.3221 2.4265 4.4024
1 C 4.7273 2.5544 4.3725
2 C 5.4354 3.7707 4.3595
3 C 4.7603 4.9606 4.2928
4 C 3.3563 4.8028 4.3006
5 C 2.6610 3.5878 4.4335
6 H 2.7517 1.5148 4.4262
7 H 5.3124 1.6757 4.4488
8 H 6.5095 3.7251 4.4416
9 H 5.2374 5.9276 4.4116
10 H 1.6022 3.7386 4.4694
11 H 2.7379 6.4689 3.6484
12 O 2.4504 5.7155 4.1769
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:33:59 +0.86 -59.886626 0 14 +1.0000
iter: 2 21:34:10 -0.45 -1.45 -62.371056 0 5 +1.0000
iter: 3 21:34:21 -1.39 -1.42 -62.682488 0 6 +1.0000
iter: 4 21:34:39 -0.42 -1.34 -61.439464 0 9 +1.0000
iter: 5 21:34:50 -0.95 -2.10 -61.731586 0 7 +1.0000
iter: 6 21:35:01 -1.30 -1.97 -61.867356 0 6 +1.0000
iter: 7 21:35:12 -1.90 -1.71 -61.838550 0 6 +1.0000
iter: 8 21:35:23 -2.39 -1.82 -61.824264 0 7 +1.0000
iter: 9 21:35:34 -2.00 -1.91 -61.776869 0 6 +1.0000
iter: 10 21:35:45 -2.54 -2.25 -61.782532 0 4 +1.0000
iter: 11 21:35:55 -1.75 -2.39 -61.775902 0 7 +1.0000
iter: 12 21:36:06 -2.33 -2.20 -61.777335 0 6 +1.0000
iter: 13 21:36:17 -3.12 -2.70 -61.780597 0 5 +1.0000
iter: 14 21:36:35 -3.57 -2.67 -61.781116 0 4 +1.0000
iter: 15 21:36:46 -2.87 -2.64 -61.779152 0 6 +1.0000
iter: 16 21:36:57 -3.51 -2.73 -61.780680 0 4 +1.0000
iter: 17 21:37:15 -2.92 -2.66 -61.780061 0 5 +1.0000
iter: 18 21:37:26 -3.60 -2.70 -61.781464 0 4 +1.0000
iter: 19 21:37:43 -2.66 -2.71 -61.780064 0 5 +1.0000
iter: 20 21:37:54 -3.25 -2.49 -61.781774 0 4 +1.0000
iter: 21 21:38:05 -2.84 -2.48 -61.779279 0 5 +1.0000
iter: 22 21:38:16 -2.93 -2.76 -61.782782 0 5 +1.0000
iter: 23 21:38:27 -2.88 -2.58 -61.778319 0 6 +1.0000
iter: 24 21:38:38 -3.19 -2.87 -61.778564 0 4 +1.0000
iter: 25 21:38:49 -3.32 -2.99 -61.779710 0 6 +1.0000
iter: 26 21:38:59 -2.87 -2.96 -61.778730 0 5 +1.0000
iter: 27 21:39:10 -2.96 -2.89 -61.781306 0 4 +1.0000
iter: 28 21:39:21 -3.12 -2.64 -61.779246 0 5 +1.0000
iter: 29 21:39:32 -3.75 -2.90 -61.779451 0 4 +1.0000
iter: 30 21:39:57 -4.23 -3.01 -61.779663 0 4 +1.0000
iter: 31 21:40:08 -4.72 -3.00 -61.779791 0 3 +1.0000
iter: 32 21:40:39 -3.82 -2.98 -61.779192 0 4 +1.0000
iter: 33 21:40:50 -4.35 -3.23 -61.779328 0 2 +1.0000
iter: 34 21:41:01 -4.63 -3.25 -61.779422 0 3 +1.0000
iter: 35 21:41:21 -4.37 -3.28 -61.779455 0 3 +1.0000
iter: 36 21:41:39 -4.39 -3.27 -61.779432 0 4 +1.0000
iter: 37 21:41:56 -4.62 -3.31 -61.779434 0 4 +1.0000
iter: 38 21:42:13 -4.63 -3.35 -61.779321 0 3 +1.0000
iter: 39 21:42:31 -4.91 -3.48 -61.779370 0 2 +1.0000
iter: 40 21:42:42 -5.41 -3.48 -61.779410 0 3 +1.0000
iter: 41 21:42:52 -5.74 -3.46 -61.779429 0 2 +1.0000
iter: 42 21:43:35 -5.81 -3.45 -61.779489 0 1 +1.0000
iter: 43 21:43:59 -5.18 -3.44 -61.779416 0 3 +1.0000
iter: 44 21:44:10 -5.85 -3.44 -61.779422 0 3 +1.0000
iter: 45 21:44:21 -6.14 -3.43 -61.779443 0 2 +1.0000
iter: 46 21:44:31 -6.32 -3.42 -61.779446 0 2 +1.0000
iter: 47 21:44:42 -5.70 -3.43 -61.779408 0 3 +1.0000
iter: 48 21:44:53 -5.79 -3.45 -61.779421 0 2 +1.0000
iter: 49 21:45:04 -5.37 -3.45 -61.779460 0 3 +1.0000
iter: 50 21:45:39 -5.87 -3.42 -61.779406 0 3 +1.0000
iter: 51 21:45:49 -5.54 -3.44 -61.779394 0 3 +1.0000
iter: 52 21:46:00 -4.50 -3.51 -61.779433 0 4 +1.0000
iter: 53 21:46:35 -4.63 -3.43 -61.779388 0 4 +1.0000
iter: 54 21:46:46 -5.26 -3.78 -61.779421 0 2 +1.0000
iter: 55 21:46:57 -4.89 -3.75 -61.779413 0 3 +1.0000
iter: 56 21:47:08 -4.80 -3.59 -61.779447 0 3 +1.0000
iter: 57 21:47:19 -4.96 -3.46 -61.779476 0 2 +1.0000
iter: 58 21:47:29 -5.20 -3.38 -61.779515 0 3 +1.0000
iter: 59 21:47:58 -5.22 -3.39 -61.779439 0 3 +1.0000
iter: 60 21:48:16 -3.96 -3.48 -61.779371 0 2 +1.0000
iter: 61 21:48:26 -4.93 -3.48 -61.779459 0 2 +1.0000
iter: 62 21:48:37 -4.47 -3.45 -61.779444 0 4 +1.0000
iter: 63 21:48:55 -4.41 -3.47 -61.779615 0 2 +1.0000
iter: 64 21:49:20 -3.27 -3.43 -61.779877 0 3 +1.0000
iter: 65 21:50:13 -3.06 -3.38 -61.780900 0 3 +1.0000
iter: 66 21:50:23 -3.78 -3.33 -61.781398 0 3 +1.0000
iter: 67 21:50:34 -4.16 -3.24 -61.781515 0 4 +1.0000
iter: 68 21:50:45 -4.59 -3.15 -61.781622 0 3 +1.0000
iter: 69 21:51:03 -4.47 -3.20 -61.781749 0 3 +1.0000
iter: 70 21:51:28 -4.52 -3.18 -61.781724 0 4 +1.0000
iter: 71 21:51:38 -4.47 -3.19 -61.781879 0 4 +1.0000
iter: 72 21:52:10 -4.35 -3.05 -61.781750 0 5 +1.0000
iter: 73 21:52:21 -4.11 -3.15 -61.781602 0 4 +1.0000
iter: 74 21:52:32 -4.61 -3.20 -61.781686 0 3 +1.0000
iter: 75 21:52:42 -4.77 -3.20 -61.781702 0 4 +1.0000
iter: 76 21:52:53 -4.59 -3.18 -61.781761 0 4 +1.0000
iter: 77 21:53:46 -4.69 -3.19 -61.781741 0 4 +1.0000
iter: 78 21:53:57 -5.30 -3.20 -61.781688 0 3 +1.0000
iter: 79 21:54:00 -5.16 -3.21 -61.781701 0 4 +1.0000
iter: 80 21:54:11 -4.39 -3.28 -61.781710 0 5 +1.0000
iter: 81 21:54:22 -4.81 -3.55 -61.781718 0 4 +1.0000
iter: 82 21:54:33 -5.41 -3.70 -61.781693 0 3 +1.0000
iter: 83 21:54:43 -5.43 -3.69 -61.781645 0 3 +1.0000
iter: 84 21:54:47 -5.98 -3.71 -61.781707 0 1 +1.0000
iter: 85 21:54:57 -5.59 -3.71 -61.781759 0 3 +1.0000
iter: 86 21:55:01 -6.12 -3.71 -61.781770 0 2 +1.0000
iter: 87 21:55:05 -5.39 -3.74 -61.781722 0 3 +1.0000
iter: 88 21:55:09 -5.81 -4.01 -61.781774 0 2 +1.0000
iter: 89 21:55:19 -6.21 -4.02 -61.781682 0 2 +1.0000
iter: 90 21:55:29 -6.68 -4.02 -61.781754 0 1 +1.0000
iter: 91 21:55:33 -6.85 -4.02 -61.781765 0 1 +1.0000
iter: 92 21:55:37 -6.59 -3.99 -61.781739 0 2 +1.0000
iter: 93 21:55:41 -7.04 -4.03 -61.781702 0 2 +1.0000
iter: 94 21:55:45 -7.13 -4.01 -61.781678 0 1 +1.0000
iter: 95 21:55:48 -7.00 -3.99 -61.781682 0 2 +1.0000
iter: 96 21:55:59 -7.02 -3.96 -61.781776 0 2 +1.0000
iter: 97 21:56:02 -6.62 -3.98 -61.781665 0 2 +1.0000
iter: 98 21:56:06 -5.95 -3.92 -61.781690 0 3 +1.0000
iter: 99 21:56:10 -6.08 -4.23 -61.781705 0 2 +1.0000
iter: 100 21:56:14 -6.34 -4.44 -61.781741 0 2 +1.0000
iter: 101 21:56:18 -6.96 -4.47 -61.781704 0 1 +1.0000
iter: 102 21:56:21 -7.61 -4.47 -61.781729 0 1 +1.0000
------------------------------------
Converged After 102 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.177606
Potential: -82.643811
External: +0.000000
XC: -58.726649
Entropy (-ST): -0.000000
Local: +1.411125
-------------------------
Free Energy: -61.781729
Zero Kelvin: -61.781729
Fermi Level: -11.73995
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.37810 1.00000 -36.85135 1.00000
1 -30.57375 1.00000 -30.40977 1.00000
2 -27.90016 1.00000 -27.83035 1.00000
3 -27.35089 1.00000 -27.08181 1.00000
4 -24.79354 1.00000 -24.64665 1.00000
5 -23.70203 1.00000 -23.52775 1.00000
6 -22.24112 1.00000 -22.10632 1.00000
7 -20.57477 1.00000 -20.49430 1.00000
8 -20.36143 1.00000 -20.23349 1.00000
9 -19.49798 1.00000 -18.96876 1.00000
10 -18.98428 1.00000 -18.95850 1.00000
11 -18.59134 1.00000 -18.47481 1.00000
12 -17.67564 1.00000 -17.48178 1.00000
13 -16.91836 1.00000 -16.85739 1.00000
14 -16.51196 1.00000 -16.43707 1.00000
15 -16.06753 1.00000 -15.22796 1.00000
16 -13.47331 1.00000 -13.32697 1.00000
17 -12.92159 1.00000 -10.55830 0.00000
18 -6.86139 0.00000 -6.39746 0.00000
19 -6.62062 0.00000 -6.21839 0.00000
20 -3.60434 0.00000 -3.47243 0.00000
21 -3.06541 0.00000 -2.80607 0.00000
22 -2.40540 0.00000 -2.21795 0.00000
23 -2.15962 0.00000 -2.06666 0.00000
24 -1.52049 0.00000 -1.36360 0.00000
25 -1.26924 0.00000 -1.19207 0.00000
26 -1.23108 0.00000 -1.11517 0.00000
27 -0.53738 0.00000 -0.46767 0.00000
28 -0.19400 0.00000 -0.07259 0.00000
29 -0.14372 0.00000 -0.04750 0.00000
30 -0.01128 0.00000 0.08693 0.00000
31 0.42219 0.00000 0.54083 0.00000
32 0.60503 0.00000 0.70141 0.00000
33 0.67165 0.00000 0.76673 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.447, 5.772, 4.475): 6.046 -5.480
1 ( 1.981, 3.681, 4.477): 4.920 -4.609
2 ( 5.059, 5.595, 4.353): 4.852 -4.623
3 ( 4.780, 2.919, 4.110): 3.525 -3.013
4 ( 5.036, 3.168, 4.495): 5.033 -4.832
5 ( 5.100, 4.378, 4.335): 5.204 -5.046
6 ( 4.035, 4.911, 4.319): 5.142 -5.012
7 ( 2.981, 3.013, 4.505): 5.258 -5.061
8 ( 2.851, 5.368, 4.186): 6.109 -5.794
9 ( 2.967, 1.832, 4.416): 4.926 -4.536
10 ( 6.127, 3.742, 4.407): 4.924 -4.581
11 ( 5.109, 1.990, 4.445): 4.949 -4.605
12 ( 2.631, 6.110, 3.903): 6.063 -5.570
13 ( 3.055, 4.190, 4.420): 5.182 -5.036
14 ( 4.039, 2.489, 4.436): 5.085 -4.867
15 ( 2.221, 5.570, 4.035): 6.205 -5.664
16 ( 4.435, 4.711, 4.219): 3.333 -2.817
17 ( 3.002, 3.401, 4.224): 3.390 -2.879
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.145, 5.644, 4.185): 6.235 -5.701
1 ( 5.062, 5.599, 4.354): 4.855 -4.626
2 ( 1.971, 3.679, 4.464): 4.938 -4.629
3 ( 5.056, 3.178, 4.343): 5.145 -4.972
4 ( 4.021, 2.487, 4.409): 5.111 -4.900
5 ( 2.991, 3.000, 4.495): 5.249 -5.051
6 ( 3.060, 4.192, 4.414): 5.201 -5.057
7 ( 4.035, 4.911, 4.268): 5.155 -5.028
8 ( 2.791, 5.307, 4.027): 5.774 -5.388
9 ( 6.127, 3.743, 4.407): 4.924 -4.581
10 ( 5.104, 4.376, 4.306): 5.202 -5.045
11 ( 5.120, 1.975, 4.420): 4.981 -4.642
12 ( 2.628, 6.130, 3.926): 6.076 -5.588
13 ( 2.968, 1.836, 4.427): 4.917 -4.526
14 ( 4.983, 4.238, 4.348): 3.247 -2.747
15 ( 2.760, 5.538, 4.479): 5.216 -4.629
16 ( 3.232, 2.931, 4.241): 3.336 -2.833
--------------------------------------------------
Total SIC energy : 11.74365
Stabilizing potential: 0.00000
Center of Charge: [ 3.96933451 4.17937441 4.21759564]
Total Magnetic Moment: 1.000000
Spin contamination: 0.161834 electrons
Local Magnetic Moments:
0 -0.0881453653732
1 0.349324907727
2 -0.0316112984698
3 0.123082269929
4 0.139443877891
5 0.163253821699
6 0.00248828893643
7 -0.00968493114729
8 0.00032845637484
9 -0.00418094268989
10 -0.00506856547066
11 0.00137342903399
12 0.359396051559
Forces in eV/Ang:
0 C 0.13825 0.59175 0.05140
1 C 0.06090 -0.18286 0.06587
2 C -0.47333 0.26301 -0.12356
3 C -0.31041 -0.22032 0.22694
4 C -0.35915 0.09963 -0.01998
5 C 0.06855 0.07909 0.01899
6 H 0.60590 0.27487 -0.01002
7 H 0.34779 -0.29838 -0.05815
8 H -0.68756 0.14470 -0.12594
9 H -0.18103 -0.32546 -0.38387
10 H 0.11347 -0.47725 0.04113
11 H 0.18059 0.34017 0.50308
12 O 1.32674 0.24173 -0.92243
Positions:
0 C 3.3304 2.4233 4.4002
1 C 4.7371 2.5452 4.3689
2 C 5.4312 3.7740 4.3490
3 C 4.7511 4.9605 4.2825
4 C 3.3429 4.8122 4.2957
5 C 2.6681 3.5863 4.4332
6 H 2.7655 1.5035 4.4240
7 H 5.3317 1.6665 4.4465
8 H 6.5068 3.7260 4.4389
9 H 5.2315 5.9253 4.3990
10 H 1.6112 3.7299 4.4718
11 H 2.7711 6.4889 3.6583
12 O 2.4494 5.7253 4.1410
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:57:12 +0.88 -59.872793 0 14 +1.0000
iter: 2 21:57:26 -0.43 -1.45 -62.469546 0 5 +1.0000
iter: 3 21:57:41 -1.35 -1.42 -62.783321 0 6 +1.0000
iter: 4 21:58:03 -0.39 -1.35 -61.499306 0 9 +1.0000
iter: 5 21:58:17 -0.95 -2.09 -61.814833 0 7 +1.0000
iter: 6 21:58:31 -1.30 -1.97 -61.949003 0 6 +1.0000
iter: 7 21:58:45 -1.94 -1.72 -61.938823 0 5 +1.0000
iter: 8 21:58:59 -2.30 -1.79 -61.900038 0 7 +1.0000
iter: 9 21:59:13 -1.85 -1.93 -61.847265 0 6 +1.0000
iter: 10 21:59:27 -2.35 -2.35 -61.858472 0 4 +1.0000
iter: 11 21:59:42 -2.12 -2.51 -61.856841 0 6 +1.0000
iter: 12 21:59:56 -2.68 -2.35 -61.860257 0 6 +1.0000
iter: 13 22:00:10 -3.11 -2.57 -61.860580 0 5 +1.0000
iter: 14 22:00:33 -3.31 -2.64 -61.862730 0 5 +1.0000
iter: 15 22:00:47 -2.83 -2.51 -61.858609 0 6 +1.0000
iter: 16 22:01:01 -3.45 -2.68 -61.860345 0 4 +1.0000
iter: 17 22:01:24 -2.74 -2.62 -61.861091 0 5 +1.0000
iter: 18 22:01:38 -2.53 -2.51 -61.858715 0 6 +1.0000
iter: 19 22:01:52 -2.60 -2.50 -61.864061 0 5 +1.0000
iter: 20 22:02:06 -2.64 -2.29 -61.857807 0 6 +1.0000
iter: 21 22:02:20 -2.85 -2.66 -61.857945 0 5 +1.0000
iter: 22 22:02:34 -3.38 -2.95 -61.858991 0 6 +1.0000
iter: 23 22:02:48 -4.23 -3.10 -61.859250 0 3 +1.0000
iter: 24 22:03:40 -4.34 -3.03 -61.859159 0 4 +1.0000
iter: 25 22:03:54 -4.61 -3.09 -61.859161 0 4 +1.0000
iter: 26 22:04:08 -5.03 -3.12 -61.859161 0 3 +1.0000
iter: 27 22:04:22 -4.70 -3.12 -61.859056 0 4 +1.0000
iter: 28 22:04:36 -4.18 -3.20 -61.859008 0 4 +1.0000
iter: 29 22:04:50 -4.59 -3.20 -61.859087 0 4 +1.0000
iter: 30 22:05:04 -5.05 -3.20 -61.858983 0 2 +1.0000
iter: 31 22:05:18 -5.13 -3.19 -61.859133 0 3 +1.0000
iter: 32 22:05:59 -4.98 -3.21 -61.859102 0 4 +1.0000
iter: 33 22:06:04 -5.49 -3.24 -61.859074 0 3 +1.0000
iter: 34 22:06:09 -4.37 -3.25 -61.859051 0 5 +1.0000
iter: 35 22:06:23 -4.48 -3.28 -61.859050 0 4 +1.0000
iter: 36 22:06:37 -4.80 -3.50 -61.859091 0 3 +1.0000
iter: 37 22:06:51 -5.10 -3.48 -61.859085 0 2 +1.0000
iter: 38 22:07:05 -5.50 -3.44 -61.859038 0 1 +1.0000
iter: 39 22:07:19 -5.93 -3.42 -61.859047 0 2 +1.0000
iter: 40 22:07:24 -6.28 -3.41 -61.859067 0 2 +1.0000
iter: 41 22:07:37 -6.38 -3.41 -61.859090 0 3 +1.0000
iter: 42 22:07:50 -6.78 -3.41 -61.859120 0 2 +1.0000
iter: 43 22:07:55 -6.14 -3.41 -61.859096 0 3 +1.0000
iter: 44 22:08:00 -5.62 -3.40 -61.859073 0 3 +1.0000
iter: 45 22:08:05 -5.83 -3.41 -61.859084 0 3 +1.0000
iter: 46 22:08:10 -5.89 -3.43 -61.859043 0 3 +1.0000
iter: 47 22:08:15 -5.87 -3.44 -61.859042 0 3 +1.0000
iter: 48 22:08:20 -5.69 -3.45 -61.859078 0 4 +1.0000
iter: 49 22:08:24 -5.53 -3.47 -61.859054 0 3 +1.0000
iter: 50 22:08:38 -5.75 -3.46 -61.859114 0 2 +1.0000
iter: 51 22:08:52 -5.73 -3.47 -61.859083 0 3 +1.0000
iter: 52 22:08:57 -4.82 -3.52 -61.859037 0 4 +1.0000
iter: 53 22:09:11 -5.32 -3.67 -61.859074 0 3 +1.0000
iter: 54 22:09:25 -5.57 -3.80 -61.859065 0 3 +1.0000
iter: 55 22:09:29 -5.45 -3.88 -61.859063 0 3 +1.0000
iter: 56 22:09:43 -5.42 -3.82 -61.859060 0 4 +1.0000
iter: 57 22:09:57 -5.38 -3.72 -61.859048 0 4 +1.0000
iter: 58 22:10:02 -5.38 -3.88 -61.859070 0 3 +1.0000
iter: 59 22:10:16 -5.89 -3.71 -61.859052 0 3 +1.0000
iter: 60 22:10:29 -4.95 -3.86 -61.859044 0 3 +1.0000
iter: 61 22:10:43 -5.70 -3.99 -61.859046 0 3 +1.0000
iter: 62 22:10:48 -6.52 -4.15 -61.859035 0 2 +1.0000
iter: 63 22:10:53 -7.08 -4.17 -61.859030 0 1 +1.0000
iter: 64 22:10:58 -6.27 -4.18 -61.859059 0 3 +1.0000
iter: 65 22:11:03 -6.74 -4.35 -61.859033 0 2 +1.0000
iter: 66 22:11:08 -6.77 -4.32 -61.859137 0 1 +1.0000
iter: 67 22:11:13 -6.59 -4.25 -61.859015 0 2 +1.0000
iter: 68 22:11:18 -6.45 -4.30 -61.859056 0 3 +1.0000
iter: 69 22:11:23 -6.85 -4.24 -61.859039 0 2 +1.0000
iter: 70 22:11:27 -6.49 -4.43 -61.859031 0 2 +1.0000
iter: 71 22:11:32 -6.41 -4.59 -61.859016 0 2 +1.0000
iter: 72 22:11:37 -6.82 -4.52 -61.859050 0 2 +1.0000
iter: 73 22:11:42 -7.22 -4.64 -61.859055 0 2 +1.0000
iter: 74 22:11:47 -7.60 -4.80 -61.859066 0 1 +1.0000
------------------------------------
Converged After 74 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +77.436882
Potential: -82.130194
External: +0.000000
XC: -58.584245
Entropy (-ST): -0.000000
Local: +1.418491
-------------------------
Free Energy: -61.859066
Zero Kelvin: -61.859066
Fermi Level: -11.72410
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.49746 1.00000 -36.96128 1.00000
1 -30.53410 1.00000 -30.37324 1.00000
2 -27.84874 1.00000 -27.77975 1.00000
3 -27.36384 1.00000 -27.10156 1.00000
4 -24.81975 1.00000 -24.66599 1.00000
5 -23.68573 1.00000 -23.51594 1.00000
6 -22.25766 1.00000 -22.12437 1.00000
7 -20.58329 1.00000 -20.50630 1.00000
8 -20.36521 1.00000 -20.24417 1.00000
9 -19.48797 1.00000 -18.95634 1.00000
10 -18.93380 1.00000 -18.89300 1.00000
11 -18.57124 1.00000 -18.47540 1.00000
12 -17.78838 1.00000 -17.60643 1.00000
13 -16.95590 1.00000 -16.89728 1.00000
14 -16.44763 1.00000 -16.38863 1.00000
15 -16.05591 1.00000 -15.21788 1.00000
16 -13.45213 1.00000 -13.29515 1.00000
17 -12.90766 1.00000 -10.54055 0.00000
18 -6.85130 0.00000 -6.38327 0.00000
19 -6.60591 0.00000 -6.20559 0.00000
20 -3.56209 0.00000 -3.42540 0.00000
21 -3.06239 0.00000 -2.80518 0.00000
22 -2.34317 0.00000 -2.15980 0.00000
23 -2.14606 0.00000 -2.05623 0.00000
24 -1.53131 0.00000 -1.37018 0.00000
25 -1.28081 0.00000 -1.18946 0.00000
26 -1.21745 0.00000 -1.11987 0.00000
27 -0.51336 0.00000 -0.44654 0.00000
28 -0.20166 0.00000 -0.08728 0.00000
29 -0.14814 0.00000 -0.04410 0.00000
30 -0.00788 0.00000 0.10112 0.00000
31 0.45265 0.00000 0.56306 0.00000
32 0.59727 0.00000 0.68621 0.00000
33 0.66495 0.00000 0.76902 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.437, 5.772, 4.441): 6.035 -5.467
1 ( 1.987, 3.674, 4.478): 4.922 -4.613
2 ( 5.052, 5.594, 4.344): 4.852 -4.623
3 ( 4.772, 2.898, 4.103): 3.525 -3.014
4 ( 5.040, 3.165, 4.487): 5.025 -4.823
5 ( 5.091, 4.378, 4.330): 5.203 -5.046
6 ( 4.024, 4.917, 4.318): 5.133 -5.003
7 ( 2.991, 3.013, 4.505): 5.249 -5.052
8 ( 2.845, 5.376, 4.161): 6.121 -5.806
9 ( 2.977, 1.827, 4.414): 4.918 -4.526
10 ( 6.124, 3.746, 4.399): 4.918 -4.576
11 ( 5.123, 1.982, 4.443): 4.936 -4.587
12 ( 2.644, 6.125, 3.888): 6.084 -5.591
13 ( 3.049, 4.196, 4.422): 5.179 -5.032
14 ( 4.049, 2.482, 4.435): 5.082 -4.861
15 ( 2.227, 5.584, 3.989): 6.196 -5.651
16 ( 4.449, 4.710, 4.195): 3.337 -2.825
17 ( 2.999, 3.415, 4.220): 3.399 -2.889
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.143, 5.662, 4.146): 6.237 -5.701
1 ( 5.055, 5.598, 4.343): 4.856 -4.627
2 ( 1.977, 3.672, 4.465): 4.940 -4.634
3 ( 5.059, 3.175, 4.339): 5.137 -4.964
4 ( 4.030, 2.479, 4.406): 5.110 -4.897
5 ( 3.001, 3.000, 4.496): 5.239 -5.042
6 ( 3.054, 4.198, 4.410): 5.201 -5.057
7 ( 4.025, 4.916, 4.265): 5.150 -5.023
8 ( 2.785, 5.315, 3.995): 5.764 -5.372
9 ( 6.124, 3.747, 4.400): 4.919 -4.577
10 ( 5.095, 4.376, 4.309): 5.204 -5.049
11 ( 5.135, 1.967, 4.417): 4.969 -4.626
12 ( 2.642, 6.142, 3.909): 6.094 -5.604
13 ( 2.978, 1.831, 4.425): 4.909 -4.516
14 ( 4.983, 4.239, 4.311): 3.247 -2.747
15 ( 2.755, 5.539, 4.455): 5.239 -4.660
16 ( 3.237, 2.927, 4.239): 3.338 -2.835
--------------------------------------------------
Total SIC energy : 11.75528
Stabilizing potential: 0.00000
Center of Charge: [ 3.97485682 4.18554982 4.22733737]
Total Magnetic Moment: 1.000000
Spin contamination: 0.167532 electrons
Local Magnetic Moments:
0 -0.0914839548718
1 0.354392446627
2 -0.0351404633987
3 0.126174914219
4 0.133465358022
5 0.168461685514
6 0.0025880225107
7 -0.0100381194089
8 0.00040805704425
9 -0.00424663394091
10 -0.00513463924093
11 2.09672330884e-05
12 0.36053235969
Forces in eV/Ang:
0 C 0.19036 0.50011 0.08142
1 C -0.00040 0.00030 0.06489
2 C -0.37212 0.03781 -0.03414
3 C -0.25613 -0.18126 0.24838
4 C 0.07500 -0.22616 -0.17429
5 C -0.02800 0.12889 -0.00452
6 H 0.59662 0.47164 -0.00601
7 H 0.21617 -0.10656 -0.06184
8 H -0.75165 0.23383 -0.16626
9 H -0.15787 -0.29827 -0.38125
10 H -0.01985 -0.49972 0.03300
11 H 0.19872 0.48616 0.31719
12 O 1.16595 -0.05170 -0.62106
Positions:
0 C 3.3386 2.4214 4.3983
1 C 4.7451 2.5400 4.3652
2 C 5.4276 3.7764 4.3396
3 C 4.7441 4.9601 4.2728
4 C 3.3364 4.8154 4.2876
5 C 2.6744 3.5836 4.4325
6 H 2.7789 1.4967 4.4219
7 H 5.3486 1.6614 4.4444
8 H 6.5016 3.7286 4.4356
9 H 5.2262 5.9237 4.3866
10 H 1.6185 3.7212 4.4741
11 H 2.8043 6.5090 3.6679
12 O 2.4492 5.7246 4.1073
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 22:12:29 +0.80 -60.256044 0 14 +1.0000
iter: 2 22:12:42 -0.53 -1.48 -62.447082 0 5 +1.0000
iter: 3 22:12:54 -1.41 -1.45 -62.749856 0 6 +1.0000
iter: 4 22:13:14 -0.48 -1.37 -61.621804 0 8 +1.0000
iter: 5 22:13:27 -1.01 -2.10 -61.865603 0 7 +1.0000
iter: 6 22:13:39 -1.35 -2.05 -61.977154 0 6 +1.0000
iter: 7 22:13:52 -2.03 -1.78 -61.999944 0 4 +1.0000
iter: 8 22:14:12 -2.51 -1.80 -61.995724 0 6 +1.0000
iter: 9 22:14:24 -1.59 -1.82 -61.891606 0 6 +1.0000
iter: 10 22:14:37 -2.37 -2.32 -61.915620 0 4 +1.0000
iter: 11 22:14:49 -1.82 -2.41 -61.909415 0 6 +1.0000
iter: 12 22:15:02 -2.53 -2.27 -61.917055 0 5 +1.0000
iter: 13 22:15:14 -2.81 -2.44 -61.920378 0 6 +1.0000
iter: 14 22:15:34 -3.16 -2.37 -61.919453 0 4 +1.0000
iter: 15 22:15:54 -2.80 -2.42 -61.914546 0 5 +1.0000
iter: 16 22:16:07 -3.31 -2.65 -61.915510 0 5 +1.0000
iter: 17 22:16:26 -3.72 -2.65 -61.915436 0 4 +1.0000
iter: 18 22:16:46 -3.47 -2.66 -61.914374 0 5 +1.0000
iter: 19 22:16:59 -3.65 -2.75 -61.914563 0 5 +1.0000
iter: 20 22:17:11 -3.78 -2.83 -61.914660 0 4 +1.0000
iter: 21 22:17:23 -3.95 -2.81 -61.914787 0 4 +1.0000
iter: 22 22:17:35 -4.13 -2.84 -61.914816 0 4 +1.0000
iter: 23 22:18:04 -4.08 -2.84 -61.914770 0 5 +1.0000
iter: 24 22:18:27 -4.55 -2.86 -61.914739 0 4 +1.0000
iter: 25 22:18:39 -4.38 -2.92 -61.914685 0 4 +1.0000
iter: 26 22:18:51 -4.30 -2.96 -61.914735 0 5 +1.0000
iter: 27 22:19:03 -4.45 -2.97 -61.914776 0 4 +1.0000
iter: 28 22:19:26 -4.74 -2.99 -61.914797 0 3 +1.0000
iter: 29 22:19:38 -3.07 -3.00 -61.914853 0 5 +1.0000
iter: 30 22:19:51 -3.33 -2.77 -61.914215 0 5 +1.0000
iter: 31 22:20:03 -3.83 -3.17 -61.914442 0 4 +1.0000
iter: 32 22:20:15 -4.30 -3.31 -61.914539 0 3 +1.0000
iter: 33 22:20:28 -4.97 -3.31 -61.914505 0 3 +1.0000
iter: 34 22:20:40 -5.57 -3.31 -61.914533 0 2 +1.0000
iter: 35 22:20:52 -5.90 -3.32 -61.914596 0 2 +1.0000
iter: 36 22:21:14 -5.34 -3.32 -61.914543 0 3 +1.0000
iter: 37 22:21:27 -5.82 -3.30 -61.914647 0 2 +1.0000
iter: 38 22:21:38 -5.18 -3.30 -61.914532 0 3 +1.0000
iter: 39 22:21:50 -5.24 -3.28 -61.914596 0 3 +1.0000
iter: 40 22:22:01 -4.57 -3.32 -61.914574 0 4 +1.0000
iter: 41 22:22:14 -4.80 -3.40 -61.914537 0 4 +1.0000
iter: 42 22:22:26 -5.28 -3.66 -61.914549 0 3 +1.0000
iter: 43 22:22:38 -5.53 -3.73 -61.914569 0 3 +1.0000
iter: 44 22:22:42 -5.90 -3.77 -61.914578 0 3 +1.0000
iter: 45 22:22:54 -6.53 -3.83 -61.914570 0 2 +1.0000
iter: 46 22:22:58 -5.63 -3.81 -61.914568 0 3 +1.0000
iter: 47 22:23:10 -5.87 -3.86 -61.914562 0 3 +1.0000
iter: 48 22:23:14 -6.05 -3.89 -61.914617 0 2 +1.0000
iter: 49 22:23:19 -6.75 -3.97 -61.914583 0 2 +1.0000
iter: 50 22:23:23 -5.55 -3.95 -61.914548 0 3 +1.0000
iter: 51 22:23:35 -6.23 -3.95 -61.914573 0 2 +1.0000
iter: 52 22:23:40 -6.51 -3.97 -61.914553 0 2 +1.0000
iter: 53 22:23:44 -6.43 -3.96 -61.914657 0 2 +1.0000
iter: 54 22:23:48 -5.74 -3.96 -61.914547 0 3 +1.0000
iter: 55 22:24:00 -6.29 -3.86 -61.914578 0 2 +1.0000
iter: 56 22:24:04 -5.11 -3.95 -61.914598 0 3 +1.0000
iter: 57 22:24:16 -5.77 -4.19 -61.914545 0 3 +1.0000
iter: 58 22:24:20 -6.40 -4.32 -61.914570 0 2 +1.0000
iter: 59 22:24:24 -6.78 -4.36 -61.914612 0 2 +1.0000
iter: 60 22:24:29 -6.23 -4.39 -61.914563 0 3 +1.0000
iter: 61 22:24:33 -6.13 -4.47 -61.914653 0 2 +1.0000
iter: 62 22:24:37 -6.69 -4.59 -61.914525 0 1 +1.0000
iter: 63 22:24:42 -6.77 -4.46 -61.914660 0 1 +1.0000
iter: 64 22:24:53 -6.99 -4.37 -61.914614 0 1 +1.0000
iter: 65 22:25:13 -7.13 -4.31 -61.914573 0 1 +1.0000
iter: 66 22:25:25 -7.29 -4.24 -61.914592 0 1 +1.0000
iter: 67 22:25:30 -7.60 -4.20 -61.914573 0 1 +1.0000
------------------------------------
Converged After 67 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +77.080554
Potential: -81.902093
External: +0.000000
XC: -58.514572
Entropy (-ST): -0.000000
Local: +1.421538
-------------------------
Free Energy: -61.914573
Zero Kelvin: -61.914573
Fermi Level: -11.70877
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.54081 1.00000 -36.99650 1.00000
1 -30.51626 1.00000 -30.35879 1.00000
2 -27.82305 1.00000 -27.75521 1.00000
3 -27.34955 1.00000 -27.09117 1.00000
4 -24.81026 1.00000 -24.66027 1.00000
5 -23.66922 1.00000 -23.50077 1.00000
6 -22.24661 1.00000 -22.11606 1.00000
7 -20.59686 1.00000 -20.52272 1.00000
8 -20.36168 1.00000 -20.24228 1.00000
9 -19.46690 1.00000 -18.93507 1.00000
10 -18.90978 1.00000 -18.85340 1.00000
11 -18.56111 1.00000 -18.47888 1.00000
12 -17.88296 1.00000 -17.71675 1.00000
13 -16.96939 1.00000 -16.91189 1.00000
14 -16.40825 1.00000 -16.36033 1.00000
15 -16.05610 1.00000 -15.21526 1.00000
16 -13.44732 1.00000 -13.27794 1.00000
17 -12.89692 1.00000 -10.52062 0.00000
18 -6.82950 0.00000 -6.36342 0.00000
19 -6.59050 0.00000 -6.18842 0.00000
20 -3.55314 0.00000 -3.41543 0.00000
21 -3.05940 0.00000 -2.81130 0.00000
22 -2.32250 0.00000 -2.12534 0.00000
23 -2.16171 0.00000 -2.08190 0.00000
24 -1.54086 0.00000 -1.37640 0.00000
25 -1.29334 0.00000 -1.19749 0.00000
26 -1.19892 0.00000 -1.10885 0.00000
27 -0.49227 0.00000 -0.42862 0.00000
28 -0.22902 0.00000 -0.12134 0.00000
29 -0.15701 0.00000 -0.04071 0.00000
30 0.00021 0.00000 0.11448 0.00000
31 0.47122 0.00000 0.57445 0.00000
32 0.58017 0.00000 0.66856 0.00000
33 0.67266 0.00000 0.77476 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.435, 5.763, 4.409): 6.018 -5.447
1 ( 1.993, 3.667, 4.479): 4.923 -4.617
2 ( 5.046, 5.593, 4.335): 4.850 -4.622
3 ( 4.770, 2.886, 4.095): 3.531 -3.021
4 ( 5.042, 3.163, 4.481): 5.022 -4.819
5 ( 5.084, 4.379, 4.327): 5.202 -5.045
6 ( 4.018, 4.919, 4.316): 5.132 -5.001
7 ( 3.000, 3.013, 4.505): 5.245 -5.048
8 ( 2.842, 5.375, 4.134): 6.133 -5.818
9 ( 2.987, 1.823, 4.412): 4.916 -4.523
10 ( 6.121, 3.751, 4.392): 4.920 -4.579
11 ( 5.135, 1.979, 4.441): 4.923 -4.571
12 ( 2.658, 6.131, 3.875): 6.068 -5.571
13 ( 3.047, 4.198, 4.420): 5.177 -5.029
14 ( 4.058, 2.477, 4.434): 5.082 -4.859
15 ( 2.228, 5.589, 3.949): 6.200 -5.655
16 ( 4.459, 4.708, 4.169): 3.347 -2.840
17 ( 3.000, 3.420, 4.216): 3.409 -2.900
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.143, 5.666, 4.105): 6.235 -5.699
1 ( 5.049, 5.598, 4.333): 4.855 -4.628
2 ( 1.983, 3.666, 4.466): 4.942 -4.638
3 ( 5.061, 3.174, 4.335): 5.136 -4.963
4 ( 4.038, 2.474, 4.403): 5.112 -4.898
5 ( 3.011, 2.999, 4.497): 5.235 -5.038
6 ( 3.052, 4.199, 4.404): 5.202 -5.058
7 ( 4.018, 4.918, 4.261): 5.153 -5.026
8 ( 2.787, 5.316, 3.965): 5.759 -5.365
9 ( 6.120, 3.751, 4.395): 4.920 -4.580
10 ( 5.087, 4.376, 4.312): 5.205 -5.050
11 ( 5.148, 1.963, 4.414): 4.958 -4.612
12 ( 2.655, 6.148, 3.896): 6.079 -5.587
13 ( 2.988, 1.827, 4.424): 4.907 -4.512
14 ( 4.983, 4.241, 4.278): 3.249 -2.750
15 ( 2.749, 5.531, 4.432): 5.255 -4.683
16 ( 3.243, 2.922, 4.236): 3.342 -2.838
--------------------------------------------------
Total SIC energy : 11.75257
Stabilizing potential: 0.00000
Center of Charge: [ 3.97980783 4.19829954 4.23524122]
Total Magnetic Moment: 1.000000
Spin contamination: 0.171170 electrons
Local Magnetic Moments:
0 -0.0939140106372
1 0.35717856677
2 -0.0372864385493
3 0.129153311882
4 0.127699593695
5 0.1722067161
6 0.00263735726385
7 -0.0102942275795
8 0.000444763966439
9 -0.00431131803868
10 -0.00518362479459
11 -0.0011131474617
12 0.362782457384
Forces in eV/Ang:
0 C 0.23753 0.38700 0.10086
1 C 0.03111 0.02113 0.04537
2 C -0.31172 -0.07642 0.03945
3 C -0.14197 -0.12746 0.28007
4 C 0.24065 -0.43315 -0.25063
5 C -0.09129 0.15163 -0.03737
6 H 0.57373 0.56121 0.00472
7 H 0.08461 0.06609 -0.07362
8 H -0.69839 0.28421 -0.19002
9 H -0.14183 -0.27348 -0.37483
10 H -0.10584 -0.51042 0.02716
11 H -0.01468 0.11487 0.43248
12 O 1.28575 0.32300 -0.64755
Positions:
0 C 3.3485 2.4238 4.3982
1 C 4.7550 2.5326 4.3633
2 C 5.4205 3.7768 4.3320
3 C 4.7345 4.9571 4.2673
4 C 3.3279 4.8225 4.2804
5 C 2.6797 3.5842 4.4319
6 H 2.7988 1.4930 4.4203
7 H 5.3669 1.6529 4.4412
8 H 6.4911 3.7331 4.4306
9 H 5.2191 5.9179 4.3705
10 H 1.6243 3.7063 4.4765
11 H 2.8348 6.5316 3.6789
12 O 2.4617 5.7374 4.0716
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 22:25:58 +0.94 -59.752385 0 14 +1.0000
iter: 2 22:26:11 -0.39 -1.46 -62.677226 0 5 +1.0000
iter: 3 22:26:23 -1.29 -1.42 -63.064602 0 7 +1.0000
iter: 4 22:26:44 -0.34 -1.34 -61.603632 0 9 +1.0000
iter: 5 22:26:56 -0.93 -2.09 -61.938165 0 7 +1.0000
iter: 6 22:27:09 -1.31 -2.03 -62.062312 0 6 +1.0000
iter: 7 22:27:21 -1.96 -1.78 -62.096236 0 2 +1.0000
iter: 8 22:27:41 -2.53 -1.77 -62.089631 0 6 +1.0000
iter: 9 22:28:02 -1.39 -1.79 -61.946625 0 7 +1.0000
iter: 10 22:28:14 -2.15 -2.38 -61.984487 0 3 +1.0000
iter: 11 22:28:26 -1.97 -2.49 -61.986813 0 6 +1.0000
iter: 12 22:28:39 -2.50 -2.28 -61.994050 0 5 +1.0000
iter: 13 22:28:51 -3.00 -2.31 -61.993404 0 6 +1.0000
iter: 14 22:29:03 -3.27 -2.36 -61.991295 0 5 +1.0000
iter: 15 22:29:24 -2.71 -2.48 -61.987861 0 6 +1.0000
iter: 16 22:29:36 -3.30 -2.75 -61.989659 0 4 +1.0000
iter: 17 22:29:48 -3.90 -2.75 -61.989654 0 4 +1.0000
iter: 18 22:30:30 -4.72 -2.77 -61.989728 0 3 +1.0000
iter: 19 22:31:08 -3.56 -2.78 -61.988736 0 6 +1.0000
iter: 20 22:31:20 -3.38 -3.05 -61.988918 0 5 +1.0000
iter: 21 22:31:33 -3.64 -3.08 -61.989516 0 4 +1.0000
iter: 22 22:31:45 -3.79 -2.93 -61.989202 0 5 +1.0000
iter: 23 22:31:57 -3.74 -3.01 -61.989968 0 5 +1.0000
iter: 24 22:32:09 -3.61 -2.88 -61.990717 0 4 +1.0000
iter: 25 22:32:22 -3.90 -2.74 -61.990110 0 4 +1.0000
iter: 26 22:32:50 -3.41 -2.80 -61.988666 0 4 +1.0000
iter: 27 22:33:02 -3.91 -3.18 -61.988972 0 3 +1.0000
iter: 28 22:33:15 -4.26 -3.39 -61.989034 0 4 +1.0000
iter: 29 22:33:43 -4.49 -3.56 -61.989110 0 3 +1.0000
iter: 30 22:33:55 -4.78 -3.57 -61.989046 0 3 +1.0000
iter: 31 22:34:07 -5.22 -3.70 -61.989095 0 3 +1.0000
iter: 32 22:34:19 -5.08 -3.70 -61.989152 0 3 +1.0000
iter: 33 22:34:23 -5.30 -3.80 -61.989085 0 3 +1.0000
iter: 34 22:34:28 -4.86 -3.80 -61.989135 0 3 +1.0000
iter: 35 22:34:39 -5.32 -3.56 -61.989165 0 3 +1.0000
iter: 36 22:34:44 -4.38 -3.68 -61.989110 0 4 +1.0000
iter: 37 22:34:56 -5.13 -3.78 -61.989088 0 3 +1.0000
iter: 38 22:35:00 -5.62 -3.96 -61.989101 0 3 +1.0000
iter: 39 22:35:12 -6.15 -4.04 -61.989126 0 2 +1.0000
iter: 40 22:35:16 -5.69 -4.07 -61.989107 0 3 +1.0000
iter: 41 22:35:28 -5.82 -3.99 -61.989097 0 2 +1.0000
iter: 42 22:35:33 -5.37 -3.88 -61.989157 0 3 +1.0000
iter: 43 22:35:37 -6.03 -4.17 -61.989100 0 2 +1.0000
iter: 44 22:35:41 -6.22 -4.22 -61.989048 0 2 +1.0000
iter: 45 22:35:46 -7.06 -4.17 -61.989112 0 1 +1.0000
iter: 46 22:35:50 -5.33 -4.20 -61.989156 0 3 +1.0000
iter: 47 22:35:54 -5.76 -3.99 -61.989096 0 3 +1.0000
iter: 48 22:35:59 -6.01 -4.26 -61.989093 0 2 +1.0000
iter: 49 22:36:03 -5.45 -4.18 -61.989089 0 3 +1.0000
iter: 50 22:36:07 -5.42 -4.02 -61.989161 0 3 +1.0000
iter: 51 22:36:12 -5.98 -4.46 -61.989149 0 2 +1.0000
iter: 52 22:36:16 -6.16 -4.34 -61.989051 0 2 +1.0000
iter: 53 22:36:20 -7.04 -4.52 -61.989138 0 1 +1.0000
iter: 54 22:36:25 -7.59 -4.50 -61.989116 0 1 +1.0000
------------------------------------
Converged After 54 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +77.931470
Potential: -82.577362
External: +0.000000
XC: -58.759825
Entropy (-ST): -0.000000
Local: +1.416599
-------------------------
Free Energy: -61.989116
Zero Kelvin: -61.989116
Fermi Level: -11.71120
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.64171 1.00000 -37.09024 1.00000
1 -30.51882 1.00000 -30.36320 1.00000
2 -27.79704 1.00000 -27.72847 1.00000
3 -27.38624 1.00000 -27.13271 1.00000
4 -24.85716 1.00000 -24.70124 1.00000
5 -23.68907 1.00000 -23.52513 1.00000
6 -22.29240 1.00000 -22.16625 1.00000
7 -20.63018 1.00000 -20.55679 1.00000
8 -20.37331 1.00000 -20.25881 1.00000
9 -19.46683 1.00000 -18.93777 1.00000
10 -18.88787 1.00000 -18.81112 1.00000
11 -18.55753 1.00000 -18.49672 1.00000
12 -17.95904 1.00000 -17.81828 1.00000
13 -17.01204 1.00000 -16.95499 1.00000
14 -16.35031 1.00000 -16.31025 1.00000
15 -16.06287 1.00000 -15.22649 1.00000
16 -13.43697 1.00000 -13.26001 1.00000
17 -12.90178 1.00000 -10.52061 0.00000
18 -6.80779 0.00000 -6.33731 0.00000
19 -6.56821 0.00000 -6.17002 0.00000
20 -3.50518 0.00000 -3.36386 0.00000
21 -3.04840 0.00000 -2.80110 0.00000
22 -2.25242 0.00000 -2.07342 0.00000
23 -2.14506 0.00000 -2.05408 0.00000
24 -1.54461 0.00000 -1.37425 0.00000
25 -1.29696 0.00000 -1.20213 0.00000
26 -1.16898 0.00000 -1.07978 0.00000
27 -0.45886 0.00000 -0.39895 0.00000
28 -0.23905 0.00000 -0.13605 0.00000
29 -0.15480 0.00000 -0.03147 0.00000
30 0.02263 0.00000 0.14587 0.00000
31 0.48428 0.00000 0.57667 0.00000
32 0.60474 0.00000 0.69483 0.00000
33 0.71117 0.00000 0.81261 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.443, 5.768, 4.376): 6.004 -5.431
1 ( 1.998, 3.658, 4.480): 4.925 -4.620
2 ( 5.038, 5.589, 4.326): 4.853 -4.626
3 ( 4.764, 2.871, 4.090): 3.535 -3.027
4 ( 5.045, 3.158, 4.476): 5.026 -4.823
5 ( 5.074, 4.377, 4.324): 5.205 -5.049
6 ( 4.010, 4.921, 4.314): 5.138 -5.006
7 ( 3.010, 3.016, 4.506): 5.239 -5.044
8 ( 2.846, 5.384, 4.105): 6.149 -5.834
9 ( 3.000, 1.823, 4.411): 4.916 -4.524
10 ( 6.114, 3.755, 4.385): 4.926 -4.588
11 ( 5.148, 1.973, 4.440): 4.910 -4.554
12 ( 2.681, 6.146, 3.860): 6.083 -5.582
13 ( 3.041, 4.205, 4.419): 5.175 -5.026
14 ( 4.068, 2.473, 4.435): 5.083 -4.859
15 ( 2.242, 5.609, 3.907): 6.197 -5.652
16 ( 4.468, 4.705, 4.156): 3.355 -2.851
17 ( 2.999, 3.430, 4.213): 3.417 -2.909
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.155, 5.684, 4.063): 6.230 -5.695
1 ( 5.042, 5.594, 4.323): 4.859 -4.634
2 ( 1.988, 3.657, 4.467): 4.943 -4.641
3 ( 5.064, 3.170, 4.332): 5.140 -4.967
4 ( 4.048, 2.471, 4.402): 5.115 -4.900
5 ( 3.021, 3.002, 4.498): 5.230 -5.035
6 ( 3.046, 4.206, 4.398): 5.203 -5.058
7 ( 4.011, 4.919, 4.260): 5.161 -5.035
8 ( 2.795, 5.328, 3.935): 5.759 -5.362
9 ( 6.113, 3.756, 4.389): 4.927 -4.590
10 ( 5.077, 4.373, 4.315): 5.207 -5.053
11 ( 5.161, 1.956, 4.411): 4.945 -4.596
12 ( 2.677, 6.163, 3.880): 6.096 -5.603
13 ( 3.002, 1.827, 4.424): 4.908 -4.514
14 ( 4.981, 4.236, 4.256): 3.254 -2.756
15 ( 2.751, 5.536, 4.409): 5.284 -4.719
16 ( 3.248, 2.923, 4.234): 3.346 -2.843
--------------------------------------------------
Total SIC energy : 11.73778
Stabilizing potential: 0.00000
Center of Charge: [ 3.982571 4.20750407 4.24145768]
Total Magnetic Moment: 1.000000
Spin contamination: 0.174400 electrons
Local Magnetic Moments:
0 -0.095180747944
1 0.361264075212
2 -0.040760614632
3 0.133590185389
4 0.12336167289
5 0.175047799742
6 0.00263409980767
7 -0.0106324919717
8 0.000535720050257
9 -0.00439216370649
10 -0.00521662211867
11 -0.00165747229701
12 0.361406559579
Forces in eV/Ang:
0 C 0.31880 0.24310 0.10727
1 C -0.02014 0.08433 0.04256
2 C -0.18826 -0.12832 0.09007
3 C -0.00260 -0.12186 0.26711
4 C 0.52137 -0.64330 -0.33868
5 C -0.18958 0.19980 -0.07072
6 H 0.48658 0.62454 0.02479
7 H -0.06229 0.24723 -0.08432
8 H -0.55181 0.33190 -0.20569
9 H -0.08765 -0.19586 -0.34750
10 H -0.20206 -0.48563 0.01849
11 H 0.09866 0.25755 0.24387
12 O 0.85382 0.09604 -0.37362
Positions:
0 C 3.3586 2.4262 4.3980
1 C 4.7635 2.5281 4.3608
2 C 5.4148 3.7778 4.3249
3 C 4.7286 4.9540 4.2615
4 C 3.3254 4.8236 4.2701
5 C 2.6838 3.5831 4.4305
6 H 2.8170 1.4924 4.4188
7 H 5.3823 1.6496 4.4380
8 H 6.4815 3.7390 4.4251
9 H 5.2132 5.9139 4.3547
10 H 1.6287 3.6920 4.4787
11 H 2.8667 6.5530 3.6902
12 O 2.4714 5.7404 4.0368
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 22:37:07 +0.86 -60.157686 0 14 +1.0000
iter: 2 22:37:19 -0.49 -1.48 -62.658320 0 5 +1.0000
iter: 3 22:37:32 -1.35 -1.43 -63.034798 0 7 +1.0000
iter: 4 22:37:52 -0.41 -1.35 -61.716805 0 9 +1.0000
iter: 5 22:38:05 -0.91 -2.06 -61.979149 0 7 +1.0000
iter: 6 22:38:17 -1.22 -2.03 -62.124650 0 6 +1.0000
iter: 7 22:38:29 -1.86 -1.74 -62.172987 0 4 +1.0000
iter: 8 22:38:50 -2.34 -1.73 -62.132207 0 6 +1.0000
iter: 9 22:39:09 -1.35 -1.80 -61.996420 0 7 +1.0000
iter: 10 22:39:21 -2.14 -2.39 -62.041696 0 5 +1.0000
iter: 11 22:39:34 -1.86 -2.42 -62.038259 0 6 +1.0000
iter: 12 22:39:46 -2.41 -2.25 -62.042362 0 6 +1.0000
iter: 13 22:39:59 -3.03 -2.53 -62.044733 0 6 +1.0000
iter: 14 22:40:18 -2.29 -2.51 -62.043965 0 6 +1.0000
iter: 15 22:40:30 -2.92 -2.57 -62.048495 0 4 +1.0000
iter: 16 22:40:42 -3.47 -2.47 -62.046826 0 4 +1.0000
iter: 17 22:41:09 -4.21 -2.54 -62.046906 0 3 +1.0000
iter: 18 22:41:36 -3.61 -2.55 -62.044649 0 5 +1.0000
iter: 19 22:41:48 -3.89 -2.65 -62.045066 0 5 +1.0000
iter: 20 22:42:00 -2.59 -2.64 -62.040487 0 5 +1.0000
iter: 21 22:42:13 -3.01 -2.80 -62.042646 0 6 +1.0000
iter: 22 22:42:25 -3.35 -2.87 -62.043084 0 5 +1.0000
iter: 23 22:42:37 -3.82 -3.06 -62.043276 0 5 +1.0000
iter: 24 22:42:58 -4.19 -3.13 -62.043330 0 4 +1.0000
iter: 25 22:43:18 -4.25 -3.22 -62.043275 0 5 +1.0000
iter: 26 22:43:30 -4.07 -3.33 -62.043262 0 4 +1.0000
iter: 27 22:43:42 -4.41 -3.50 -62.043353 0 3 +1.0000
iter: 28 22:44:10 -4.77 -3.54 -62.043349 0 3 +1.0000
iter: 29 22:44:35 -4.64 -3.53 -62.043370 0 4 +1.0000
iter: 30 22:45:24 -4.62 -3.47 -62.043466 0 2 +1.0000
iter: 31 22:45:36 -5.09 -3.44 -62.043423 0 4 +1.0000
iter: 32 22:45:55 -5.15 -3.45 -62.043426 0 3 +1.0000
iter: 33 22:46:07 -5.19 -3.42 -62.043394 0 3 +1.0000
iter: 34 22:46:35 -4.46 -3.42 -62.043492 0 4 +1.0000
iter: 35 22:46:47 -4.49 -3.31 -62.043419 0 4 +1.0000
iter: 36 22:46:59 -4.96 -3.41 -62.043414 0 3 +1.0000
iter: 37 22:47:26 -5.07 -3.41 -62.043415 0 4 +1.0000
iter: 38 22:47:38 -4.08 -3.37 -62.043377 0 4 +1.0000
iter: 39 22:47:51 -4.61 -3.41 -62.043436 0 3 +1.0000
iter: 40 22:48:03 -4.95 -3.42 -62.043339 0 3 +1.0000
iter: 41 22:48:15 -4.92 -3.48 -62.043305 0 3 +1.0000
iter: 42 22:48:27 -5.30 -3.54 -62.043374 0 3 +1.0000
iter: 43 22:48:32 -5.32 -3.66 -62.043439 0 3 +1.0000
iter: 44 22:48:36 -5.40 -3.69 -62.043361 0 3 +1.0000
iter: 45 22:48:48 -5.26 -3.73 -62.043346 0 3 +1.0000
iter: 46 22:49:00 -4.72 -3.69 -62.043410 0 4 +1.0000
iter: 47 22:49:12 -5.24 -3.82 -62.043375 0 4 +1.0000
iter: 48 22:49:24 -5.92 -3.98 -62.043373 0 2 +1.0000
iter: 49 22:49:28 -5.77 -4.03 -62.043402 0 3 +1.0000
iter: 50 22:49:32 -5.83 -3.88 -62.043371 0 3 +1.0000
iter: 51 22:49:37 -6.45 -4.02 -62.043371 0 2 +1.0000
iter: 52 22:49:41 -6.95 -4.00 -62.043417 0 2 +1.0000
iter: 53 22:49:45 -5.89 -3.99 -62.043388 0 3 +1.0000
iter: 54 22:49:50 -6.24 -4.07 -62.043422 0 2 +1.0000
iter: 55 22:50:02 -6.58 -4.09 -62.043406 0 2 +1.0000
iter: 56 22:50:06 -6.59 -4.12 -62.043409 0 2 +1.0000
iter: 57 22:50:11 -5.90 -4.13 -62.043384 0 3 +1.0000
iter: 58 22:50:22 -6.46 -4.18 -62.043370 0 2 +1.0000
iter: 59 22:50:26 -6.26 -4.25 -62.043374 0 2 +1.0000
iter: 60 22:50:31 -6.96 -4.25 -62.043377 0 2 +1.0000
iter: 61 22:50:35 -6.07 -4.29 -62.043357 0 2 +1.0000
iter: 62 22:50:39 -6.28 -4.22 -62.043387 0 3 +1.0000
iter: 63 22:50:44 -6.60 -4.58 -62.043396 0 1 +1.0000
iter: 64 22:50:48 -6.41 -4.56 -62.043382 0 2 +1.0000
iter: 65 22:50:52 -6.73 -4.33 -62.043420 0 2 +1.0000
iter: 66 22:50:57 -7.12 -4.46 -62.043411 0 1 +1.0000
iter: 67 22:51:01 -7.43 -4.56 -62.043424 0 1 +1.0000
------------------------------------
Converged After 67 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.681319
Potential: -83.175538
External: +0.000000
XC: -58.956200
Entropy (-ST): -0.000000
Local: +1.406994
-------------------------
Free Energy: -62.043424
Zero Kelvin: -62.043424
Fermi Level: -11.71256
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.65894 1.00000 -37.08125 1.00000
1 -30.53208 1.00000 -30.37920 1.00000
2 -27.79032 1.00000 -27.72218 1.00000
3 -27.39056 1.00000 -27.13704 1.00000
4 -24.85242 1.00000 -24.69510 1.00000
5 -23.69955 1.00000 -23.53588 1.00000
6 -22.30058 1.00000 -22.17498 1.00000
7 -20.66682 1.00000 -20.59366 1.00000
8 -20.37453 1.00000 -20.25816 1.00000
9 -19.45539 1.00000 -18.94036 1.00000
10 -18.88476 1.00000 -18.79531 1.00000
11 -18.55823 1.00000 -18.51075 1.00000
12 -18.01421 1.00000 -17.90336 1.00000
13 -17.04401 1.00000 -16.98690 1.00000
14 -16.31739 1.00000 -16.28430 1.00000
15 -16.07787 1.00000 -15.23947 1.00000
16 -13.44093 1.00000 -13.25616 1.00000
17 -12.90948 1.00000 -10.51564 0.00000
18 -6.78362 0.00000 -6.30750 0.00000
19 -6.54360 0.00000 -6.15478 0.00000
20 -3.48653 0.00000 -3.34665 0.00000
21 -3.04120 0.00000 -2.79930 0.00000
22 -2.24992 0.00000 -2.10124 0.00000
23 -2.14047 0.00000 -2.01870 0.00000
24 -1.54818 0.00000 -1.37228 0.00000
25 -1.29854 0.00000 -1.20531 0.00000
26 -1.14454 0.00000 -1.05525 0.00000
27 -0.43957 0.00000 -0.38220 0.00000
28 -0.26207 0.00000 -0.16142 0.00000
29 -0.15450 0.00000 -0.02359 0.00000
30 0.04107 0.00000 0.16851 0.00000
31 0.49147 0.00000 0.57936 0.00000
32 0.61981 0.00000 0.70614 0.00000
33 0.75449 0.00000 0.85270 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.441, 5.765, 4.343): 6.007 -5.436
1 ( 2.002, 3.650, 4.481): 4.925 -4.622
2 ( 5.033, 5.586, 4.316): 4.854 -4.628
3 ( 4.761, 2.859, 4.084): 3.540 -3.034
4 ( 5.048, 3.156, 4.470): 5.030 -4.827
5 ( 5.067, 4.375, 4.323): 5.211 -5.055
6 ( 4.007, 4.920, 4.310): 5.145 -5.013
7 ( 3.020, 3.019, 4.507): 5.237 -5.042
8 ( 2.852, 5.386, 4.079): 6.158 -5.843
9 ( 3.013, 1.824, 4.410): 4.920 -4.529
10 ( 6.108, 3.760, 4.378): 4.934 -4.599
11 ( 5.160, 1.970, 4.437): 4.902 -4.544
12 ( 2.702, 6.153, 3.846): 6.065 -5.559
13 ( 3.039, 4.207, 4.416): 5.172 -5.023
14 ( 4.078, 2.472, 4.436): 5.086 -4.860
15 ( 2.260, 5.617, 3.862): 6.191 -5.647
16 ( 4.476, 4.701, 4.140): 3.366 -2.867
17 ( 3.000, 3.436, 4.209): 3.426 -2.919
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.165, 5.693, 4.029): 6.228 -5.694
1 ( 5.036, 5.591, 4.312): 4.861 -4.637
2 ( 1.992, 3.648, 4.468): 4.945 -4.644
3 ( 5.066, 3.168, 4.329): 5.145 -4.971
4 ( 4.057, 2.469, 4.401): 5.121 -4.905
5 ( 3.031, 3.004, 4.499): 5.228 -5.033
6 ( 3.043, 4.208, 4.391): 5.203 -5.058
7 ( 4.007, 4.918, 4.257): 5.172 -5.045
8 ( 2.799, 5.331, 3.892): 5.684 -5.267
9 ( 6.107, 3.761, 4.383): 4.935 -4.601
10 ( 5.069, 4.370, 4.317): 5.213 -5.060
11 ( 5.173, 1.953, 4.408): 4.938 -4.587
12 ( 2.694, 6.173, 3.867): 6.083 -5.586
13 ( 3.015, 1.828, 4.424): 4.911 -4.518
14 ( 4.980, 4.234, 4.233): 3.262 -2.766
15 ( 2.762, 5.526, 4.385): 5.367 -4.829
16 ( 3.255, 2.921, 4.232): 3.350 -2.846
--------------------------------------------------
Total SIC energy : 11.72007
Stabilizing potential: 0.00000
Center of Charge: [ 3.98743045 4.22158691 4.24777015]
Total Magnetic Moment: 1.000000
Spin contamination: 0.178016 electrons
Local Magnetic Moments:
0 -0.0964664732919
1 0.362751521019
2 -0.0429780174421
3 0.135842270647
4 0.118691139636
5 0.177712891074
6 0.0026148818382
7 -0.0108086411344
8 0.000599116117398
9 -0.00442021610032
10 -0.00525700983684
11 -0.0021015013022
12 0.363820038776
Forces in eV/Ang:
0 C 0.34183 0.09694 0.11235
1 C -0.05098 0.15895 0.01751
2 C -0.04607 -0.21427 0.13932
3 C 0.09985 -0.03969 0.24111
4 C 0.50456 -0.69616 -0.36897
5 C -0.20380 0.22724 -0.11315
6 H 0.40893 0.60714 0.04625
7 H -0.14047 0.34059 -0.08632
8 H -0.37335 0.35002 -0.21093
9 H -0.04368 -0.14084 -0.31836
10 H -0.26161 -0.45453 0.00963
11 H -0.08682 -0.06968 0.28190
12 O 0.82113 0.38976 -0.40391
Positions:
0 C 3.3701 2.4319 4.3993
1 C 4.7714 2.5251 4.3596
2 C 5.4087 3.7769 4.3203
3 C 4.7232 4.9494 4.2594
4 C 3.3240 4.8250 4.2591
5 C 2.6864 3.5842 4.4283
6 H 2.8386 1.4962 4.4184
7 H 5.3962 1.6466 4.4340
8 H 6.4697 3.7475 4.4180
9 H 5.2071 5.9078 4.3367
10 H 1.6303 3.6733 4.4808
11 H 2.8944 6.5737 3.7016
12 O 2.4895 5.7497 4.0024
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 22:51:43 +0.94 -59.846290 0 14 +1.0000
iter: 2 22:51:56 -0.39 -1.47 -62.817786 0 5 +1.0000
iter: 3 22:52:08 -1.26 -1.42 -63.267114 0 7 +1.0000
iter: 4 22:52:28 -0.32 -1.33 -61.703650 0 9 +1.0000
iter: 5 22:52:41 -0.84 -2.06 -62.031411 0 7 +1.0000
iter: 6 22:52:53 -1.19 -1.99 -62.193881 0 6 +1.0000
iter: 7 22:53:06 -1.84 -1.72 -62.230060 0 4 +1.0000
iter: 8 22:53:26 -2.33 -1.72 -62.187754 0 6 +1.0000
iter: 9 22:53:46 -1.36 -1.80 -62.051500 0 7 +1.0000
iter: 10 22:53:59 -2.12 -2.36 -62.095641 0 5 +1.0000
iter: 11 22:54:11 -1.96 -2.41 -62.092860 0 6 +1.0000
iter: 12 22:54:23 -2.56 -2.28 -62.098039 0 6 +1.0000
iter: 13 22:54:36 -3.06 -2.50 -62.099173 0 6 +1.0000
iter: 14 22:54:56 -2.65 -2.54 -62.097381 0 6 +1.0000
iter: 15 22:55:08 -3.07 -2.76 -62.099405 0 5 +1.0000
iter: 16 22:55:21 -3.72 -2.68 -62.099554 0 4 +1.0000
iter: 17 22:55:47 -3.54 -2.71 -62.098537 0 5 +1.0000
iter: 18 22:56:00 -4.24 -2.77 -62.098792 0 3 +1.0000
iter: 19 22:56:12 -4.02 -2.78 -62.098976 0 5 +1.0000
iter: 20 22:56:24 -4.52 -2.77 -62.098730 0 4 +1.0000
iter: 21 22:56:37 -2.28 -2.80 -62.097737 0 6 +1.0000
iter: 22 22:56:49 -2.91 -2.49 -62.102395 0 4 +1.0000
iter: 23 22:57:01 -3.10 -2.44 -62.099439 0 5 +1.0000
iter: 24 22:57:14 -3.40 -2.58 -62.098787 0 5 +1.0000
iter: 25 22:57:33 -3.96 -2.68 -62.099287 0 4 +1.0000
iter: 26 22:57:53 -4.23 -2.68 -62.099871 0 4 +1.0000
iter: 27 22:58:13 -3.21 -2.63 -62.097481 0 6 +1.0000
iter: 28 22:58:26 -3.30 -2.87 -62.097559 0 5 +1.0000
iter: 29 22:58:38 -3.50 -2.98 -62.098118 0 5 +1.0000
iter: 30 22:58:50 -4.08 -2.96 -62.098163 0 4 +1.0000
iter: 31 22:59:02 -3.40 -3.00 -62.097806 0 5 +1.0000
iter: 32 22:59:15 -3.80 -3.10 -62.098048 0 5 +1.0000
iter: 33 22:59:27 -4.47 -3.32 -62.098142 0 3 +1.0000
iter: 34 22:59:46 -4.76 -3.33 -62.098161 0 3 +1.0000
iter: 35 22:59:58 -5.07 -3.32 -62.098216 0 3 +1.0000
iter: 36 23:00:44 -5.31 -3.30 -62.098162 0 2 +1.0000
iter: 37 23:01:04 -5.30 -3.29 -62.098244 0 3 +1.0000
iter: 38 23:01:40 -5.38 -3.28 -62.098189 0 3 +1.0000
iter: 39 23:01:52 -5.23 -3.26 -62.098273 0 3 +1.0000
iter: 40 23:01:56 -5.43 -3.25 -62.098222 0 3 +1.0000
iter: 41 23:02:08 -5.54 -3.24 -62.098215 0 3 +1.0000
iter: 42 23:02:12 -5.62 -3.27 -62.098188 0 3 +1.0000
iter: 43 23:02:16 -5.31 -3.30 -62.098195 0 4 +1.0000
iter: 44 23:02:21 -4.83 -3.35 -62.098150 0 4 +1.0000
iter: 45 23:02:33 -5.17 -3.52 -62.098139 0 3 +1.0000
iter: 46 23:02:37 -5.42 -3.54 -62.098136 0 3 +1.0000
iter: 47 23:02:49 -5.79 -3.56 -62.098161 0 3 +1.0000
iter: 48 23:02:54 -5.65 -3.59 -62.098190 0 3 +1.0000
iter: 49 23:02:58 -5.71 -3.69 -62.098160 0 4 +1.0000
iter: 50 23:03:02 -6.13 -3.76 -62.098162 0 3 +1.0000
iter: 51 23:03:07 -5.43 -3.80 -62.098162 0 3 +1.0000
iter: 52 23:03:11 -5.58 -4.02 -62.098177 0 3 +1.0000
iter: 53 23:03:23 -6.00 -4.30 -62.098144 0 2 +1.0000
iter: 54 23:03:35 -6.38 -4.31 -62.098152 0 2 +1.0000
iter: 55 23:03:39 -6.70 -4.25 -62.098169 0 2 +1.0000
iter: 56 23:03:44 -7.05 -4.23 -62.098146 0 2 +1.0000
iter: 57 23:03:48 -7.31 -4.23 -62.098121 0 1 +1.0000
iter: 58 23:03:52 -7.50 -4.23 -62.098133 0 1 +1.0000
------------------------------------
Converged After 58 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +80.381428
Potential: -84.495682
External: +0.000000
XC: -59.388075
Entropy (-ST): -0.000000
Local: +1.404196
-------------------------
Free Energy: -62.098133
Zero Kelvin: -62.098133
Fermi Level: -11.72808
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.69072 1.00000 -37.09733 1.00000
1 -30.56917 1.00000 -30.41790 1.00000
2 -27.79193 1.00000 -27.72337 1.00000
3 -27.43146 1.00000 -27.17940 1.00000
4 -24.88521 1.00000 -24.72353 1.00000
5 -23.73602 1.00000 -23.57543 1.00000
6 -22.34408 1.00000 -22.22225 1.00000
7 -20.71444 1.00000 -20.64048 1.00000
8 -20.38047 1.00000 -20.26297 1.00000
9 -19.45163 1.00000 -18.94941 1.00000
10 -18.89401 1.00000 -18.79274 1.00000
11 -18.57723 1.00000 -18.54077 1.00000
12 -18.04532 1.00000 -17.95641 1.00000
13 -17.07486 1.00000 -17.01797 1.00000
14 -16.29967 1.00000 -16.26686 1.00000
15 -16.09877 1.00000 -15.26482 1.00000
16 -13.44473 1.00000 -13.25266 1.00000
17 -12.92915 1.00000 -10.52700 0.00000
18 -6.75542 0.00000 -6.27922 0.00000
19 -6.52028 0.00000 -6.13446 0.00000
20 -3.44367 0.00000 -3.30612 0.00000
21 -3.02926 0.00000 -2.78504 0.00000
22 -2.21698 0.00000 -2.09406 0.00000
23 -2.12655 0.00000 -1.98559 0.00000
24 -1.54591 0.00000 -1.36158 0.00000
25 -1.29436 0.00000 -1.20386 0.00000
26 -1.12114 0.00000 -1.03021 0.00000
27 -0.42323 0.00000 -0.36530 0.00000
28 -0.26082 0.00000 -0.16647 0.00000
29 -0.15049 0.00000 -0.01366 0.00000
30 0.06628 0.00000 0.19858 0.00000
31 0.50004 0.00000 0.58507 0.00000
32 0.65665 0.00000 0.73973 0.00000
33 0.81918 0.00000 0.91274 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.451, 5.766, 4.309): 5.997 -5.426
1 ( 2.004, 3.640, 4.481): 4.924 -4.622
2 ( 5.027, 5.581, 4.307): 4.858 -4.634
3 ( 4.754, 2.847, 4.081): 3.545 -3.041
4 ( 5.051, 3.153, 4.465): 5.042 -4.839
5 ( 5.059, 4.372, 4.323): 5.218 -5.063
6 ( 4.004, 4.918, 4.306): 5.156 -5.024
7 ( 3.029, 3.024, 4.507): 5.233 -5.040
8 ( 2.864, 5.393, 4.051): 6.166 -5.851
9 ( 3.028, 1.827, 4.411): 4.928 -4.540
10 ( 6.101, 3.765, 4.372): 4.947 -4.616
11 ( 5.170, 1.968, 4.435): 4.894 -4.533
12 ( 2.726, 6.166, 3.833): 6.072 -5.563
13 ( 3.034, 4.212, 4.412): 5.170 -5.021
14 ( 4.088, 2.473, 4.439): 5.093 -4.867
15 ( 2.282, 5.632, 3.820): 6.189 -5.646
16 ( 4.485, 4.694, 4.133): 3.375 -2.878
17 ( 3.000, 3.447, 4.203): 3.433 -2.929
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.183, 5.707, 3.997): 6.224 -5.690
1 ( 5.031, 5.587, 4.302): 4.867 -4.644
2 ( 1.994, 3.638, 4.468): 4.944 -4.644
3 ( 5.069, 3.166, 4.328): 5.156 -4.982
4 ( 4.067, 2.470, 4.401): 5.131 -4.914
5 ( 3.041, 3.009, 4.500): 5.225 -5.032
6 ( 3.039, 4.212, 4.382): 5.204 -5.060
7 ( 4.004, 4.916, 4.255): 5.185 -5.059
8 ( 2.808, 5.340, 3.852): 5.618 -5.183
9 ( 6.100, 3.766, 4.378): 4.948 -4.618
10 ( 5.061, 4.367, 4.318): 5.220 -5.067
11 ( 5.184, 1.951, 4.405): 4.931 -4.577
12 ( 2.715, 6.185, 3.851): 6.095 -5.597
13 ( 3.030, 1.832, 4.425): 4.919 -4.529
14 ( 4.979, 4.227, 4.223): 3.269 -2.774
15 ( 2.778, 5.522, 4.358): 5.440 -4.927
16 ( 3.262, 2.922, 4.231): 3.352 -2.849
--------------------------------------------------
Total SIC energy : 11.69142
Stabilizing potential: 0.00000
Center of Charge: [ 3.99092205 4.23484419 4.25210867]
Total Magnetic Moment: 1.000000
Spin contamination: 0.180734 electrons
Local Magnetic Moments:
0 -0.0970881000369
1 0.363603150134
2 -0.0456741162606
3 0.138783286734
4 0.115575424701
5 0.180149385274
6 0.00255805245377
7 -0.0109770557788
8 0.000674779830115
9 -0.00446015304877
10 -0.00532216040606
11 -0.00209154838998
12 0.364269054794
Forces in eV/Ang:
0 C 0.30009 -0.00869 0.10307
1 C -0.05001 0.14351 0.00059
2 C 0.09217 -0.18227 0.17606
3 C 0.19820 0.00191 0.17037
4 C 0.47879 -0.66376 -0.40133
5 C -0.23921 0.21295 -0.14706
6 H 0.28501 0.52008 0.07864
7 H -0.22615 0.43196 -0.08670
8 H -0.10150 0.33938 -0.19534
9 H 0.01812 -0.05469 -0.27699
10 H -0.27035 -0.39659 -0.00579
11 H -0.02057 -0.08324 0.17132
12 O 0.43828 0.21935 -0.19015
Positions:
0 C 3.3818 2.4385 4.4011
1 C 4.7789 2.5248 4.3577
2 C 5.4049 3.7764 4.3173
3 C 4.7216 4.9451 4.2572
4 C 3.3271 4.8212 4.2432
5 C 2.6874 3.5839 4.4244
6 H 2.8605 1.5039 4.4189
7 H 5.4070 1.6498 4.4292
8 H 6.4601 3.7589 4.4095
9 H 5.2024 5.9030 4.3169
10 H 1.6300 3.6525 4.4826
11 H 2.9237 6.5920 3.7152
12 O 2.5080 5.7517 3.9670
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 23:04:34 +0.96 -59.777752 0 14 +1.0000
iter: 2 23:04:47 -0.37 -1.44 -62.927687 0 5 +1.0000
iter: 3 23:04:59 -1.20 -1.39 -63.435743 0 7 +1.0000
iter: 4 23:05:20 -0.32 -1.30 -61.741339 0 9 +1.0000
iter: 5 23:05:32 -0.73 -1.98 -62.045082 0 7 +1.0000
iter: 6 23:05:45 -1.06 -1.95 -62.256728 0 6 +1.0000
iter: 7 23:05:57 -1.74 -1.65 -62.301323 0 5 +1.0000
iter: 8 23:06:17 -2.16 -1.68 -62.238715 0 6 +1.0000
iter: 9 23:06:37 -1.36 -1.78 -62.097741 0 7 +1.0000
iter: 10 23:06:49 -2.09 -2.30 -62.142314 0 5 +1.0000
iter: 11 23:07:01 -1.91 -2.35 -62.134300 0 6 +1.0000
iter: 12 23:07:14 -2.53 -2.28 -62.140362 0 6 +1.0000
iter: 13 23:07:26 -2.84 -2.56 -62.140390 0 6 +1.0000
iter: 14 23:07:46 -3.20 -2.93 -62.142012 0 4 +1.0000
iter: 15 23:08:07 -3.72 -2.82 -62.142918 0 5 +1.0000
iter: 16 23:08:19 -3.80 -2.80 -62.143137 0 5 +1.0000
iter: 17 23:08:39 -4.01 -2.76 -62.143448 0 3 +1.0000
iter: 18 23:08:51 -4.31 -2.74 -62.143497 0 3 +1.0000
iter: 19 23:09:11 -4.24 -2.73 -62.142862 0 5 +1.0000
iter: 20 23:09:23 -4.30 -2.77 -62.142727 0 4 +1.0000
iter: 21 23:09:35 -4.65 -2.80 -62.142868 0 4 +1.0000
iter: 22 23:10:13 -3.10 -2.80 -62.144826 0 6 +1.0000
iter: 23 23:10:25 -3.74 -2.58 -62.144774 0 5 +1.0000
iter: 24 23:10:38 -3.33 -2.56 -62.146772 0 5 +1.0000
iter: 25 23:10:50 -3.46 -2.48 -62.148396 0 5 +1.0000
iter: 26 23:11:02 -2.83 -2.40 -62.141234 0 6 +1.0000
iter: 27 23:11:15 -3.70 -2.67 -62.144555 0 5 +1.0000
iter: 28 23:11:27 -4.27 -2.60 -62.144790 0 5 +1.0000
iter: 29 23:11:46 -2.38 -2.55 -62.138887 0 5 +1.0000
iter: 30 23:11:58 -2.89 -2.64 -62.141453 0 6 +1.0000
iter: 31 23:12:11 -3.21 -2.95 -62.141866 0 5 +1.0000
iter: 32 23:12:23 -3.78 -3.08 -62.142194 0 4 +1.0000
iter: 33 23:12:35 -4.32 -3.27 -62.142280 0 4 +1.0000
iter: 34 23:13:02 -3.70 -3.22 -62.142337 0 4 +1.0000
iter: 35 23:13:14 -3.31 -3.10 -62.142192 0 5 +1.0000
iter: 36 23:13:26 -3.93 -3.11 -62.142232 0 5 +1.0000
iter: 37 23:13:39 -4.46 -3.38 -62.142247 0 3 +1.0000
iter: 38 23:14:03 -4.95 -3.47 -62.142256 0 3 +1.0000
iter: 39 23:14:15 -4.95 -3.49 -62.142278 0 4 +1.0000
iter: 40 23:14:19 -5.38 -3.49 -62.142274 0 3 +1.0000
iter: 41 23:14:24 -5.60 -3.54 -62.142300 0 3 +1.0000
iter: 42 23:14:28 -5.66 -3.54 -62.142298 0 2 +1.0000
iter: 43 23:14:40 -4.97 -3.53 -62.142272 0 4 +1.0000
iter: 44 23:14:52 -4.97 -3.75 -62.142300 0 4 +1.0000
iter: 45 23:15:04 -5.40 -4.00 -62.142293 0 3 +1.0000
iter: 46 23:15:16 -5.83 -4.07 -62.142244 0 2 +1.0000
iter: 47 23:15:27 -5.85 -4.07 -62.142298 0 2 +1.0000
iter: 48 23:15:32 -6.02 -3.98 -62.142297 0 2 +1.0000
iter: 49 23:15:36 -5.93 -3.96 -62.142302 0 3 +1.0000
iter: 50 23:15:48 -5.92 -3.97 -62.142336 0 2 +1.0000
iter: 51 23:15:52 -5.64 -4.06 -62.142296 0 3 +1.0000
iter: 52 23:16:04 -5.50 -3.93 -62.142275 0 3 +1.0000
iter: 53 23:16:16 -6.18 -4.13 -62.142329 0 2 +1.0000
iter: 54 23:16:21 -5.88 -4.07 -62.142240 0 2 +1.0000
iter: 55 23:16:25 -5.67 -4.10 -62.142293 0 3 +1.0000
iter: 56 23:16:29 -6.44 -4.16 -62.142265 0 2 +1.0000
iter: 57 23:16:41 -6.81 -4.21 -62.142258 0 1 +1.0000
iter: 58 23:16:45 -6.96 -4.15 -62.142287 0 2 +1.0000
iter: 59 23:16:50 -6.95 -4.12 -62.142286 0 2 +1.0000
iter: 60 23:16:54 -6.38 -4.18 -62.142299 0 2 +1.0000
iter: 61 23:16:58 -6.74 -4.28 -62.142184 0 1 +1.0000
iter: 62 23:17:03 -5.95 -4.30 -62.142295 0 3 +1.0000
iter: 63 23:17:07 -5.67 -4.09 -62.142285 0 3 +1.0000
iter: 64 23:17:18 -5.85 -4.35 -62.142300 0 2 +1.0000
iter: 65 23:17:23 -5.79 -4.20 -62.142296 0 3 +1.0000
iter: 66 23:17:27 -6.59 -4.50 -62.142313 0 2 +1.0000
iter: 67 23:17:31 -7.21 -4.57 -62.142279 0 1 +1.0000
iter: 68 23:17:36 -7.37 -4.56 -62.142317 0 1 +1.0000
iter: 69 23:17:40 -6.68 -4.51 -62.142277 0 2 +1.0000
iter: 70 23:17:44 -7.08 -4.44 -62.142337 0 1 +1.0000
iter: 71 23:17:48 -6.76 -4.43 -62.142290 0 2 +1.0000
iter: 72 23:17:53 -7.27 -4.57 -62.142311 0 1 +1.0000
iter: 73 23:17:57 -6.79 -4.56 -62.142266 0 2 +1.0000
iter: 74 23:18:01 -7.26 -4.48 -62.142302 0 2 +1.0000
iter: 75 23:18:06 -7.75 -4.58 -62.142271 0 1 +1.0000
------------------------------------
Converged After 75 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +82.350605
Potential: -86.031971
External: +0.000000
XC: -59.872200
Entropy (-ST): -0.000000
Local: +1.411295
-------------------------
Free Energy: -62.142271
Zero Kelvin: -62.142271
Fermi Level: -11.74086
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.67581 1.00000 -37.07388 1.00000
1 -30.61508 1.00000 -30.46593 1.00000
2 -27.81203 1.00000 -27.74456 1.00000
3 -27.45503 1.00000 -27.20139 1.00000
4 -24.89148 1.00000 -24.73170 1.00000
5 -23.76943 1.00000 -23.61048 1.00000
6 -22.37202 1.00000 -22.25336 1.00000
7 -20.76919 1.00000 -20.69323 1.00000
8 -20.38698 1.00000 -20.26621 1.00000
9 -19.44023 1.00000 -18.95543 1.00000
10 -18.92059 1.00000 -18.80766 1.00000
11 -18.61305 1.00000 -18.58221 1.00000
12 -18.05885 1.00000 -17.98515 1.00000
13 -17.10629 1.00000 -17.04980 1.00000
14 -16.31086 1.00000 -16.27095 1.00000
15 -16.11891 1.00000 -15.29390 1.00000
16 -13.46196 1.00000 -13.25952 1.00000
17 -12.94722 1.00000 -10.53449 0.00000
18 -6.72446 0.00000 -6.25170 0.00000
19 -6.49646 0.00000 -6.11090 0.00000
20 -3.41588 0.00000 -3.28429 0.00000
21 -3.01967 0.00000 -2.77267 0.00000
22 -2.23086 0.00000 -2.11272 0.00000
23 -2.11981 0.00000 -1.97723 0.00000
24 -1.54055 0.00000 -1.34734 0.00000
25 -1.28351 0.00000 -1.19506 0.00000
26 -1.10512 0.00000 -1.01255 0.00000
27 -0.42210 0.00000 -0.36021 0.00000
28 -0.26161 0.00000 -0.17376 0.00000
29 -0.14637 0.00000 -0.00407 0.00000
30 0.09206 0.00000 0.22495 0.00000
31 0.51479 0.00000 0.60103 0.00000
32 0.69353 0.00000 0.77244 0.00000
33 0.89180 0.00000 0.97880 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.464, 5.759, 4.275): 5.986 -5.415
1 ( 2.005, 3.629, 4.480): 4.922 -4.620
2 ( 5.023, 5.577, 4.297): 4.862 -4.640
3 ( 4.750, 2.839, 4.079): 3.552 -3.050
4 ( 5.055, 3.152, 4.462): 5.054 -4.852
5 ( 5.055, 4.369, 4.324): 5.228 -5.073
6 ( 4.005, 4.912, 4.300): 5.166 -5.034
7 ( 3.038, 3.029, 4.508): 5.233 -5.040
8 ( 2.878, 5.393, 4.019): 6.170 -5.854
9 ( 3.044, 1.833, 4.413): 4.941 -4.557
10 ( 6.096, 3.772, 4.366): 4.961 -4.633
11 ( 5.179, 1.970, 4.432): 4.895 -4.535
12 ( 2.751, 6.174, 3.821): 6.062 -5.550
13 ( 3.032, 4.212, 4.404): 5.169 -5.020
14 ( 4.098, 2.476, 4.441): 5.102 -4.876
15 ( 2.303, 5.640, 3.778): 6.190 -5.651
16 ( 4.495, 4.687, 4.125): 3.385 -2.891
17 ( 3.000, 3.454, 4.195): 3.442 -2.940
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.202, 5.712, 3.959): 6.222 -5.686
1 ( 5.028, 5.583, 4.290): 4.872 -4.652
2 ( 1.995, 3.626, 4.467): 4.943 -4.643
3 ( 5.072, 3.166, 4.327): 5.168 -4.994
4 ( 4.076, 2.473, 4.401): 5.141 -4.925
5 ( 3.049, 3.014, 4.500): 5.226 -5.034
6 ( 3.036, 4.212, 4.369): 5.207 -5.064
7 ( 4.005, 4.910, 4.251): 5.198 -5.072
8 ( 2.824, 5.345, 3.813): 5.552 -5.100
9 ( 6.095, 3.773, 4.372): 4.962 -4.634
10 ( 5.058, 4.364, 4.319): 5.229 -5.077
11 ( 5.193, 1.952, 4.401): 4.932 -4.579
12 ( 2.736, 6.193, 3.838): 6.090 -5.591
13 ( 3.047, 1.837, 4.428): 4.932 -4.546
14 ( 4.980, 4.220, 4.216): 3.276 -2.782
15 ( 2.790, 5.511, 4.328): 5.511 -5.022
16 ( 3.269, 2.924, 4.229): 3.355 -2.853
--------------------------------------------------
Total SIC energy : 11.65351
Stabilizing potential: 0.00000
Center of Charge: [ 3.99591458 4.25057033 4.25615278]
Total Magnetic Moment: 1.000000
Spin contamination: 0.182301 electrons
Local Magnetic Moments:
0 -0.0977475797894
1 0.364027239406
2 -0.0480204063917
3 0.14171704765
4 0.11282530487
5 0.182252588984
6 0.00244941600401
7 -0.0109940297518
8 0.000733205173637
9 -0.00452037022647
10 -0.005402058707
11 -0.00189892266907
12 0.364578565448
Forces in eV/Ang:
0 C 0.25088 -0.10136 0.07814
1 C -0.07415 0.17058 0.00489
2 C 0.24165 -0.11408 0.18193
3 C 0.20840 0.03601 0.09002
4 C 0.29746 -0.52873 -0.32430
5 C -0.19911 0.18504 -0.18542
6 H 0.13628 0.33227 0.11492
7 H -0.23150 0.38980 -0.08525
8 H 0.17792 0.29782 -0.17657
9 H 0.07790 0.02944 -0.23934
10 H -0.24840 -0.29941 -0.02899
11 H -0.10977 -0.32833 0.15190
12 O 0.30882 0.38412 -0.14131
Positions:
0 C 3.3938 2.4489 4.4046
1 C 4.7840 2.5287 4.3578
2 C 5.4047 3.7756 4.3193
3 C 4.7229 4.9394 4.2592
4 C 3.3330 4.8146 4.2255
5 C 2.6850 3.5853 4.4176
6 H 2.8827 1.5172 4.4222
7 H 5.4122 1.6570 4.4234
8 H 6.4543 3.7745 4.3986
9 H 5.2001 5.8981 4.2948
10 H 1.6250 3.6275 4.4833
11 H 2.9454 6.6039 3.7282
12 O 2.5340 5.7566 3.9370
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | OH H |
| |H C C CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 23:18:34 +0.97 -59.735478 0 14 +1.0000
iter: 2 23:18:47 -0.32 -1.43 -62.965416 0 5 +1.0000
iter: 3 23:18:59 -1.16 -1.39 -63.494155 0 7 +1.0000
iter: 4 23:19:20 -0.28 -1.29 -61.739588 0 9 +1.0000
iter: 5 23:19:32 -0.74 -2.00 -62.098164 0 7 +1.0000
iter: 6 23:19:45 -1.12 -1.91 -62.297794 0 6 +1.0000
iter: 7 23:19:57 -1.80 -1.66 -62.321038 0 5 +1.0000
iter: 8 23:20:25 -2.17 -1.70 -62.263222 0 6 +1.0000
iter: 9 23:20:46 -1.44 -1.80 -62.141804 0 7 +1.0000
iter: 10 23:20:58 -2.11 -2.28 -62.178630 0 4 +1.0000
iter: 11 23:21:10 -2.11 -2.35 -62.172864 0 6 +1.0000
iter: 12 23:21:55 -2.59 -2.34 -62.178221 0 5 +1.0000
iter: 13 23:22:07 -2.76 -2.51 -62.178589 0 6 +1.0000
iter: 14 23:22:19 -3.00 -2.67 -62.181309 0 4 +1.0000
iter: 15 23:22:39 -3.20 -2.56 -62.181178 0 5 +1.0000
iter: 16 23:22:59 -3.49 -2.63 -62.181720 0 3 +1.0000
iter: 17 23:23:51 -3.38 -2.61 -62.182267 0 2 +1.0000
iter: 18 23:24:51 -3.20 -2.60 -62.182779 0 2 +1.0000
iter: 19 23:25:03 -3.69 -2.58 -62.183052 0 4 +1.0000
iter: 20 23:25:16 -4.18 -2.56 -62.183185 0 4 +1.0000
iter: 21 23:26:39 -3.01 -2.57 -62.183411 0 4 +1.0000
iter: 22 23:27:15 -2.94 -2.57 -62.182259 0 5 +1.0000
iter: 23 23:27:59 -2.96 -2.63 -62.182871 0 4 +1.0000
iter: 24 23:28:36 -2.99 -2.65 -62.184303 0 5 +1.0000
iter: 25 23:28:48 -3.46 -2.58 -62.184284 0 5 +1.0000
iter: 26 23:29:32 -3.20 -2.65 -62.184479 0 5 +1.0000
iter: 27 23:29:44 -3.77 -2.65 -62.184392 0 4 +1.0000
iter: 28 23:29:57 -4.00 -2.68 -62.184263 0 4 +1.0000
iter: 29 23:30:41 -3.67 -2.73 -62.184291 0 6 +1.0000
iter: 30 23:30:53 -3.68 -2.83 -62.184201 0 5 +1.0000
iter: 31 23:31:45 -3.72 -2.95 -62.184493 0 3 +1.0000
iter: 32 23:32:05 -3.63 -2.89 -62.185132 0 4 +1.0000
iter: 33 23:32:41 -3.87 -2.74 -62.185003 0 4 +1.0000
iter: 34 23:33:17 -3.48 -2.77 -62.186282 0 5 +1.0000
iter: 35 23:33:37 -3.77 -2.67 -62.186608 0 4 +1.0000
iter: 36 23:34:14 -3.76 -2.64 -62.186809 0 5 +1.0000
iter: 37 23:34:50 -3.19 -2.64 -62.183656 0 5 +1.0000
iter: 38 23:35:02 -3.40 -2.80 -62.184249 0 4 +1.0000
iter: 39 23:35:14 -3.67 -2.78 -62.184348 0 4 +1.0000
iter: 40 23:35:27 -3.11 -2.86 -62.185520 0 5 +1.0000
iter: 41 23:35:39 -3.63 -2.77 -62.186333 0 5 +1.0000
iter: 42 23:35:51 -3.92 -2.72 -62.186544 0 4 +1.0000
iter: 43 23:36:27 -3.38 -2.67 -62.184077 0 5 +1.0000
iter: 44 23:36:40 -4.19 -2.85 -62.185218 0 4 +1.0000
iter: 45 23:37:16 -3.91 -2.81 -62.185994 0 5 +1.0000
iter: 46 23:37:28 -3.70 -2.74 -62.184599 0 5 +1.0000
iter: 47 23:37:40 -3.43 -2.84 -62.183906 0 5 +1.0000
iter: 48 23:37:53 -3.86 -2.93 -62.184464 0 4 +1.0000
iter: 49 23:38:05 -4.37 -2.98 -62.184631 0 3 +1.0000
iter: 50 23:38:17 -4.72 -3.00 -62.184655 0 3 +1.0000
iter: 51 23:39:17 -3.85 -3.02 -62.184529 0 4 +1.0000
iter: 52 23:39:29 -3.68 -3.03 -62.184520 0 5 +1.0000
iter: 53 23:39:42 -4.09 -3.19 -62.184640 0 4 +1.0000
iter: 54 23:39:54 -4.51 -3.39 -62.184601 0 3 +1.0000
iter: 55 23:40:22 -4.29 -3.41 -62.184766 0 4 +1.0000
iter: 56 23:40:34 -4.37 -3.25 -62.184577 0 4 +1.0000
iter: 57 23:40:47 -4.99 -3.35 -62.184591 0 3 +1.0000
iter: 58 23:40:58 -5.40 -3.39 -62.184592 0 3 +1.0000
iter: 59 23:41:10 -5.58 -3.41 -62.184579 0 3 +1.0000
iter: 60 23:41:22 -5.77 -3.42 -62.184535 0 2 +1.0000
iter: 61 23:41:34 -5.06 -3.42 -62.184650 0 3 +1.0000
iter: 62 23:41:46 -5.18 -3.54 -62.184615 0 3 +1.0000
iter: 63 23:41:58 -4.85 -3.67 -62.184553 0 3 +1.0000
iter: 64 23:42:10 -5.17 -3.67 -62.184631 0 3 +1.0000
iter: 65 23:42:22 -5.34 -3.73 -62.184646 0 3 +1.0000
iter: 66 23:42:35 -5.58 -3.79 -62.184631 0 3 +1.0000
iter: 67 23:42:39 -4.57 -3.81 -62.184617 0 4 +1.0000
iter: 68 23:42:51 -5.11 -3.61 -62.184678 0 3 +1.0000
iter: 69 23:43:03 -5.69 -3.79 -62.184686 0 2 +1.0000
iter: 70 23:43:08 -6.09 -3.86 -62.184637 0 2 +1.0000
iter: 71 23:43:12 -6.29 -3.90 -62.184600 0 2 +1.0000
iter: 72 23:43:24 -6.00 -3.91 -62.184699 0 2 +1.0000
iter: 73 23:43:28 -5.03 -3.95 -62.184651 0 3 +1.0000
iter: 74 23:43:40 -4.86 -3.79 -62.184593 0 4 +1.0000
iter: 75 23:43:52 -5.70 -4.14 -62.184632 0 2 +1.0000
iter: 76 23:43:57 -6.19 -4.13 -62.184701 0 2 +1.0000
iter: 77 23:44:01 -6.45 -4.27 -62.184677 0 2 +1.0000
iter: 78 23:44:05 -6.50 -4.31 -62.184676 0 2 +1.0000
iter: 79 23:44:10 -7.14 -4.66 -62.184699 0 1 +1.0000
iter: 80 23:44:14 -6.81 -4.61 -62.184660 0 2 +1.0000
iter: 81 23:44:18 -6.40 -4.51 -62.184574 0 2 +1.0000
iter: 82 23:44:23 -7.00 -4.60 -62.184631 0 1 +1.0000
iter: 83 23:44:27 -7.08 -4.55 -62.184436 0 1 +1.0000
iter: 84 23:44:31 -6.97 -4.48 -62.184483 0 1 +1.0000
iter: 85 23:44:36 -6.96 -4.38 -62.184668 0 2 +1.0000
iter: 86 23:44:40 -6.55 -4.51 -62.184656 0 2 +1.0000
iter: 87 23:44:44 -7.09 -4.64 -62.184579 0 1 +1.0000
iter: 88 23:44:48 -6.39 -4.69 -62.184524 0 2 +1.0000
iter: 89 23:44:53 -6.85 -4.59 -62.184620 0 2 +1.0000
iter: 90 23:44:57 -7.43 -4.97 -62.184653 0 1 +1.0000
------------------------------------
Converged After 90 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +85.277679
Potential: -88.276726
External: +0.000000
XC: -60.597384
Entropy (-ST): -0.000000
Local: +1.411778
-------------------------
Free Energy: -62.184653
Zero Kelvin: -62.184653
Fermi Level: -11.76601
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.68052 1.00000 -37.09414 1.00000
1 -30.68610 1.00000 -30.53723 1.00000
2 -27.85091 1.00000 -27.78394 1.00000
3 -27.50935 1.00000 -27.25522 1.00000
4 -24.94607 1.00000 -24.77767 1.00000
5 -23.82913 1.00000 -23.67562 1.00000
6 -22.43416 1.00000 -22.31790 1.00000
7 -20.82555 1.00000 -20.75240 1.00000
8 -20.38797 1.00000 -20.27558 1.00000
9 -19.48016 1.00000 -18.95633 1.00000
10 -18.94929 1.00000 -18.82986 1.00000
11 -18.67980 1.00000 -18.65205 1.00000
12 -18.03709 1.00000 -17.98491 1.00000
13 -17.11940 1.00000 -17.06578 1.00000
14 -16.33735 1.00000 -16.29840 1.00000
15 -16.16800 1.00000 -15.33316 1.00000
16 -13.48114 1.00000 -13.27154 1.00000
17 -12.98036 1.00000 -10.55166 0.00000
18 -6.68785 0.00000 -6.23067 0.00000
19 -6.47740 0.00000 -6.07931 0.00000
20 -3.36912 0.00000 -3.24312 0.00000
21 -2.99778 0.00000 -2.74047 0.00000
22 -2.19588 0.00000 -2.09809 0.00000
23 -2.13363 0.00000 -1.98261 0.00000
24 -1.52665 0.00000 -1.32323 0.00000
25 -1.26332 0.00000 -1.17913 0.00000
26 -1.09944 0.00000 -1.00229 0.00000
27 -0.42017 0.00000 -0.35484 0.00000
28 -0.23993 0.00000 -0.16012 0.00000
29 -0.13896 0.00000 0.00730 0.00000
30 0.11999 0.00000 0.25102 0.00000
31 0.53990 0.00000 0.62857 0.00000
32 0.75371 0.00000 0.83265 0.00000
33 0.97457 0.00000 1.05264 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.321, 5.759, 4.148): 6.164 -5.600
1 ( 2.003, 3.617, 4.478): 4.917 -4.613
2 ( 5.022, 5.572, 4.287): 4.866 -4.645
3 ( 4.746, 2.836, 4.080): 3.558 -3.057
4 ( 5.061, 3.153, 4.461): 5.072 -4.870
5 ( 5.056, 4.366, 4.325): 5.242 -5.087
6 ( 4.010, 4.902, 4.290): 5.178 -5.047
7 ( 3.045, 3.036, 4.507): 5.232 -5.041
8 ( 2.895, 5.426, 4.107): 6.161 -5.839
9 ( 3.061, 1.843, 4.417): 4.957 -4.580
10 ( 6.094, 3.779, 4.361): 4.976 -4.651
11 ( 5.184, 1.974, 4.429): 4.900 -4.542
12 ( 2.774, 6.196, 3.851): 6.090 -5.579
13 ( 3.029, 4.213, 4.390): 5.173 -5.024
14 ( 4.106, 2.485, 4.446): 5.115 -4.891
15 ( 2.498, 5.602, 3.671): 6.020 -5.492
16 ( 4.502, 4.679, 4.127): 3.389 -2.895
17 ( 3.000, 3.461, 4.185): 3.449 -2.948
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.228, 5.711, 3.914): 6.232 -5.696
1 ( 5.027, 5.578, 4.278): 4.876 -4.658
2 ( 1.992, 3.614, 4.464): 4.938 -4.638
3 ( 5.076, 3.167, 4.329): 5.184 -5.009
4 ( 4.085, 2.482, 4.403): 5.156 -4.943
5 ( 3.056, 3.022, 4.500): 5.227 -5.036
6 ( 3.032, 4.212, 4.351): 5.213 -5.071
7 ( 4.009, 4.901, 4.248): 5.210 -5.084
8 ( 2.861, 5.351, 3.794): 5.584 -5.145
9 ( 6.093, 3.780, 4.366): 4.976 -4.651
10 ( 5.058, 4.361, 4.318): 5.243 -5.090
11 ( 5.198, 1.957, 4.397): 4.938 -4.586
12 ( 2.759, 6.201, 3.826): 6.104 -5.606
13 ( 3.063, 1.846, 4.433): 4.948 -4.569
14 ( 4.984, 4.209, 4.227): 3.280 -2.786
15 ( 2.798, 5.514, 4.305): 5.481 -4.984
16 ( 3.275, 2.930, 4.228): 3.357 -2.855
--------------------------------------------------
Total SIC energy : 11.59732
Stabilizing potential: 0.00000
Center of Charge: [ 4.00003718 4.26367958 4.25768104]
Total Magnetic Moment: 1.000000
Spin contamination: 0.183360 electrons
Local Magnetic Moments:
0 -0.095954420241
1 0.36266865021
2 -0.0507259831109
3 0.144180561366
4 0.11309293496
5 0.182209352638
6 0.00224929656372
7 -0.0108847352114
8 0.000835730971279
9 -0.00451753992463
10 -0.00544935399439
11 -0.00154121696383
12 0.363836722737
Forces in eV/Ang:
0 C 0.08340 -0.12275 0.03694
1 C 0.03854 0.14100 0.01404
2 C 0.35418 0.03190 0.13325
3 C 0.21067 0.09419 -0.01957
4 C 0.12693 -0.23614 -0.08124
5 C -0.14512 0.08796 -0.20415
6 H -0.02681 0.05039 0.14597
7 H -0.18975 0.27979 -0.07540
8 H 0.48092 0.21470 -0.13268
9 H 0.11086 0.08320 -0.19349
10 H -0.14784 -0.16639 -0.05594
11 H 0.07277 -0.11418 0.11059
12 O -0.17717 0.02820 -0.22569
Positions:
0 C 3.4041 2.4534 4.4058
1 C 4.7909 2.5333 4.3553
2 C 5.4085 3.7774 4.3178
3 C 4.7261 4.9375 4.2546
4 C 3.3380 4.8066 4.2078
5 C 2.6851 3.5824 4.4103
6 H 2.8998 1.5238 4.4249
7 H 5.4190 1.6664 4.4180
8 H 6.4555 3.7882 4.3889
9 H 5.1986 5.8974 4.2743
10 H 1.6232 3.6080 4.4840
11 H 2.9744 6.6142 3.7436
12 O 2.5473 5.7511 3.8997
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 23:46:05 +0.97 -59.747296 0 14 +1.0000
iter: 2 23:46:18 -0.35 -1.41 -63.049879 0 5 +1.0000
iter: 3 23:46:30 -1.18 -1.37 -63.571550 0 7 +1.0000
iter: 4 23:46:51 -0.31 -1.28 -61.800037 0 9 +1.0000
iter: 5 23:47:03 -0.72 -1.94 -62.096060 0 7 +1.0000
iter: 6 23:47:16 -1.06 -1.96 -62.304018 0 6 +1.0000
iter: 7 23:47:28 -1.75 -1.67 -62.328047 0 5 +1.0000
iter: 8 23:47:48 -2.26 -1.73 -62.294924 0 7 +1.0000
iter: 9 23:48:09 -1.57 -1.82 -62.185511 0 6 +1.0000
iter: 10 23:48:21 -2.32 -2.27 -62.212514 0 4 +1.0000
iter: 11 23:48:33 -2.08 -2.32 -62.200991 0 6 +1.0000
iter: 12 23:48:46 -2.66 -2.38 -62.205969 0 6 +1.0000
iter: 13 23:48:58 -2.71 -2.66 -62.206107 0 6 +1.0000
iter: 14 23:49:10 -2.85 -2.80 -62.208665 0 5 +1.0000
iter: 15 23:49:31 -2.93 -2.60 -62.209235 0 5 +1.0000
iter: 16 23:49:43 -3.18 -2.60 -62.212101 0 6 +1.0000
iter: 17 23:50:11 -3.05 -2.55 -62.214108 0 5 +1.0000
iter: 18 23:50:24 -3.25 -2.45 -62.215341 0 4 +1.0000
iter: 19 23:50:36 -3.47 -2.38 -62.216439 0 5 +1.0000
iter: 20 23:50:56 -3.43 -2.36 -62.213639 0 5 +1.0000
iter: 21 23:51:15 -3.81 -2.39 -62.216287 0 5 +1.0000
iter: 22 23:51:27 -3.94 -2.35 -62.213650 0 5 +1.0000
iter: 23 23:51:40 -2.41 -2.39 -62.202227 0 7 +1.0000
iter: 24 23:51:52 -2.45 -2.47 -62.211845 0 7 +1.0000
iter: 25 23:52:04 -3.29 -2.47 -62.210087 0 6 +1.0000
iter: 26 23:52:17 -2.93 -2.51 -62.216381 0 6 +1.0000
iter: 27 23:52:29 -3.04 -2.37 -62.211437 0 6 +1.0000
iter: 28 23:52:41 -3.48 -2.38 -62.210901 0 5 +1.0000
iter: 29 23:52:54 -3.78 -2.46 -62.210061 0 5 +1.0000
iter: 30 23:53:14 -2.96 -2.49 -62.207744 0 5 +1.0000
iter: 31 23:53:26 -3.37 -2.57 -62.207972 0 4 +1.0000
iter: 32 23:53:39 -2.90 -2.60 -62.207828 0 5 +1.0000
iter: 33 23:53:51 -3.04 -2.58 -62.207436 0 5 +1.0000
iter: 34 23:54:03 -3.12 -2.66 -62.207844 0 6 +1.0000
iter: 35 23:54:15 -3.17 -2.85 -62.207506 0 5 +1.0000
iter: 36 23:54:28 -3.66 -3.04 -62.208008 0 3 +1.0000
iter: 37 23:54:54 -3.71 -3.03 -62.208515 0 5 +1.0000
iter: 38 23:55:15 -3.86 -2.87 -62.208198 0 5 +1.0000
iter: 39 23:55:27 -4.41 -3.02 -62.208441 0 3 +1.0000
iter: 40 23:55:39 -3.95 -3.02 -62.208937 0 5 +1.0000
iter: 41 23:55:52 -3.92 -2.83 -62.208266 0 4 +1.0000
iter: 42 23:56:04 -4.42 -3.03 -62.208451 0 3 +1.0000
iter: 43 23:56:23 -3.19 -3.05 -62.207720 0 5 +1.0000
iter: 44 23:56:35 -3.89 -3.00 -62.208135 0 4 +1.0000
iter: 45 23:56:47 -3.62 -3.17 -62.207941 0 5 +1.0000
iter: 46 23:57:00 -4.36 -3.35 -62.208017 0 3 +1.0000
iter: 47 23:57:12 -4.05 -3.39 -62.208007 0 4 +1.0000
iter: 48 23:57:24 -4.75 -3.38 -62.208086 0 4 +1.0000
iter: 49 23:57:36 -5.17 -3.53 -62.208087 0 3 +1.0000
iter: 50 23:57:49 -5.34 -3.57 -62.208090 0 3 +1.0000
iter: 51 23:58:01 -4.83 -3.59 -62.208063 0 4 +1.0000
iter: 52 23:58:13 -5.23 -3.75 -62.208046 0 3 +1.0000
iter: 53 23:58:17 -5.57 -3.82 -62.208072 0 3 +1.0000
iter: 54 23:58:29 -5.88 -3.83 -62.208067 0 3 +1.0000
iter: 55 23:58:33 -6.04 -3.86 -62.208021 0 2 +1.0000
iter: 56 23:58:38 -6.30 -3.90 -62.208088 0 2 +1.0000
iter: 57 23:58:42 -6.07 -3.93 -62.208057 0 2 +1.0000
iter: 58 23:58:46 -6.23 -3.94 -62.208036 0 2 +1.0000
iter: 59 23:58:51 -5.62 -3.94 -62.208071 0 3 +1.0000
iter: 60 23:58:55 -6.22 -3.94 -62.208035 0 2 +1.0000
iter: 61 23:58:59 -5.64 -4.01 -62.208063 0 3 +1.0000
iter: 62 23:59:04 -5.02 -4.03 -62.208075 0 3 +1.0000
iter: 63 23:59:16 -5.66 -3.88 -62.208061 0 3 +1.0000
iter: 64 23:59:28 -6.03 -4.08 -62.208055 0 2 +1.0000
iter: 65 23:59:32 -6.63 -4.17 -62.208103 0 1 +1.0000
iter: 66 23:59:37 -6.14 -4.18 -62.208073 0 3 +1.0000
iter: 67 23:59:41 -6.11 -4.22 -62.208073 0 3 +1.0000
iter: 68 23:59:45 -6.62 -4.33 -62.208048 0 2 +1.0000
iter: 69 23:59:50 -7.20 -4.33 -62.208144 0 1 +1.0000
iter: 70 23:59:54 -7.22 -4.35 -62.208064 0 1 +1.0000
iter: 71 23:59:58 -7.44 -4.34 -62.207913 0 1 +1.0000
------------------------------------
Converged After 71 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +86.220564
Potential: -89.029726
External: +0.000000
XC: -60.814951
Entropy (-ST): -0.000000
Local: +1.416200
-------------------------
Free Energy: -62.207913
Zero Kelvin: -62.207913
Fermi Level: -11.77563
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.62507 1.00000 -37.03426 1.00000
1 -30.71234 1.00000 -30.56697 1.00000
2 -27.87350 1.00000 -27.80958 1.00000
3 -27.49199 1.00000 -27.23599 1.00000
4 -24.89812 1.00000 -24.73878 1.00000
5 -23.83488 1.00000 -23.68224 1.00000
6 -22.43036 1.00000 -22.31481 1.00000
7 -20.86376 1.00000 -20.78938 1.00000
8 -20.38865 1.00000 -20.27249 1.00000
9 -19.45335 1.00000 -18.95208 1.00000
10 -18.97175 1.00000 -18.81902 1.00000
11 -18.72005 1.00000 -18.69354 1.00000
12 -18.04068 1.00000 -17.97961 1.00000
13 -17.12400 1.00000 -17.07022 1.00000
14 -16.37539 1.00000 -16.32580 1.00000
15 -16.18215 1.00000 -15.35014 1.00000
16 -13.50588 1.00000 -13.28679 1.00000
17 -12.99813 1.00000 -10.55314 0.00000
18 -6.67567 0.00000 -6.22086 0.00000
19 -6.46779 0.00000 -6.06970 0.00000
20 -3.37129 0.00000 -3.24938 0.00000
21 -2.99178 0.00000 -2.73602 0.00000
22 -2.25798 0.00000 -2.14484 0.00000
23 -2.15005 0.00000 -2.01155 0.00000
24 -1.52551 0.00000 -1.31925 0.00000
25 -1.25350 0.00000 -1.17243 0.00000
26 -1.09849 0.00000 -0.99885 0.00000
27 -0.43540 0.00000 -0.36547 0.00000
28 -0.24584 0.00000 -0.16929 0.00000
29 -0.13249 0.00000 0.01700 0.00000
30 0.12660 0.00000 0.25437 0.00000
31 0.54322 0.00000 0.63631 0.00000
32 0.77959 0.00000 0.85654 0.00000
33 1.01999 0.00000 1.09214 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.333, 5.746, 4.115): 6.169 -5.619
1 ( 2.003, 3.605, 4.476): 4.911 -4.607
2 ( 5.022, 5.571, 4.276): 4.867 -4.646
3 ( 4.745, 2.834, 4.078): 3.564 -3.065
4 ( 5.068, 3.156, 4.458): 5.081 -4.878
5 ( 5.059, 4.367, 4.327): 5.247 -5.092
6 ( 4.013, 4.897, 4.285): 5.177 -5.045
7 ( 3.051, 3.038, 4.506): 5.232 -5.041
8 ( 2.906, 5.413, 4.063): 6.161 -5.841
9 ( 3.075, 1.847, 4.420): 4.968 -4.594
10 ( 6.097, 3.787, 4.355): 4.982 -4.657
11 ( 5.191, 1.981, 4.425): 4.908 -4.551
12 ( 2.794, 6.195, 3.840): 6.061 -5.547
13 ( 3.028, 4.209, 4.379): 5.173 -5.023
14 ( 4.115, 2.491, 4.447): 5.120 -4.897
15 ( 2.512, 5.611, 3.629): 6.027 -5.500
16 ( 4.512, 4.674, 4.113): 3.399 -2.909
17 ( 3.002, 3.463, 4.174): 3.455 -2.957
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.244, 5.706, 3.860): 6.231 -5.695
1 ( 5.027, 5.578, 4.265): 4.879 -4.661
2 ( 1.992, 3.602, 4.461): 4.933 -4.632
3 ( 5.083, 3.170, 4.329): 5.192 -5.018
4 ( 4.093, 2.487, 4.402): 5.163 -4.950
5 ( 3.062, 3.024, 4.499): 5.229 -5.039
6 ( 3.032, 4.207, 4.334): 5.215 -5.074
7 ( 4.013, 4.895, 4.242): 5.212 -5.087
8 ( 2.885, 5.348, 3.770): 5.613 -5.187
9 ( 6.096, 3.788, 4.359): 4.983 -4.657
10 ( 5.061, 4.361, 4.319): 5.249 -5.096
11 ( 5.204, 1.963, 4.393): 4.946 -4.597
12 ( 2.778, 6.201, 3.811): 6.076 -5.576
13 ( 3.078, 1.850, 4.436): 4.960 -4.584
14 ( 4.991, 4.202, 4.221): 3.285 -2.791
15 ( 2.794, 5.507, 4.276): 5.445 -4.940
16 ( 3.279, 2.932, 4.224): 3.360 -2.859
--------------------------------------------------
Total SIC energy : 11.56148
Stabilizing potential: 0.00000
Center of Charge: [ 4.01066701 4.27334792 4.26378609]
Total Magnetic Moment: 1.000000
Spin contamination: 0.185036 electrons
Local Magnetic Moments:
0 -0.095551078811
1 0.361579228895
2 -0.0531652471521
3 0.146998620088
4 0.112159022702
5 0.181470642349
6 0.00214386876629
7 -0.0107257979709
8 0.000926136502691
9 -0.00461716555489
10 -0.00548929727359
11 -0.00118529065643
12 0.365456358116
Forces in eV/Ang:
0 C 0.01706 -0.13389 0.01459
1 C 0.06796 0.15899 0.03297
2 C 0.43738 0.13556 0.11205
3 C 0.09751 0.08016 -0.02739
4 C -0.03168 -0.05440 -0.04439
5 C -0.10413 0.07251 -0.21749
6 H -0.11415 -0.14654 0.17667
7 H -0.11782 0.12863 -0.06276
8 H 0.60566 0.15803 -0.11415
9 H 0.13630 0.13326 -0.17095
10 H -0.06549 -0.09139 -0.08698
11 H -0.18393 -0.58715 0.08049
12 O 0.24309 0.52664 -0.29175
Positions:
0 C 3.4135 2.4592 4.4078
1 C 4.7979 2.5401 4.3544
2 C 5.4165 3.7806 4.3191
3 C 4.7297 4.9354 4.2522
4 C 3.3435 4.7997 4.1909
5 C 2.6829 3.5810 4.4006
6 H 2.9157 1.5303 4.4302
7 H 5.4231 1.6763 4.4120
8 H 6.4625 3.8039 4.3778
9 H 5.1988 5.8971 4.2523
10 H 1.6196 3.5867 4.4834
11 H 2.9979 6.6191 3.7572
12 O 2.5662 5.7510 3.8644
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | C CH |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 00:00:59 +0.97 -59.761602 0 14 +1.0000
iter: 2 00:01:11 -0.32 -1.42 -63.044764 0 5 +1.0000
iter: 3 00:01:24 -1.18 -1.38 -63.531007 0 7 +1.0000
iter: 4 00:01:58 -0.30 -1.30 -61.809833 0 9 +1.0000
iter: 5 00:02:11 -0.78 -1.99 -62.140625 0 7 +1.0000
iter: 6 00:02:23 -1.18 -1.98 -62.305878 0 6 +1.0000
iter: 7 00:02:35 -1.90 -1.74 -62.318123 0 5 +1.0000
iter: 8 00:02:56 -2.37 -1.80 -62.292303 0 7 +1.0000
iter: 9 00:03:23 -1.73 -1.89 -62.215284 0 6 +1.0000
iter: 10 00:03:35 -2.38 -2.31 -62.231501 0 4 +1.0000
iter: 11 00:03:47 -2.31 -2.40 -62.225390 0 6 +1.0000
iter: 12 00:04:00 -2.69 -2.44 -62.228597 0 6 +1.0000
iter: 13 00:04:12 -2.69 -2.55 -62.231192 0 6 +1.0000
iter: 14 00:04:24 -2.95 -2.51 -62.232304 0 5 +1.0000
iter: 15 00:05:00 -2.89 -2.55 -62.230482 0 5 +1.0000
iter: 16 00:05:13 -3.55 -2.62 -62.231179 0 3 +1.0000
iter: 17 00:05:32 -2.71 -2.64 -62.230344 0 6 +1.0000
iter: 18 00:05:44 -3.48 -2.59 -62.232507 0 5 +1.0000
iter: 19 00:06:04 -3.40 -2.53 -62.231387 0 5 +1.0000
iter: 20 00:06:17 -3.18 -2.57 -62.228997 0 5 +1.0000
iter: 21 00:06:29 -3.49 -2.81 -62.229365 0 4 +1.0000
iter: 22 00:06:41 -3.71 -2.88 -62.230059 0 5 +1.0000
iter: 23 00:06:54 -3.52 -2.86 -62.231127 0 5 +1.0000
iter: 24 00:07:06 -3.84 -2.70 -62.230888 0 4 +1.0000
iter: 25 00:07:34 -4.26 -2.76 -62.230945 0 3 +1.0000
iter: 26 00:08:10 -3.16 -2.74 -62.228695 0 5 +1.0000
iter: 27 00:08:23 -3.66 -2.91 -62.229411 0 3 +1.0000
iter: 28 00:08:59 -3.12 -2.93 -62.230086 0 5 +1.0000
iter: 29 00:09:11 -3.92 -2.85 -62.230167 0 4 +1.0000
iter: 30 00:09:23 -4.20 -2.90 -62.229632 0 4 +1.0000
iter: 31 00:09:35 -4.61 -3.03 -62.229639 0 3 +1.0000
iter: 32 00:10:00 -4.69 -3.06 -62.229778 0 4 +1.0000
iter: 33 00:10:34 -3.75 -3.05 -62.229346 0 4 +1.0000
iter: 34 00:10:46 -4.10 -3.27 -62.229600 0 2 +1.0000
iter: 35 00:11:14 -4.15 -3.22 -62.229642 0 4 +1.0000
iter: 36 00:11:33 -4.16 -3.18 -62.229870 0 3 +1.0000
iter: 37 00:11:52 -4.43 -3.06 -62.229944 0 3 +1.0000
iter: 38 00:12:19 -4.22 -3.05 -62.229587 0 4 +1.0000
iter: 39 00:12:31 -4.22 -3.24 -62.229525 0 4 +1.0000
iter: 40 00:12:44 -4.26 -3.52 -62.229569 0 4 +1.0000
iter: 41 00:12:56 -4.57 -3.57 -62.229649 0 3 +1.0000
iter: 42 00:13:08 -5.15 -3.51 -62.229667 0 3 +1.0000
iter: 43 00:13:32 -5.60 -3.54 -62.229651 0 3 +1.0000
iter: 44 00:14:00 -5.32 -3.49 -62.229631 0 3 +1.0000
iter: 45 00:14:12 -5.83 -3.56 -62.229594 0 2 +1.0000
iter: 46 00:14:24 -5.69 -3.53 -62.229645 0 3 +1.0000
iter: 47 00:14:28 -5.82 -3.56 -62.229664 0 3 +1.0000
iter: 48 00:14:33 -4.91 -3.55 -62.229650 0 4 +1.0000
iter: 49 00:14:53 -5.18 -3.50 -62.229712 0 2 +1.0000
iter: 50 00:15:25 -5.36 -3.46 -62.229725 0 2 +1.0000
iter: 51 00:15:37 -4.83 -3.44 -62.229618 0 4 +1.0000
iter: 52 00:15:48 -5.06 -3.62 -62.229629 0 3 +1.0000
iter: 53 00:16:00 -4.85 -3.67 -62.229646 0 4 +1.0000
iter: 54 00:16:13 -5.63 -3.75 -62.229561 0 2 +1.0000
iter: 55 00:16:17 -5.03 -3.70 -62.229720 0 3 +1.0000
iter: 56 00:16:29 -5.41 -3.55 -62.229696 0 2 +1.0000
iter: 57 00:16:41 -5.67 -3.51 -62.229642 0 3 +1.0000
iter: 58 00:16:52 -5.99 -3.54 -62.229600 0 2 +1.0000
iter: 59 00:17:05 -4.95 -3.60 -62.229605 0 4 +1.0000
iter: 60 00:17:16 -5.49 -3.87 -62.229701 0 2 +1.0000
iter: 61 00:17:37 -5.53 -3.90 -62.229619 0 3 +1.0000
iter: 62 00:17:49 -5.77 -4.07 -62.229647 0 3 +1.0000
iter: 63 00:18:09 -6.27 -4.30 -62.229588 0 2 +1.0000
iter: 64 00:18:20 -6.53 -4.47 -62.229597 0 1 +1.0000
iter: 65 00:18:25 -6.36 -4.48 -62.229598 0 2 +1.0000
iter: 66 00:18:29 -6.53 -4.36 -62.229609 0 1 +1.0000
iter: 67 00:18:41 -6.96 -4.22 -62.229639 0 1 +1.0000
iter: 68 00:18:45 -7.17 -4.22 -62.229752 0 1 +1.0000
iter: 69 00:18:49 -6.85 -4.25 -62.229660 0 2 +1.0000
iter: 70 00:18:54 -7.22 -4.36 -62.229672 0 1 +1.0000
iter: 71 00:18:58 -7.06 -4.40 -62.229659 0 2 +1.0000
iter: 72 00:19:02 -7.20 -4.45 -62.229693 0 1 +1.0000
iter: 73 00:19:07 -7.04 -4.45 -62.229606 0 2 +1.0000
iter: 74 00:19:11 -7.34 -4.51 -62.229583 0 1 +1.0000
iter: 75 00:19:15 -6.86 -4.52 -62.229642 0 2 +1.0000
iter: 76 00:19:19 -7.21 -4.60 -62.229609 0 2 +1.0000
iter: 77 00:19:24 -6.83 -4.66 -62.229651 0 2 +1.0000
iter: 78 00:19:28 -7.42 -4.97 -62.229567 0 1 +1.0000
------------------------------------
Converged After 78 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +87.155489
Potential: -89.742840
External: +0.000000
XC: -61.048152
Entropy (-ST): -0.000000
Local: +1.405936
-------------------------
Free Energy: -62.229567
Zero Kelvin: -62.229567
Fermi Level: -11.78897
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.58306 1.00000 -37.02792 1.00000
1 -30.74012 1.00000 -30.59685 1.00000
2 -27.89940 1.00000 -27.83736 1.00000
3 -27.49582 1.00000 -27.23948 1.00000
4 -24.89038 1.00000 -24.73536 1.00000
5 -23.85665 1.00000 -23.71297 1.00000
6 -22.45006 1.00000 -22.34208 1.00000
7 -20.89814 1.00000 -20.82313 1.00000
8 -20.38581 1.00000 -20.27842 1.00000
9 -19.42668 1.00000 -18.94795 1.00000
10 -18.97907 1.00000 -18.76506 1.00000
11 -18.77358 1.00000 -18.72784 1.00000
12 -18.02025 1.00000 -17.94898 1.00000
13 -17.12195 1.00000 -17.06626 1.00000
14 -16.41836 1.00000 -16.35942 1.00000
15 -16.19491 1.00000 -15.36468 1.00000
16 -13.52779 1.00000 -13.30486 1.00000
17 -13.01596 1.00000 -10.56198 0.00000
18 -6.67741 0.00000 -6.22172 0.00000
19 -6.46887 0.00000 -6.06956 0.00000
20 -3.35718 0.00000 -3.23705 0.00000
21 -2.98559 0.00000 -2.72320 0.00000
22 -2.26833 0.00000 -2.15877 0.00000
23 -2.17866 0.00000 -2.04201 0.00000
24 -1.52286 0.00000 -1.31548 0.00000
25 -1.24013 0.00000 -1.16341 0.00000
26 -1.10287 0.00000 -0.99831 0.00000
27 -0.44039 0.00000 -0.36828 0.00000
28 -0.23924 0.00000 -0.16603 0.00000
29 -0.12171 0.00000 0.02977 0.00000
30 0.12696 0.00000 0.25303 0.00000
31 0.54565 0.00000 0.64295 0.00000
32 0.81886 0.00000 0.89633 0.00000
33 1.05283 0.00000 1.12036 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.358, 5.740, 4.083): 6.142 -5.593
1 ( 2.002, 3.594, 4.470): 4.907 -4.601
2 ( 5.022, 5.570, 4.264): 4.865 -4.645
3 ( 4.747, 2.836, 4.078): 3.568 -3.069
4 ( 5.078, 3.160, 4.457): 5.088 -4.885
5 ( 5.065, 4.368, 4.329): 5.253 -5.097
6 ( 4.017, 4.891, 4.280): 5.176 -5.045
7 ( 3.055, 3.042, 4.504): 5.231 -5.039
8 ( 2.921, 5.406, 4.025): 6.165 -5.849
9 ( 3.088, 1.851, 4.425): 4.976 -4.606
10 ( 6.104, 3.797, 4.349): 4.986 -4.659
11 ( 5.197, 1.988, 4.421): 4.917 -4.563
12 ( 2.815, 6.197, 3.826): 6.065 -5.555
13 ( 3.026, 4.208, 4.365): 5.173 -5.024
14 ( 4.123, 2.499, 4.449): 5.123 -4.901
15 ( 2.522, 5.621, 3.591): 6.042 -5.519
16 ( 4.520, 4.669, 4.105): 3.407 -2.918
17 ( 3.005, 3.464, 4.163): 3.457 -2.960
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.270, 5.703, 3.798): 6.221 -5.688
1 ( 5.028, 5.577, 4.251): 4.879 -4.662
2 ( 1.990, 3.591, 4.456): 4.929 -4.627
3 ( 5.092, 3.174, 4.331): 5.199 -5.024
4 ( 4.101, 2.495, 4.402): 5.168 -4.957
5 ( 3.066, 3.027, 4.499): 5.227 -5.037
6 ( 3.030, 4.204, 4.315): 5.216 -5.075
7 ( 4.017, 4.889, 4.237): 5.214 -5.090
8 ( 2.914, 5.343, 3.774): 5.765 -5.378
9 ( 6.103, 3.798, 4.353): 4.986 -4.659
10 ( 5.067, 4.362, 4.318): 5.255 -5.102
11 ( 5.210, 1.971, 4.389): 4.956 -4.609
12 ( 2.805, 6.197, 3.786): 6.067 -5.567
13 ( 3.091, 1.855, 4.441): 4.968 -4.595
14 ( 4.998, 4.196, 4.226): 3.286 -2.792
15 ( 2.781, 5.522, 4.248): 5.295 -4.752
16 ( 3.280, 2.939, 4.218): 3.362 -2.864
--------------------------------------------------
Total SIC energy : 11.52838
Stabilizing potential: 0.00000
Center of Charge: [ 4.0254117 4.27266297 4.26893928]
Total Magnetic Moment: 1.000000
Spin contamination: 0.184499 electrons
Local Magnetic Moments:
0 -0.0930921562157
1 0.362677432998
2 -0.0556202990807
3 0.149889904057
4 0.11438128717
5 0.178183799021
6 0.0019777555572
7 -0.0106360960887
8 0.000971715078101
9 -0.00472705459145
10 -0.00546076516887
11 -0.000954341724447
12 0.36240881899
Forces in eV/Ang:
0 C -0.07038 -0.08615 -0.01022
1 C 0.08058 0.16457 0.05867
2 C 0.42802 0.21088 0.06689
3 C 0.07010 0.12056 -0.04778
4 C -0.19445 0.14320 -0.00620
5 C -0.00613 0.01129 -0.20978
6 H -0.17476 -0.29926 0.20054
7 H -0.02644 -0.02625 -0.04850
8 H 0.65192 0.09864 -0.08910
9 H 0.12082 0.13264 -0.13789
10 H 0.01515 0.00634 -0.12678
11 H -0.16149 -0.63100 -0.06012
12 O 0.18589 0.47192 -0.07058
Positions:
0 C 3.4149 2.4622 4.4092
1 C 4.8011 2.5499 4.3558
2 C 5.4309 3.7859 4.3237
3 C 4.7360 4.9374 4.2521
4 C 3.3480 4.7941 4.1823
5 C 2.6793 3.5801 4.3908
6 H 2.9175 1.5320 4.4378
7 H 5.4192 1.6854 4.4081
8 H 6.4805 3.8151 4.3702
9 H 5.2032 5.9004 4.2400
10 H 1.6154 3.5769 4.4799
11 H 3.0027 6.6088 3.7611
12 O 2.5760 5.7496 3.8524
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 00:20:28 +0.29 -61.687582 0 13 +1.0000
iter: 2 00:20:41 -0.99 -1.67 -62.423452 0 4 +1.0000
iter: 3 00:20:53 -1.83 -1.64 -62.533378 0 6 +1.0000
iter: 4 00:21:13 -0.91 -1.55 -62.141540 0 8 +1.0000
iter: 5 00:21:25 -1.55 -2.35 -62.241322 0 6 +1.0000
iter: 6 00:21:37 -1.91 -2.27 -62.274345 0 6 +1.0000
iter: 7 00:21:50 -2.53 -2.02 -62.275298 0 5 +1.0000
iter: 8 00:22:02 -2.98 -2.08 -62.268772 0 6 +1.0000
iter: 9 00:22:22 -2.66 -2.16 -62.255553 0 5 +1.0000
iter: 10 00:22:35 -2.83 -2.40 -62.253610 0 5 +1.0000
iter: 11 00:22:47 -2.19 -2.62 -62.252423 0 6 +1.0000
iter: 12 00:22:59 -2.76 -2.41 -62.254113 0 5 +1.0000
iter: 13 00:23:12 -2.88 -2.71 -62.253451 0 5 +1.0000
iter: 14 00:23:24 -3.03 -2.82 -62.254730 0 5 +1.0000
iter: 15 00:23:36 -3.63 -2.75 -62.254759 0 5 +1.0000
iter: 16 00:23:57 -3.14 -2.76 -62.253134 0 5 +1.0000
iter: 17 00:24:09 -2.79 -3.01 -62.255779 0 6 +1.0000
iter: 18 00:24:21 -3.30 -2.61 -62.257263 0 4 +1.0000
iter: 19 00:24:34 -2.74 -2.52 -62.251828 0 6 +1.0000
iter: 20 00:24:46 -3.56 -3.00 -62.254225 0 5 +1.0000
iter: 21 00:24:58 -3.31 -2.86 -62.253271 0 5 +1.0000
iter: 22 00:25:10 -3.80 -3.11 -62.253708 0 4 +1.0000
iter: 23 00:25:23 -3.68 -3.13 -62.253832 0 5 +1.0000
iter: 24 00:25:35 -3.50 -3.10 -62.253699 0 5 +1.0000
iter: 25 00:25:47 -3.78 -3.15 -62.253998 0 4 +1.0000
iter: 26 00:26:00 -4.04 -3.02 -62.254142 0 3 +1.0000
iter: 27 00:26:12 -3.65 -2.95 -62.253515 0 5 +1.0000
iter: 28 00:26:24 -4.24 -3.24 -62.253758 0 2 +1.0000
iter: 29 00:26:44 -3.47 -3.30 -62.254114 0 5 +1.0000
iter: 30 00:26:57 -4.18 -2.96 -62.254304 0 3 +1.0000
iter: 31 00:27:17 -4.61 -2.95 -62.254318 0 2 +1.0000
iter: 32 00:27:29 -4.94 -2.92 -62.254395 0 2 +1.0000
iter: 33 00:27:41 -3.48 -2.90 -62.253257 0 5 +1.0000
iter: 34 00:27:53 -3.96 -3.29 -62.253628 0 2 +1.0000
iter: 35 00:28:06 -3.69 -3.38 -62.253912 0 5 +1.0000
iter: 36 00:28:18 -4.49 -3.12 -62.253855 0 4 +1.0000
iter: 37 00:28:30 -5.03 -3.21 -62.253790 0 3 +1.0000
iter: 38 00:28:42 -5.17 -3.28 -62.253786 0 2 +1.0000
iter: 39 00:29:02 -4.10 -3.34 -62.253652 0 4 +1.0000
iter: 40 00:29:14 -4.63 -3.55 -62.253742 0 3 +1.0000
iter: 41 00:29:26 -5.03 -3.53 -62.253765 0 1 +1.0000
iter: 42 00:29:57 -5.22 -3.51 -62.253794 0 2 +1.0000
iter: 43 00:30:09 -5.32 -3.47 -62.253810 0 2 +1.0000
iter: 44 00:30:33 -5.57 -3.45 -62.253800 0 2 +1.0000
iter: 45 00:30:45 -5.54 -3.43 -62.253793 0 3 +1.0000
iter: 46 00:30:57 -5.60 -3.46 -62.253820 0 3 +1.0000
iter: 47 00:31:01 -5.64 -3.43 -62.253829 0 2 +1.0000
iter: 48 00:31:37 -5.69 -3.39 -62.253832 0 3 +1.0000
iter: 49 00:31:49 -4.00 -3.39 -62.253658 0 4 +1.0000
iter: 50 00:32:01 -4.61 -3.44 -62.253765 0 4 +1.0000
iter: 51 00:32:13 -4.61 -3.51 -62.253751 0 4 +1.0000
iter: 52 00:32:25 -4.96 -3.48 -62.253765 0 3 +1.0000
iter: 53 00:32:53 -5.34 -3.55 -62.253757 0 2 +1.0000
iter: 54 00:33:17 -5.13 -3.59 -62.253761 0 4 +1.0000
iter: 55 00:33:30 -5.37 -3.69 -62.253757 0 3 +1.0000
iter: 56 00:33:41 -5.60 -3.72 -62.253743 0 3 +1.0000
iter: 57 00:33:46 -6.21 -3.76 -62.253773 0 2 +1.0000
iter: 58 00:33:50 -5.85 -3.74 -62.253748 0 3 +1.0000
iter: 59 00:33:54 -5.91 -3.81 -62.253751 0 4 +1.0000
iter: 60 00:33:59 -6.45 -4.15 -62.253726 0 2 +1.0000
iter: 61 00:34:03 -6.02 -4.09 -62.253751 0 3 +1.0000
iter: 62 00:34:07 -6.40 -4.18 -62.253751 0 2 +1.0000
iter: 63 00:34:11 -6.71 -4.19 -62.253755 0 2 +1.0000
iter: 64 00:34:16 -6.49 -4.16 -62.253760 0 2 +1.0000
iter: 65 00:34:20 -6.41 -4.11 -62.253738 0 3 +1.0000
iter: 66 00:34:24 -6.71 -4.17 -62.253733 0 2 +1.0000
iter: 67 00:34:29 -6.85 -4.20 -62.253748 0 2 +1.0000
iter: 68 00:34:33 -7.29 -4.22 -62.253744 0 1 +1.0000
iter: 69 00:34:37 -7.66 -4.22 -62.253765 0 1 +1.0000
------------------------------------
Converged After 69 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +87.136651
Potential: -89.723003
External: +0.000000
XC: -61.068769
Entropy (-ST): -0.000000
Local: +1.401356
-------------------------
Free Energy: -62.253765
Zero Kelvin: -62.253765
Fermi Level: -11.78106
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.62189 1.00000 -37.07826 1.00000
1 -30.73401 1.00000 -30.58988 1.00000
2 -27.91948 1.00000 -27.85686 1.00000
3 -27.49083 1.00000 -27.23626 1.00000
4 -24.92965 1.00000 -24.77015 1.00000
5 -23.86117 1.00000 -23.72465 1.00000
6 -22.46687 1.00000 -22.36300 1.00000
7 -20.89414 1.00000 -20.82005 1.00000
8 -20.38461 1.00000 -20.28161 1.00000
9 -19.42930 1.00000 -18.93810 1.00000
10 -18.96749 1.00000 -18.78458 1.00000
11 -18.81115 1.00000 -18.72143 1.00000
12 -18.01591 1.00000 -17.94659 1.00000
13 -17.08961 1.00000 -17.03282 1.00000
14 -16.44759 1.00000 -16.39691 1.00000
15 -16.20243 1.00000 -15.36252 1.00000
16 -13.53707 1.00000 -13.31937 1.00000
17 -13.00507 1.00000 -10.55706 0.00000
18 -6.68875 0.00000 -6.23399 0.00000
19 -6.48153 0.00000 -6.08020 0.00000
20 -3.33975 0.00000 -3.21736 0.00000
21 -2.98423 0.00000 -2.71398 0.00000
22 -2.22447 0.00000 -2.12437 0.00000
23 -2.20487 0.00000 -2.06553 0.00000
24 -1.52236 0.00000 -1.31704 0.00000
25 -1.22591 0.00000 -1.15256 0.00000
26 -1.11667 0.00000 -1.00642 0.00000
27 -0.42982 0.00000 -0.35965 0.00000
28 -0.22324 0.00000 -0.15040 0.00000
29 -0.10996 0.00000 0.04206 0.00000
30 0.11744 0.00000 0.24153 0.00000
31 0.54705 0.00000 0.64837 0.00000
32 0.85256 0.00000 0.93459 0.00000
33 1.05254 0.00000 1.11734 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.364, 5.739, 4.067): 6.141 -5.590
1 ( 1.998, 3.590, 4.463): 4.905 -4.598
2 ( 5.025, 5.574, 4.257): 4.865 -4.644
3 ( 4.755, 2.847, 4.082): 3.566 -3.067
4 ( 5.087, 3.167, 4.460): 5.084 -4.882
5 ( 5.076, 4.373, 4.332): 5.251 -5.093
6 ( 4.023, 4.887, 4.278): 5.167 -5.036
7 ( 3.054, 3.043, 4.500): 5.231 -5.040
8 ( 2.927, 5.403, 4.018): 6.165 -5.850
9 ( 3.092, 1.853, 4.430): 4.973 -4.604
10 ( 6.119, 3.804, 4.347): 4.980 -4.648
11 ( 5.197, 1.996, 4.420): 4.926 -4.574
12 ( 2.824, 6.194, 3.821): 6.093 -5.590
13 ( 3.026, 4.205, 4.350): 5.179 -5.032
14 ( 4.126, 2.507, 4.451): 5.118 -4.898
15 ( 2.535, 5.621, 3.577): 6.042 -5.523
16 ( 4.522, 4.672, 4.105): 3.408 -2.917
17 ( 3.007, 3.455, 4.158): 3.452 -2.954
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.279, 5.700, 3.782): 6.227 -5.699
1 ( 5.031, 5.581, 4.243): 4.880 -4.662
2 ( 1.987, 3.586, 4.449): 4.926 -4.623
3 ( 5.101, 3.181, 4.335): 5.196 -5.020
4 ( 4.103, 2.504, 4.404): 5.162 -4.953
5 ( 3.065, 3.029, 4.498): 5.226 -5.036
6 ( 3.030, 4.201, 4.304): 5.217 -5.077
7 ( 4.022, 4.885, 4.233): 5.207 -5.083
8 ( 2.925, 5.342, 3.771): 5.794 -5.416
9 ( 6.117, 3.805, 4.350): 4.980 -4.648
10 ( 5.078, 4.367, 4.315): 5.254 -5.100
11 ( 5.209, 1.979, 4.386): 4.964 -4.621
12 ( 2.815, 6.194, 3.779): 6.096 -5.601
13 ( 3.094, 1.857, 4.447): 4.966 -4.594
14 ( 5.009, 4.192, 4.241): 3.281 -2.785
15 ( 2.786, 5.522, 4.234): 5.260 -4.707
16 ( 3.272, 2.948, 4.209): 3.367 -2.872
--------------------------------------------------
Total SIC energy : 11.51680
Stabilizing potential: 0.00000
Center of Charge: [ 4.03545815 4.26570664 4.26924942]
Total Magnetic Moment: 1.000000
Spin contamination: 0.182901 electrons
Local Magnetic Moments:
0 -0.0901968268981
1 0.363749670602
2 -0.0579657908416
3 0.152853864122
4 0.115923721561
5 0.172869637054
6 0.00187448082676
7 -0.0105192940239
8 0.00101941529374
9 -0.00485237018947
10 -0.00541004740442
11 -0.000608069932765
12 0.361261609831
Forces in eV/Ang:
0 C -0.02917 -0.04563 -0.02097
1 C 0.08150 0.15898 0.09022
2 C 0.21664 0.26203 0.00390
3 C 0.02103 0.02351 -0.05092
4 C -0.16974 0.29955 0.01837
5 C 0.08822 -0.03321 -0.14606
6 H -0.11084 -0.28490 0.19297
7 H 0.07911 -0.15639 -0.02860
8 H 0.45163 0.03985 -0.06542
9 H 0.07795 0.13497 -0.11706
10 H 0.06537 0.07744 -0.15958
11 H 0.11153 -0.11299 -0.14756
12 O -0.08457 -0.04070 0.09695
Positions:
0 C 3.4159 2.4600 4.4089
1 C 4.8048 2.5605 4.3574
2 C 5.4460 3.7941 4.3258
3 C 4.7407 4.9411 4.2490
4 C 3.3502 4.7921 4.1758
5 C 2.6790 3.5779 4.3812
6 H 2.9148 1.5267 4.4464
7 H 5.4180 1.6904 4.4052
8 H 6.5026 3.8229 4.3643
9 H 5.2080 5.9071 4.2304
10 H 1.6145 3.5741 4.4744
11 H 3.0097 6.5982 3.7619
12 O 2.5769 5.7455 3.8444
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 00:35:14 +0.02 -61.936387 0 13 +1.0000
iter: 2 00:35:26 -1.21 -1.74 -62.374830 0 4 +1.0000
iter: 3 00:35:39 -2.08 -1.70 -62.436856 0 5 +1.0000
iter: 4 00:35:51 -1.17 -1.62 -62.198832 0 7 +1.0000
iter: 5 00:36:03 -1.72 -2.34 -62.261671 0 6 +1.0000
iter: 6 00:36:16 -1.89 -2.32 -62.293466 0 6 +1.0000
iter: 7 00:36:28 -2.28 -1.99 -62.282683 0 5 +1.0000
iter: 8 00:36:40 -2.87 -2.15 -62.284048 0 6 +1.0000
iter: 9 00:36:53 -3.16 -2.17 -62.279175 0 5 +1.0000
iter: 10 00:37:13 -2.71 -2.26 -62.270842 0 5 +1.0000
iter: 11 00:37:25 -2.71 -2.52 -62.268752 0 5 +1.0000
iter: 12 00:37:38 -2.88 -2.80 -62.269908 0 5 +1.0000
iter: 13 00:37:50 -3.24 -3.05 -62.271095 0 3 +1.0000
iter: 14 00:38:10 -3.48 -2.90 -62.272028 0 5 +1.0000
iter: 15 00:38:23 -3.74 -2.82 -62.272442 0 3 +1.0000
iter: 16 00:38:49 -4.05 -2.73 -62.272786 0 3 +1.0000
iter: 17 00:39:17 -4.41 -2.71 -62.272771 0 3 +1.0000
iter: 18 00:39:30 -4.20 -2.71 -62.273126 0 4 +1.0000
iter: 19 00:40:02 -4.48 -2.66 -62.273228 0 3 +1.0000
iter: 20 00:40:25 -4.11 -2.64 -62.273495 0 5 +1.0000
iter: 21 00:40:37 -4.13 -2.60 -62.273160 0 5 +1.0000
iter: 22 00:41:05 -3.77 -2.61 -62.272092 0 5 +1.0000
iter: 23 00:41:17 -3.95 -2.64 -62.272036 0 5 +1.0000
iter: 24 00:41:30 -2.74 -2.65 -62.269552 0 5 +1.0000
iter: 25 00:41:42 -3.34 -2.76 -62.271184 0 4 +1.0000
iter: 26 00:42:02 -3.34 -2.86 -62.271202 0 4 +1.0000
iter: 27 00:42:15 -3.97 -2.90 -62.271514 0 5 +1.0000
iter: 28 00:42:27 -4.36 -2.94 -62.271326 0 4 +1.0000
iter: 29 00:42:39 -3.67 -2.97 -62.271051 0 4 +1.0000
iter: 30 00:42:51 -3.77 -2.99 -62.271280 0 4 +1.0000
iter: 31 00:43:04 -3.31 -3.03 -62.271813 0 4 +1.0000
iter: 32 00:43:16 -3.20 -2.84 -62.270491 0 5 +1.0000
iter: 33 00:43:28 -3.51 -3.41 -62.270981 0 4 +1.0000
iter: 34 00:43:40 -3.90 -3.15 -62.271175 0 4 +1.0000
iter: 35 00:44:16 -4.37 -3.24 -62.271229 0 3 +1.0000
iter: 36 00:44:43 -4.20 -3.25 -62.271251 0 4 +1.0000
iter: 37 00:44:56 -4.14 -3.44 -62.271355 0 4 +1.0000
iter: 38 00:45:08 -4.67 -3.25 -62.271398 0 3 +1.0000
iter: 39 00:45:38 -4.65 -3.27 -62.271304 0 3 +1.0000
iter: 40 00:45:50 -4.91 -3.28 -62.271380 0 3 +1.0000
iter: 41 00:46:03 -5.04 -3.25 -62.271267 0 4 +1.0000
iter: 42 00:46:15 -3.98 -3.27 -62.271160 0 4 +1.0000
iter: 43 00:46:27 -4.11 -3.31 -62.271184 0 4 +1.0000
iter: 44 00:46:39 -4.69 -3.43 -62.271123 0 4 +1.0000
iter: 45 00:47:07 -4.54 -3.50 -62.271155 0 4 +1.0000
iter: 46 00:47:20 -4.80 -3.48 -62.271183 0 4 +1.0000
iter: 47 00:47:32 -5.01 -3.64 -62.271184 0 3 +1.0000
iter: 48 00:47:44 -5.37 -3.61 -62.271181 0 3 +1.0000
iter: 49 00:47:56 -4.82 -3.64 -62.271214 0 4 +1.0000
iter: 50 00:48:09 -5.09 -3.62 -62.271197 0 3 +1.0000
iter: 51 00:48:21 -4.68 -3.74 -62.271184 0 3 +1.0000
iter: 52 00:48:33 -4.97 -3.74 -62.271179 0 3 +1.0000
iter: 53 00:48:45 -5.56 -4.05 -62.271137 0 1 +1.0000
iter: 54 00:48:57 -5.57 -4.07 -62.271171 0 3 +1.0000
iter: 55 00:49:01 -5.38 -4.06 -62.271173 0 3 +1.0000
iter: 56 00:49:05 -5.85 -4.02 -62.271188 0 3 +1.0000
iter: 57 00:49:10 -5.49 -4.16 -62.271194 0 3 +1.0000
iter: 58 00:49:14 -5.81 -4.03 -62.271173 0 3 +1.0000
iter: 59 00:49:26 -6.34 -4.28 -62.271208 0 2 +1.0000
iter: 60 00:49:30 -5.83 -4.24 -62.271176 0 3 +1.0000
iter: 61 00:49:34 -5.72 -4.15 -62.271189 0 3 +1.0000
iter: 62 00:49:39 -6.27 -4.33 -62.271170 0 2 +1.0000
iter: 63 00:49:43 -5.48 -4.28 -62.271188 0 3 +1.0000
iter: 64 00:49:47 -5.75 -4.12 -62.271192 0 3 +1.0000
iter: 65 00:49:52 -6.61 -4.59 -62.271160 0 1 +1.0000
iter: 66 00:49:56 -7.22 -4.55 -62.271158 0 1 +1.0000
iter: 67 00:50:00 -7.81 -4.59 -62.271158 0 1 +1.0000
------------------------------------
Converged After 67 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +85.705313
Potential: -88.639218
External: +0.000000
XC: -60.738278
Entropy (-ST): -0.000000
Local: +1.401025
-------------------------
Free Energy: -62.271158
Zero Kelvin: -62.271158
Fermi Level: -11.75884
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.66128 1.00000 -37.12352 1.00000
1 -30.69894 1.00000 -30.55389 1.00000
2 -27.91679 1.00000 -27.85345 1.00000
3 -27.44908 1.00000 -27.19617 1.00000
4 -24.92200 1.00000 -24.76390 1.00000
5 -23.83774 1.00000 -23.70276 1.00000
6 -22.44540 1.00000 -22.34305 1.00000
7 -20.86606 1.00000 -20.79266 1.00000
8 -20.36904 1.00000 -20.26765 1.00000
9 -19.43744 1.00000 -18.91208 1.00000
10 -18.93544 1.00000 -18.77821 1.00000
11 -18.80961 1.00000 -18.71430 1.00000
12 -18.02736 1.00000 -17.95811 1.00000
13 -17.02870 1.00000 -16.97024 1.00000
14 -16.46296 1.00000 -16.42055 1.00000
15 -16.19426 1.00000 -15.34900 1.00000
16 -13.53649 1.00000 -13.32616 1.00000
17 -12.97868 1.00000 -10.53900 0.00000
18 -6.70038 0.00000 -6.24545 0.00000
19 -6.49324 0.00000 -6.08991 0.00000
20 -3.34014 0.00000 -3.21570 0.00000
21 -2.98761 0.00000 -2.71709 0.00000
22 -2.24082 0.00000 -2.12998 0.00000
23 -2.21737 0.00000 -2.08822 0.00000
24 -1.52759 0.00000 -1.32604 0.00000
25 -1.22849 0.00000 -1.15638 0.00000
26 -1.12895 0.00000 -1.01569 0.00000
27 -0.42673 0.00000 -0.35851 0.00000
28 -0.22054 0.00000 -0.14534 0.00000
29 -0.09963 0.00000 0.05295 0.00000
30 0.09383 0.00000 0.21506 0.00000
31 0.54398 0.00000 0.64988 0.00000
32 0.86265 0.00000 0.95148 0.00000
33 1.02965 0.00000 1.09164 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.361, 5.736, 4.054): 6.146 -5.595
1 ( 1.997, 3.588, 4.454): 4.904 -4.597
2 ( 5.028, 5.580, 4.251): 4.858 -4.635
3 ( 4.767, 2.862, 4.084): 3.563 -3.062
4 ( 5.096, 3.176, 4.464): 5.075 -4.871
5 ( 5.087, 4.380, 4.333): 5.247 -5.087
6 ( 4.026, 4.887, 4.278): 5.155 -5.023
7 ( 3.053, 3.041, 4.497): 5.228 -5.036
8 ( 2.926, 5.399, 4.015): 6.165 -5.851
9 ( 3.093, 1.850, 4.435): 4.963 -4.591
10 ( 6.135, 3.812, 4.345): 4.966 -4.627
11 ( 5.198, 2.003, 4.419): 4.922 -4.573
12 ( 2.827, 6.188, 3.817): 6.102 -5.602
13 ( 3.028, 4.203, 4.336): 5.182 -5.036
14 ( 4.128, 2.513, 4.451): 5.111 -4.892
15 ( 2.543, 5.616, 3.568): 6.039 -5.522
16 ( 4.519, 4.677, 4.097): 3.409 -2.919
17 ( 3.011, 3.442, 4.154): 3.445 -2.946
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.280, 5.697, 3.773): 6.230 -5.704
1 ( 5.034, 5.587, 4.236): 4.874 -4.654
2 ( 1.986, 3.585, 4.441): 4.924 -4.620
3 ( 5.110, 3.189, 4.337): 5.187 -5.011
4 ( 4.106, 2.510, 4.405): 5.153 -4.944
5 ( 3.064, 3.027, 4.497): 5.222 -5.030
6 ( 3.031, 4.199, 4.295): 5.215 -5.075
7 ( 4.026, 4.885, 4.229): 5.199 -5.075
8 ( 2.927, 5.339, 3.767): 5.812 -5.438
9 ( 6.133, 3.813, 4.347): 4.966 -4.628
10 ( 5.089, 4.374, 4.314): 5.251 -5.095
11 ( 5.211, 1.986, 4.385): 4.960 -4.619
12 ( 2.818, 6.189, 3.775): 6.105 -5.615
13 ( 3.096, 1.853, 4.452): 4.955 -4.581
14 ( 5.019, 4.196, 4.245): 3.278 -2.781
15 ( 2.785, 5.518, 4.224): 5.244 -4.685
16 ( 3.268, 2.950, 4.199): 3.371 -2.878
--------------------------------------------------
Total SIC energy : 11.52853
Stabilizing potential: 0.00000
Center of Charge: [ 4.04775182 4.25986108 4.26916174]
Total Magnetic Moment: 1.000000
Spin contamination: 0.181837 electrons
Local Magnetic Moments:
0 -0.088444540488
1 0.364750748519
2 -0.0585220778185
3 0.153943385879
4 0.117393560956
5 0.16942287974
6 0.00182172008296
7 -0.010542442745
8 0.00104448007336
9 -0.00495210900796
10 -0.00535844633251
11 -0.000419049077276
12 0.359861890219
Forces in eV/Ang:
0 C -0.02044 0.05139 -0.01688
1 C 0.15708 -0.03020 0.08309
2 C 0.04772 0.19412 -0.01525
3 C 0.06396 0.08961 -0.05670
4 C -0.08166 0.19321 0.02096
5 C 0.15351 -0.09165 -0.09352
6 H 0.04140 -0.11954 0.16654
7 H 0.08115 -0.09300 -0.02137
8 H 0.11945 0.02471 -0.05662
9 H -0.00662 0.06145 -0.11005
10 H 0.10120 0.09339 -0.18579
11 H 0.14940 0.10226 -0.18602
12 O -0.11083 -0.12647 0.16664
Positions:
0 C 3.4174 2.4579 4.4081
1 C 4.8107 2.5648 4.3592
2 C 5.4557 3.8015 4.3258
3 C 4.7439 4.9463 4.2450
4 C 3.3501 4.7925 4.1716
5 C 2.6819 3.5755 4.3739
6 H 2.9151 1.5211 4.4541
7 H 5.4199 1.6920 4.4031
8 H 6.5167 3.8280 4.3597
9 H 5.2100 5.9120 4.2222
10 H 1.6166 3.5740 4.4679
11 H 3.0180 6.5933 3.7603
12 O 2.5755 5.7441 3.8392
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 00:50:37 -0.28 -62.103871 0 13 +1.0000
iter: 2 00:50:49 -1.49 -1.85 -62.338252 0 4 +1.0000
iter: 3 00:51:01 -2.35 -1.81 -62.373281 0 5 +1.0000
iter: 4 00:51:14 -1.40 -1.74 -62.233207 0 7 +1.0000
iter: 5 00:51:26 -1.96 -2.46 -62.274216 0 5 +1.0000
iter: 6 00:51:39 -2.09 -2.41 -62.294412 0 5 +1.0000
iter: 7 00:51:51 -2.32 -2.08 -62.280579 0 5 +1.0000
iter: 8 00:52:03 -3.04 -2.34 -62.285418 0 5 +1.0000
iter: 9 00:52:16 -3.60 -2.33 -62.286480 0 4 +1.0000
iter: 10 00:52:52 -2.72 -2.32 -62.277608 0 5 +1.0000
iter: 11 00:53:04 -2.80 -2.68 -62.279252 0 5 +1.0000
iter: 12 00:53:16 -2.69 -2.57 -62.278039 0 6 +1.0000
iter: 13 00:53:29 -3.10 -2.77 -62.278952 0 4 +1.0000
iter: 14 00:53:41 -3.06 -2.95 -62.280591 0 5 +1.0000
iter: 15 00:53:53 -3.31 -2.67 -62.281474 0 3 +1.0000
iter: 16 00:54:13 -3.14 -2.59 -62.278657 0 5 +1.0000
iter: 17 00:54:26 -3.71 -2.84 -62.279028 0 4 +1.0000
iter: 18 00:54:38 -4.12 -2.94 -62.279211 0 4 +1.0000
iter: 19 00:54:50 -3.36 -2.97 -62.280810 0 5 +1.0000
iter: 20 00:55:03 -3.86 -2.72 -62.280297 0 5 +1.0000
iter: 21 00:55:15 -4.44 -2.74 -62.280418 0 3 +1.0000
iter: 22 00:55:47 -3.22 -2.74 -62.278284 0 5 +1.0000
iter: 23 00:55:59 -3.43 -3.02 -62.278653 0 4 +1.0000
iter: 24 00:56:12 -3.77 -3.12 -62.278949 0 4 +1.0000
iter: 25 00:56:24 -3.92 -3.24 -62.279051 0 4 +1.0000
iter: 26 00:56:36 -4.65 -3.60 -62.279055 0 2 +1.0000
iter: 27 00:57:08 -4.99 -3.61 -62.279063 0 3 +1.0000
iter: 28 00:57:20 -5.23 -3.67 -62.279120 0 3 +1.0000
iter: 29 00:57:24 -5.72 -3.66 -62.279127 0 1 +1.0000
iter: 30 00:57:43 -5.37 -3.66 -62.279149 0 3 +1.0000
iter: 31 00:57:56 -5.85 -3.58 -62.279071 0 2 +1.0000
iter: 32 00:58:00 -5.68 -3.59 -62.279082 0 3 +1.0000
iter: 33 00:58:12 -6.12 -3.64 -62.279124 0 2 +1.0000
iter: 34 00:58:24 -5.54 -3.65 -62.279127 0 3 +1.0000
iter: 35 00:58:35 -5.93 -3.58 -62.279120 0 3 +1.0000
iter: 36 00:58:40 -6.38 -3.59 -62.279109 0 2 +1.0000
iter: 37 00:58:44 -6.95 -3.61 -62.279085 0 2 +1.0000
iter: 38 00:58:48 -6.68 -3.61 -62.279167 0 2 +1.0000
iter: 39 00:58:53 -5.79 -3.60 -62.279087 0 3 +1.0000
iter: 40 00:58:57 -5.00 -3.66 -62.279098 0 3 +1.0000
iter: 41 00:59:09 -5.44 -3.63 -62.279087 0 3 +1.0000
iter: 42 00:59:13 -4.68 -3.69 -62.279103 0 4 +1.0000
iter: 43 00:59:26 -5.10 -3.59 -62.279119 0 3 +1.0000
iter: 44 00:59:30 -5.71 -3.77 -62.279110 0 3 +1.0000
iter: 45 00:59:42 -5.24 -3.73 -62.279074 0 3 +1.0000
iter: 46 00:59:47 -5.73 -3.77 -62.279076 0 2 +1.0000
iter: 47 01:00:19 -5.56 -3.75 -62.279098 0 3 +1.0000
iter: 48 01:00:23 -6.25 -3.80 -62.279115 0 2 +1.0000
iter: 49 01:00:27 -6.29 -3.79 -62.279073 0 2 +1.0000
iter: 50 01:00:32 -6.51 -3.78 -62.279058 0 2 +1.0000
iter: 51 01:00:36 -6.20 -3.80 -62.279037 0 2 +1.0000
iter: 52 01:00:40 -6.47 -3.82 -62.279080 0 2 +1.0000
iter: 53 01:00:45 -5.61 -3.81 -62.279132 0 3 +1.0000
iter: 54 01:00:49 -6.04 -3.79 -62.279073 0 3 +1.0000
iter: 55 01:00:53 -6.46 -3.81 -62.279105 0 2 +1.0000
iter: 56 01:00:58 -6.32 -3.80 -62.279118 0 2 +1.0000
iter: 57 01:01:02 -6.33 -3.82 -62.279048 0 2 +1.0000
iter: 58 01:01:14 -6.60 -3.84 -62.279064 0 2 +1.0000
iter: 59 01:01:18 -5.85 -3.86 -62.279090 0 3 +1.0000
iter: 60 01:01:23 -6.37 -4.05 -62.279068 0 2 +1.0000
iter: 61 01:01:27 -6.14 -4.08 -62.279087 0 3 +1.0000
iter: 62 01:01:39 -6.49 -4.09 -62.279136 0 2 +1.0000
iter: 63 01:01:43 -6.56 -4.12 -62.279049 0 2 +1.0000
iter: 64 01:01:47 -6.93 -4.12 -62.279123 0 2 +1.0000
iter: 65 01:01:51 -7.50 -4.12 -62.279122 0 1 +1.0000
------------------------------------
Converged After 65 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.303172
Potential: -87.566898
External: +0.000000
XC: -60.414336
Entropy (-ST): -0.000000
Local: +1.398940
-------------------------
Free Energy: -62.279122
Zero Kelvin: -62.279122
Fermi Level: -11.73844
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.66915 1.00000 -37.13714 1.00000
1 -30.65571 1.00000 -30.51056 1.00000
2 -27.90417 1.00000 -27.84110 1.00000
3 -27.40453 1.00000 -27.15202 1.00000
4 -24.89902 1.00000 -24.74276 1.00000
5 -23.80653 1.00000 -23.67300 1.00000
6 -22.42138 1.00000 -22.31919 1.00000
7 -20.84046 1.00000 -20.76680 1.00000
8 -20.36673 1.00000 -20.26682 1.00000
9 -19.43509 1.00000 -18.90052 1.00000
10 -18.92190 1.00000 -18.75868 1.00000
11 -18.78736 1.00000 -18.70158 1.00000
12 -18.03327 1.00000 -17.96283 1.00000
13 -17.01715 1.00000 -16.95721 1.00000
14 -16.45276 1.00000 -16.41356 1.00000
15 -16.17466 1.00000 -15.33230 1.00000
16 -13.53705 1.00000 -13.33214 1.00000
17 -12.95639 1.00000 -10.52048 0.00000
18 -6.71671 0.00000 -6.24809 0.00000
19 -6.49537 0.00000 -6.10352 0.00000
20 -3.34690 0.00000 -3.22104 0.00000
21 -2.99158 0.00000 -2.72042 0.00000
22 -2.26394 0.00000 -2.13390 0.00000
23 -2.21595 0.00000 -2.10567 0.00000
24 -1.53126 0.00000 -1.33312 0.00000
25 -1.23128 0.00000 -1.16032 0.00000
26 -1.13738 0.00000 -1.02064 0.00000
27 -0.42525 0.00000 -0.35805 0.00000
28 -0.22412 0.00000 -0.14558 0.00000
29 -0.09056 0.00000 0.06285 0.00000
30 0.07616 0.00000 0.19654 0.00000
31 0.53918 0.00000 0.64646 0.00000
32 0.85432 0.00000 0.94951 0.00000
33 1.00419 0.00000 1.06472 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.356, 5.736, 4.045): 6.151 -5.600
1 ( 1.999, 3.587, 4.447): 4.902 -4.596
2 ( 5.029, 5.585, 4.246): 4.859 -4.634
3 ( 4.775, 2.867, 4.085): 3.559 -3.057
4 ( 5.104, 3.182, 4.465): 5.064 -4.859
5 ( 5.093, 4.387, 4.332): 5.242 -5.081
6 ( 4.027, 4.890, 4.276): 5.144 -5.011
7 ( 3.055, 3.040, 4.494): 5.229 -5.037
8 ( 2.923, 5.398, 4.014): 6.164 -5.850
9 ( 3.095, 1.847, 4.439): 4.954 -4.580
10 ( 6.145, 3.818, 4.342): 4.958 -4.615
11 ( 5.203, 2.006, 4.420): 4.923 -4.574
12 ( 2.829, 6.186, 3.813): 6.099 -5.600
13 ( 3.030, 4.201, 4.328): 5.182 -5.037
14 ( 4.132, 2.515, 4.452): 5.100 -4.881
15 ( 2.547, 5.614, 3.562): 6.034 -5.517
16 ( 4.521, 4.682, 4.089): 3.410 -2.920
17 ( 3.015, 3.434, 4.149): 3.445 -2.945
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.279, 5.697, 3.767): 6.231 -5.705
1 ( 5.036, 5.592, 4.229): 4.876 -4.655
2 ( 1.989, 3.583, 4.434): 4.921 -4.618
3 ( 5.118, 3.195, 4.339): 5.176 -5.000
4 ( 4.109, 2.511, 4.406): 5.142 -4.933
5 ( 3.066, 3.025, 4.496): 5.221 -5.028
6 ( 3.034, 4.197, 4.289): 5.213 -5.073
7 ( 4.027, 4.887, 4.225): 5.189 -5.065
8 ( 2.926, 5.338, 3.764): 5.824 -5.453
9 ( 6.144, 3.819, 4.345): 4.958 -4.615
10 ( 5.096, 4.380, 4.314): 5.247 -5.090
11 ( 5.216, 1.989, 4.385): 4.961 -4.620
12 ( 2.821, 6.186, 3.772): 6.103 -5.613
13 ( 3.098, 1.850, 4.456): 4.946 -4.570
14 ( 5.025, 4.201, 4.241): 3.276 -2.779
15 ( 2.783, 5.518, 4.218): 5.234 -4.671
16 ( 3.266, 2.951, 4.191): 3.378 -2.887
--------------------------------------------------
Total SIC energy : 11.54526
Stabilizing potential: 0.00000
Center of Charge: [ 4.05900532 4.25420188 4.26800075]
Total Magnetic Moment: 1.000000
Spin contamination: 0.181504 electrons
Local Magnetic Moments:
0 -0.0875799700683
1 0.368138505951
2 -0.0591442728401
3 0.154448712533
4 0.117787409679
5 0.166889033893
6 0.00178784703493
7 -0.0106214055737
8 0.00105069420947
9 -0.00500348012835
10 -0.00532832936048
11 -0.000394811986696
12 0.357970066657
Forces in eV/Ang:
0 C 0.13362 0.02069 0.01144
1 C 0.07393 0.03020 0.05600
2 C -0.09430 0.05735 -0.03461
3 C -0.00293 -0.01698 -0.02666
4 C 0.07716 0.09871 -0.00135
5 C 0.07807 -0.02408 -0.05770
6 H 0.13639 0.02974 0.14038
7 H 0.12013 -0.08080 -0.00601
8 H -0.08100 0.03736 -0.04702
9 H -0.01463 0.09615 -0.10138
10 H 0.13280 0.08267 -0.19484
11 H 0.07242 0.08555 -0.19369
12 O -0.02235 -0.06809 0.19051
Positions:
0 C 3.4217 2.4564 4.4080
1 C 4.8159 2.5675 4.3615
2 C 5.4598 3.8067 4.3251
3 C 4.7448 4.9491 4.2423
4 C 3.3507 4.7951 4.1694
5 C 2.6851 3.5747 4.3681
6 H 2.9186 1.5178 4.4616
7 H 5.4240 1.6906 4.4015
8 H 6.5240 3.8319 4.3557
9 H 5.2109 5.9166 4.2145
10 H 1.6206 3.5747 4.4603
11 H 3.0246 6.5918 3.7562
12 O 2.5749 5.7458 3.8381
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 01:02:20 -0.69 -62.209226 0 13 +1.0000
iter: 2 01:02:32 -1.87 -2.06 -62.304804 0 3 +1.0000
iter: 3 01:02:45 -2.74 -2.01 -62.316911 0 5 +1.0000
iter: 4 01:03:05 -1.97 -1.95 -62.271946 0 7 +1.0000
iter: 5 01:03:18 -2.37 -2.54 -62.282156 0 5 +1.0000
iter: 6 01:03:30 -2.38 -2.61 -62.291178 0 5 +1.0000
iter: 7 01:03:42 -2.73 -2.26 -62.288838 0 5 +1.0000
iter: 8 01:03:55 -3.37 -2.43 -62.290084 0 5 +1.0000
iter: 9 01:04:15 -3.23 -2.44 -62.286112 0 5 +1.0000
iter: 10 01:04:27 -3.78 -2.68 -62.286620 0 4 +1.0000
iter: 11 01:04:54 -2.79 -2.74 -62.283467 0 5 +1.0000
iter: 12 01:05:06 -3.48 -3.08 -62.285145 0 4 +1.0000
iter: 13 01:05:19 -3.39 -3.31 -62.285683 0 5 +1.0000
iter: 14 01:05:31 -3.62 -2.95 -62.285200 0 5 +1.0000
iter: 15 01:05:43 -3.53 -3.21 -62.286088 0 5 +1.0000
iter: 16 01:05:55 -3.70 -2.90 -62.286683 0 3 +1.0000
iter: 17 01:06:16 -3.85 -2.78 -62.285960 0 4 +1.0000
iter: 18 01:06:28 -4.51 -2.87 -62.286254 0 2 +1.0000
iter: 19 01:06:47 -4.67 -2.87 -62.286252 0 3 +1.0000
iter: 20 01:07:10 -4.86 -2.85 -62.286171 0 3 +1.0000
iter: 21 01:07:22 -2.83 -2.85 -62.283983 0 5 +1.0000
iter: 22 01:07:35 -3.54 -3.02 -62.285414 0 4 +1.0000
iter: 23 01:07:55 -3.48 -3.13 -62.285163 0 5 +1.0000
iter: 24 01:08:07 -4.12 -3.44 -62.285409 0 3 +1.0000
iter: 25 01:08:19 -4.53 -3.29 -62.285290 0 4 +1.0000
iter: 26 01:08:32 -5.11 -3.54 -62.285304 0 3 +1.0000
iter: 27 01:08:44 -5.24 -3.63 -62.285298 0 3 +1.0000
iter: 28 01:08:55 -5.41 -3.67 -62.285316 0 2 +1.0000
iter: 29 01:09:08 -5.62 -3.70 -62.285351 0 3 +1.0000
iter: 30 01:09:20 -5.27 -3.74 -62.285363 0 3 +1.0000
iter: 31 01:09:31 -5.63 -3.75 -62.285320 0 3 +1.0000
iter: 32 01:09:44 -5.75 -3.82 -62.285316 0 3 +1.0000
iter: 33 01:09:48 -5.41 -3.95 -62.285307 0 3 +1.0000
iter: 34 01:10:00 -5.73 -4.11 -62.285336 0 3 +1.0000
iter: 35 01:10:05 -6.27 -4.25 -62.285378 0 2 +1.0000
iter: 36 01:10:09 -6.09 -4.28 -62.285328 0 3 +1.0000
iter: 37 01:10:20 -6.01 -4.04 -62.285328 0 3 +1.0000
iter: 38 01:10:25 -6.48 -4.20 -62.285358 0 2 +1.0000
iter: 39 01:10:29 -6.75 -4.22 -62.285356 0 2 +1.0000
iter: 40 01:10:33 -6.59 -4.23 -62.285351 0 2 +1.0000
iter: 41 01:10:38 -7.00 -4.28 -62.285350 0 1 +1.0000
iter: 42 01:10:42 -6.46 -4.29 -62.285312 0 2 +1.0000
iter: 43 01:10:46 -6.22 -4.26 -62.285342 0 2 +1.0000
iter: 44 01:10:58 -6.29 -4.28 -62.285304 0 2 +1.0000
iter: 45 01:11:02 -6.95 -4.30 -62.285334 0 2 +1.0000
iter: 46 01:11:06 -6.33 -4.35 -62.285359 0 2 +1.0000
iter: 47 01:11:11 -6.94 -4.34 -62.285329 0 2 +1.0000
iter: 48 01:11:15 -7.17 -4.43 -62.285344 0 2 +1.0000
iter: 49 01:11:19 -6.77 -4.37 -62.285321 0 2 +1.0000
iter: 50 01:11:24 -7.31 -4.50 -62.285318 0 1 +1.0000
iter: 51 01:11:28 -6.92 -4.51 -62.285325 0 2 +1.0000
iter: 52 01:11:32 -7.25 -4.46 -62.285319 0 2 +1.0000
iter: 53 01:11:36 -7.41 -4.58 -62.285353 0 2 +1.0000
------------------------------------
Converged After 53 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.514103
Potential: -86.974371
External: +0.000000
XC: -60.223824
Entropy (-ST): -0.000000
Local: +1.398739
-------------------------
Free Energy: -62.285353
Zero Kelvin: -62.285353
Fermi Level: -11.73255
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.67963 1.00000 -37.15019 1.00000
1 -30.63657 1.00000 -30.49136 1.00000
2 -27.89193 1.00000 -27.82845 1.00000
3 -27.38750 1.00000 -27.13552 1.00000
4 -24.88257 1.00000 -24.72828 1.00000
5 -23.79694 1.00000 -23.66291 1.00000
6 -22.40472 1.00000 -22.30277 1.00000
7 -20.82929 1.00000 -20.75563 1.00000
8 -20.35760 1.00000 -20.25788 1.00000
9 -19.44030 1.00000 -18.88585 1.00000
10 -18.90576 1.00000 -18.74309 1.00000
11 -18.77134 1.00000 -18.69745 1.00000
12 -18.04654 1.00000 -17.97722 1.00000
13 -17.00438 1.00000 -16.94312 1.00000
14 -16.44041 1.00000 -16.40390 1.00000
15 -16.16823 1.00000 -15.32773 1.00000
16 -13.53494 1.00000 -13.33232 1.00000
17 -12.94899 1.00000 -10.51610 0.00000
18 -6.71927 0.00000 -6.24892 0.00000
19 -6.49590 0.00000 -6.10469 0.00000
20 -3.35032 0.00000 -3.22447 0.00000
21 -2.98392 0.00000 -2.71350 0.00000
22 -2.27460 0.00000 -2.14790 0.00000
23 -2.22892 0.00000 -2.11443 0.00000
24 -1.53382 0.00000 -1.33760 0.00000
25 -1.23710 0.00000 -1.16552 0.00000
26 -1.13856 0.00000 -1.02112 0.00000
27 -0.42403 0.00000 -0.35781 0.00000
28 -0.22942 0.00000 -0.14907 0.00000
29 -0.08655 0.00000 0.06675 0.00000
30 0.06594 0.00000 0.18600 0.00000
31 0.54155 0.00000 0.64906 0.00000
32 0.84374 0.00000 0.94396 0.00000
33 0.98308 0.00000 1.04380 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.355, 5.739, 4.044): 6.152 -5.600
1 ( 2.002, 3.587, 4.439): 4.904 -4.601
2 ( 5.030, 5.589, 4.241): 4.854 -4.628
3 ( 4.780, 2.871, 4.088): 3.555 -3.052
4 ( 5.109, 3.186, 4.466): 5.060 -4.855
5 ( 5.096, 4.391, 4.331): 5.241 -5.080
6 ( 4.028, 4.893, 4.276): 5.141 -5.008
7 ( 3.058, 3.039, 4.492): 5.225 -5.032
8 ( 2.922, 5.399, 4.013): 6.165 -5.850
9 ( 3.099, 1.845, 4.444): 4.949 -4.574
10 ( 6.150, 3.824, 4.340): 4.952 -4.606
11 ( 5.208, 2.008, 4.420): 4.917 -4.568
12 ( 2.832, 6.186, 3.811): 6.098 -5.598
13 ( 3.032, 4.202, 4.322): 5.180 -5.036
14 ( 4.136, 2.515, 4.453): 5.098 -4.879
15 ( 2.547, 5.615, 3.561): 6.034 -5.516
16 ( 4.521, 4.685, 4.083): 3.411 -2.922
17 ( 3.018, 3.432, 4.146): 3.444 -2.944
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.278, 5.699, 3.765): 6.231 -5.705
1 ( 5.036, 5.596, 4.223): 4.872 -4.650
2 ( 1.992, 3.583, 4.427): 4.923 -4.622
3 ( 5.122, 3.199, 4.341): 5.172 -4.995
4 ( 4.114, 2.512, 4.409): 5.139 -4.930
5 ( 3.069, 3.024, 4.495): 5.216 -5.023
6 ( 3.036, 4.198, 4.285): 5.210 -5.071
7 ( 4.028, 4.890, 4.223): 5.188 -5.064
8 ( 2.925, 5.339, 3.764): 5.831 -5.461
9 ( 6.149, 3.825, 4.343): 4.952 -4.607
10 ( 5.099, 4.384, 4.315): 5.247 -5.089
11 ( 5.221, 1.990, 4.385): 4.955 -4.614
12 ( 2.823, 6.187, 3.769): 6.101 -5.612
13 ( 3.102, 1.848, 4.460): 4.941 -4.564
14 ( 5.027, 4.209, 4.237): 3.277 -2.780
15 ( 2.783, 5.520, 4.216): 5.228 -4.663
16 ( 3.271, 2.948, 4.186): 3.380 -2.889
--------------------------------------------------
Total SIC energy : 11.55715
Stabilizing potential: 0.00000
Center of Charge: [ 4.06715653 4.25369962 4.26474133]
Total Magnetic Moment: 1.000000
Spin contamination: 0.181620 electrons
Local Magnetic Moments:
0 -0.0882625267402
1 0.368316633766
2 -0.0588140100068
3 0.153110210291
4 0.117830695711
5 0.167982843176
6 0.0018041884271
7 -0.0107211123527
8 0.00106686292745
9 -0.00500522472843
10 -0.00533488806195
11 -0.000514379908272
12 0.3585407075
Forces in eV/Ang:
0 C 0.09555 0.06385 0.03950
1 C 0.09227 -0.03871 0.02986
2 C -0.06117 -0.05470 -0.04068
3 C 0.00674 0.06147 -0.01632
4 C 0.10285 -0.03383 -0.00328
5 C 0.14742 -0.02001 -0.03215
6 H 0.19058 0.11846 0.11217
7 H 0.09220 0.02625 0.00284
8 H -0.21197 0.05632 -0.05052
9 H -0.04054 0.04302 -0.09265
10 H 0.09065 0.06555 -0.18831
11 H 0.01981 0.07470 -0.18473
12 O 0.04229 -0.02054 0.19564
Positions:
0 C 3.4338 2.4562 4.4094
1 C 4.8304 2.5710 4.3679
2 C 5.4675 3.8167 4.3227
3 C 4.7466 4.9569 4.2367
4 C 3.3521 4.8011 4.1653
5 C 2.6965 3.5737 4.3547
6 H 2.9332 1.5139 4.4810
7 H 5.4358 1.6873 4.3979
8 H 6.5336 3.8425 4.3454
9 H 5.2110 5.9259 4.1941
10 H 1.6311 3.5761 4.4387
11 H 3.0398 6.5921 3.7434
12 O 2.5774 5.7530 3.8388
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 01:12:05 +0.13 -61.813306 0 14 +1.0000
iter: 2 01:12:17 -1.07 -1.66 -62.415992 0 4 +1.0000
iter: 3 01:12:30 -1.95 -1.62 -62.489641 0 6 +1.0000
iter: 4 01:12:50 -1.20 -1.56 -62.223772 0 8 +1.0000
iter: 5 01:13:02 -1.63 -2.19 -62.282301 0 6 +1.0000
iter: 6 01:13:15 -1.72 -2.28 -62.325958 0 6 +1.0000
iter: 7 01:13:27 -2.15 -1.95 -62.331786 0 5 +1.0000
iter: 8 01:13:40 -2.71 -2.03 -62.324949 0 5 +1.0000
iter: 9 01:13:52 -2.26 -2.09 -62.295593 0 6 +1.0000
iter: 10 01:14:04 -2.97 -2.47 -62.303790 0 4 +1.0000
iter: 11 01:14:17 -2.27 -2.45 -62.293358 0 6 +1.0000
iter: 12 01:14:29 -2.82 -2.54 -62.297822 0 5 +1.0000
iter: 13 01:14:41 -3.13 -2.92 -62.299149 0 4 +1.0000
iter: 14 01:15:01 -3.25 -2.81 -62.300764 0 5 +1.0000
iter: 15 01:15:21 -3.55 -2.73 -62.299921 0 5 +1.0000
iter: 16 01:15:33 -3.49 -2.81 -62.301868 0 5 +1.0000
iter: 17 01:15:53 -3.31 -2.66 -62.303855 0 5 +1.0000
iter: 18 01:16:05 -3.55 -2.58 -62.303921 0 4 +1.0000
iter: 19 01:16:26 -3.81 -2.53 -62.302163 0 5 +1.0000
iter: 20 01:16:38 -3.41 -2.58 -62.299354 0 5 +1.0000
iter: 21 01:16:50 -3.81 -2.72 -62.301224 0 5 +1.0000
iter: 22 01:17:03 -3.41 -2.62 -62.299088 0 5 +1.0000
iter: 23 01:17:15 -2.95 -2.79 -62.298000 0 6 +1.0000
iter: 24 01:17:27 -3.31 -2.83 -62.299024 0 5 +1.0000
iter: 25 01:17:47 -3.53 -2.87 -62.299184 0 5 +1.0000
iter: 26 01:18:00 -4.40 -2.98 -62.299334 0 4 +1.0000
iter: 27 01:18:28 -3.56 -2.96 -62.299816 0 5 +1.0000
iter: 28 01:18:40 -3.76 -2.83 -62.300235 0 5 +1.0000
iter: 29 01:18:52 -4.08 -2.86 -62.300218 0 3 +1.0000
iter: 30 01:19:04 -4.01 -2.84 -62.299782 0 5 +1.0000
iter: 31 01:19:17 -4.22 -2.90 -62.299577 0 4 +1.0000
iter: 32 01:19:29 -4.60 -2.94 -62.299682 0 4 +1.0000
iter: 33 01:19:41 -4.20 -2.96 -62.300404 0 4 +1.0000
iter: 34 01:19:53 -3.46 -2.82 -62.298668 0 5 +1.0000
iter: 35 01:20:06 -4.14 -3.08 -62.299445 0 4 +1.0000
iter: 36 01:20:18 -3.42 -3.01 -62.298894 0 5 +1.0000
iter: 37 01:20:30 -3.97 -3.15 -62.299243 0 5 +1.0000
iter: 38 01:20:42 -4.80 -3.22 -62.299239 0 2 +1.0000
iter: 39 01:21:22 -5.14 -3.21 -62.299270 0 2 +1.0000
iter: 40 01:21:35 -3.86 -3.23 -62.299438 0 4 +1.0000
iter: 41 01:21:47 -4.50 -3.08 -62.299405 0 4 +1.0000
iter: 42 01:21:59 -4.17 -3.18 -62.299157 0 4 +1.0000
iter: 43 01:22:11 -4.53 -3.56 -62.299206 0 3 +1.0000
iter: 44 01:22:23 -4.59 -3.68 -62.299244 0 3 +1.0000
iter: 45 01:22:46 -4.88 -3.54 -62.299269 0 3 +1.0000
iter: 46 01:22:59 -4.92 -3.61 -62.299244 0 3 +1.0000
iter: 47 01:23:11 -4.96 -3.73 -62.299250 0 3 +1.0000
iter: 48 01:23:23 -5.52 -3.70 -62.299263 0 3 +1.0000
iter: 49 01:23:35 -5.02 -3.72 -62.299247 0 3 +1.0000
iter: 50 01:23:39 -5.58 -4.00 -62.299323 0 1 +1.0000
iter: 51 01:23:43 -5.47 -3.98 -62.299265 0 3 +1.0000
iter: 52 01:23:48 -6.16 -3.99 -62.299331 0 2 +1.0000
iter: 53 01:23:59 -6.50 -4.02 -62.299271 0 2 +1.0000
iter: 54 01:24:03 -6.13 -4.06 -62.299280 0 2 +1.0000
iter: 55 01:24:08 -5.46 -3.94 -62.299260 0 3 +1.0000
iter: 56 01:24:12 -5.98 -4.62 -62.299252 0 2 +1.0000
iter: 57 01:24:16 -6.48 -4.51 -62.299328 0 1 +1.0000
iter: 58 01:24:21 -6.79 -4.48 -62.299215 0 1 +1.0000
iter: 59 01:24:25 -7.02 -4.40 -62.299274 0 1 +1.0000
iter: 60 01:24:37 -7.54 -4.33 -62.299236 0 1 +1.0000
------------------------------------
Converged After 60 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +82.526751
Potential: -86.234560
External: +0.000000
XC: -59.986798
Entropy (-ST): -0.000000
Local: +1.395371
-------------------------
Free Energy: -62.299236
Zero Kelvin: -62.299236
Fermi Level: -11.72927
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.69929 1.00000 -37.17530 1.00000
1 -30.60631 1.00000 -30.46057 1.00000
2 -27.86654 1.00000 -27.80174 1.00000
3 -27.37136 1.00000 -27.12052 1.00000
4 -24.86632 1.00000 -24.71405 1.00000
5 -23.78316 1.00000 -23.64857 1.00000
6 -22.38993 1.00000 -22.28772 1.00000
7 -20.80582 1.00000 -20.73223 1.00000
8 -20.35513 1.00000 -20.25574 1.00000
9 -19.45527 1.00000 -18.86424 1.00000
10 -18.88450 1.00000 -18.72021 1.00000
11 -18.74525 1.00000 -18.69661 1.00000
12 -18.05869 1.00000 -17.99398 1.00000
13 -17.01316 1.00000 -16.94955 1.00000
14 -16.40546 1.00000 -16.37234 1.00000
15 -16.15683 1.00000 -15.32335 1.00000
16 -13.53061 1.00000 -13.33301 1.00000
17 -12.94326 1.00000 -10.51529 0.00000
18 -6.71711 0.00000 -6.25020 0.00000
19 -6.49628 0.00000 -6.10007 0.00000
20 -3.35512 0.00000 -3.23029 0.00000
21 -2.95807 0.00000 -2.68773 0.00000
22 -2.29152 0.00000 -2.16369 0.00000
23 -2.24176 0.00000 -2.12747 0.00000
24 -1.53587 0.00000 -1.34342 0.00000
25 -1.24466 0.00000 -1.17445 0.00000
26 -1.13905 0.00000 -1.01617 0.00000
27 -0.41951 0.00000 -0.35472 0.00000
28 -0.24059 0.00000 -0.15646 0.00000
29 -0.07781 0.00000 0.07435 0.00000
30 0.05560 0.00000 0.17551 0.00000
31 0.54679 0.00000 0.65073 0.00000
32 0.81006 0.00000 0.91971 0.00000
33 0.94615 0.00000 1.01179 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.359, 5.750, 4.045): 6.152 -5.598
1 ( 2.011, 3.586, 4.419): 4.903 -4.604
2 ( 5.030, 5.597, 4.228): 4.850 -4.622
3 ( 4.794, 2.878, 4.095): 3.547 -3.042
4 ( 5.121, 3.192, 4.467): 5.054 -4.849
5 ( 5.100, 4.399, 4.329): 5.236 -5.074
6 ( 4.030, 4.901, 4.274): 5.138 -5.003
7 ( 3.069, 3.040, 4.487): 5.220 -5.029
8 ( 2.922, 5.404, 4.013): 6.168 -5.853
9 ( 3.113, 1.843, 4.455): 4.942 -4.566
10 ( 6.158, 3.835, 4.333): 4.950 -4.601
11 ( 5.222, 2.009, 4.422): 4.909 -4.558
12 ( 2.839, 6.190, 3.806): 6.095 -5.594
13 ( 3.039, 4.204, 4.311): 5.181 -5.038
14 ( 4.150, 2.517, 4.457): 5.094 -4.875
15 ( 2.547, 5.621, 3.562): 6.034 -5.515
16 ( 4.519, 4.694, 4.075): 3.413 -2.924
17 ( 3.030, 3.426, 4.138): 3.446 -2.946
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.281, 5.709, 3.765): 6.232 -5.704
1 ( 5.037, 5.605, 4.209): 4.869 -4.646
2 ( 2.002, 3.582, 4.408): 4.920 -4.624
3 ( 5.134, 3.205, 4.345): 5.165 -4.986
4 ( 4.127, 2.513, 4.415): 5.134 -4.924
5 ( 3.080, 3.025, 4.493): 5.209 -5.017
6 ( 3.043, 4.200, 4.275): 5.210 -5.071
7 ( 4.030, 4.897, 4.218): 5.188 -5.063
8 ( 2.925, 5.344, 3.765): 5.844 -5.476
9 ( 6.157, 3.836, 4.336): 4.950 -4.601
10 ( 5.103, 4.393, 4.315): 5.242 -5.084
11 ( 5.235, 1.992, 4.385): 4.947 -4.604
12 ( 2.831, 6.191, 3.766): 6.100 -5.609
13 ( 3.115, 1.847, 4.471): 4.934 -4.557
14 ( 5.031, 4.220, 4.230): 3.278 -2.780
15 ( 2.785, 5.526, 4.216): 5.218 -4.650
16 ( 3.282, 2.946, 4.175): 3.387 -2.900
--------------------------------------------------
Total SIC energy : 11.57358
Stabilizing potential: 0.00000
Center of Charge: [ 4.08500528 4.25275891 4.25427892]
Total Magnetic Moment: 1.000000
Spin contamination: 0.181499 electrons
Local Magnetic Moments:
0 -0.088449182101
1 0.369199011516
2 -0.0583050620614
3 0.151457263842
4 0.117691596934
5 0.168256357015
6 0.00179533817871
7 -0.0109388703453
8 0.00105649232665
9 -0.00500989351893
10 -0.00533504829577
11 -0.000890465923198
12 0.359472462432
Forces in eV/Ang:
0 C 0.12739 0.03790 0.10517
1 C 0.03071 -0.04829 -0.03631
2 C -0.10511 -0.15405 -0.04102
3 C 0.03354 0.02449 -0.05193
4 C 0.28860 -0.19341 -0.03412
5 C 0.01638 0.00309 0.02024
6 H 0.22618 0.24367 0.05986
7 H 0.05434 0.18586 0.03471
8 H -0.29554 0.08526 -0.03730
9 H -0.05126 0.00803 -0.06525
10 H 0.09292 0.01784 -0.17370
11 H -0.06225 0.04715 -0.13946
12 O 0.08180 0.03388 0.14923
Positions:
0 C 3.4527 2.4591 4.4140
1 C 4.8493 2.5755 4.3755
2 C 5.4745 3.8281 4.3196
3 C 4.7501 4.9647 4.2292
4 C 3.3592 4.8067 4.1574
5 C 2.7095 3.5726 4.3372
6 H 2.9587 1.5151 4.5072
7 H 5.4526 1.6870 4.3931
8 H 6.5406 3.8598 4.3301
9 H 5.2102 5.9369 4.1638
10 H 1.6457 3.5737 4.4086
11 H 3.0607 6.5951 3.7276
12 O 2.5869 5.7623 3.8370
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 01:25:06 +0.46 -61.314593 0 14 +1.0000
iter: 2 01:25:18 -0.74 -1.50 -62.585567 0 4 +1.0000
iter: 3 01:25:31 -1.62 -1.46 -62.752471 0 6 +1.0000
iter: 4 01:25:51 -0.77 -1.39 -62.123231 0 8 +1.0000
iter: 5 01:26:04 -1.27 -2.09 -62.280802 0 6 +1.0000
iter: 6 01:26:16 -1.41 -2.11 -62.372090 0 6 +1.0000
iter: 7 01:26:28 -1.85 -1.82 -62.389796 0 5 +1.0000
iter: 8 01:26:49 -2.28 -1.87 -62.355265 0 6 +1.0000
iter: 9 01:27:01 -1.81 -1.99 -62.297873 0 6 +1.0000
iter: 10 01:27:14 -2.48 -2.38 -62.320919 0 5 +1.0000
iter: 11 01:27:26 -2.01 -2.33 -62.303357 0 6 +1.0000
iter: 12 01:27:38 -2.46 -2.38 -62.310691 0 6 +1.0000
iter: 13 01:27:51 -2.84 -2.79 -62.313183 0 4 +1.0000
iter: 14 01:28:11 -2.89 -2.75 -62.317018 0 5 +1.0000
iter: 15 01:28:31 -3.26 -2.56 -62.317816 0 4 +1.0000
iter: 16 01:28:58 -3.52 -2.49 -62.315484 0 5 +1.0000
iter: 17 01:29:10 -4.14 -2.61 -62.315811 0 3 +1.0000
iter: 18 01:29:23 -3.42 -2.63 -62.313777 0 5 +1.0000
iter: 19 01:29:35 -3.20 -2.77 -62.313107 0 4 +1.0000
iter: 20 01:29:47 -3.45 -2.85 -62.313630 0 3 +1.0000
iter: 21 01:30:00 -2.93 -2.86 -62.314271 0 5 +1.0000
iter: 22 01:30:12 -3.52 -2.79 -62.315613 0 4 +1.0000
iter: 23 01:30:24 -3.63 -2.73 -62.314309 0 5 +1.0000
iter: 24 01:30:37 -3.62 -2.93 -62.313756 0 5 +1.0000
iter: 25 01:30:49 -3.93 -3.28 -62.313896 0 3 +1.0000
iter: 26 01:31:01 -3.98 -3.38 -62.313983 0 4 +1.0000
iter: 27 01:31:14 -4.10 -3.27 -62.314161 0 3 +1.0000
iter: 28 01:31:26 -4.43 -3.10 -62.314248 0 3 +1.0000
iter: 29 01:32:06 -5.01 -3.21 -62.314234 0 3 +1.0000
iter: 30 01:32:18 -3.83 -3.16 -62.313968 0 4 +1.0000
iter: 31 01:32:31 -4.62 -3.50 -62.314023 0 3 +1.0000
iter: 32 01:32:43 -4.70 -3.48 -62.314132 0 3 +1.0000
iter: 33 01:33:17 -4.58 -3.49 -62.314059 0 4 +1.0000
iter: 34 01:33:29 -5.37 -3.51 -62.314125 0 3 +1.0000
iter: 35 01:33:34 -5.87 -3.54 -62.314103 0 3 +1.0000
iter: 36 01:33:38 -5.17 -3.55 -62.314130 0 3 +1.0000
iter: 37 01:33:50 -5.70 -3.56 -62.314014 0 2 +1.0000
iter: 38 01:33:55 -4.80 -3.60 -62.314075 0 4 +1.0000
iter: 39 01:34:07 -4.90 -3.52 -62.314149 0 3 +1.0000
iter: 40 01:34:19 -5.06 -3.66 -62.314100 0 3 +1.0000
iter: 41 01:34:31 -4.40 -3.63 -62.314061 0 4 +1.0000
iter: 42 01:34:42 -4.36 -3.58 -62.314097 0 4 +1.0000
iter: 43 01:34:54 -4.98 -3.69 -62.314049 0 2 +1.0000
iter: 44 01:35:06 -5.15 -3.59 -62.314134 0 3 +1.0000
iter: 45 01:35:34 -5.52 -3.45 -62.314199 0 1 +1.0000
iter: 46 01:35:46 -5.91 -3.45 -62.314201 0 2 +1.0000
iter: 47 01:35:50 -5.93 -3.43 -62.314161 0 2 +1.0000
iter: 48 01:35:54 -4.65 -3.40 -62.314037 0 4 +1.0000
iter: 49 01:36:07 -4.81 -3.72 -62.314034 0 3 +1.0000
iter: 50 01:36:11 -5.17 -3.87 -62.314110 0 3 +1.0000
iter: 51 01:36:15 -4.93 -3.87 -62.314062 0 3 +1.0000
iter: 52 01:36:28 -5.32 -3.89 -62.314121 0 3 +1.0000
iter: 53 01:36:56 -5.86 -3.93 -62.314112 0 2 +1.0000
iter: 54 01:37:00 -5.47 -3.99 -62.314106 0 3 +1.0000
iter: 55 01:37:12 -6.12 -4.10 -62.314030 0 2 +1.0000
iter: 56 01:37:16 -6.50 -4.12 -62.314129 0 2 +1.0000
iter: 57 01:37:20 -6.75 -4.12 -62.314112 0 2 +1.0000
iter: 58 01:37:25 -6.33 -4.15 -62.313991 0 2 +1.0000
iter: 59 01:37:29 -6.80 -4.09 -62.314125 0 2 +1.0000
iter: 60 01:37:33 -6.68 -4.16 -62.314038 0 2 +1.0000
iter: 61 01:37:38 -5.88 -4.16 -62.314062 0 3 +1.0000
iter: 62 01:37:42 -6.47 -4.19 -62.314161 0 2 +1.0000
iter: 63 01:37:46 -6.07 -4.34 -62.314107 0 2 +1.0000
iter: 64 01:37:51 -6.60 -4.65 -62.314006 0 1 +1.0000
iter: 65 01:37:55 -6.98 -4.63 -62.314046 0 1 +1.0000
iter: 66 01:37:59 -7.61 -4.70 -62.314070 0 1 +1.0000
------------------------------------
Converged After 66 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +82.387212
Potential: -86.144263
External: +0.000000
XC: -59.946315
Entropy (-ST): -0.000000
Local: +1.389297
-------------------------
Free Energy: -62.314070
Zero Kelvin: -62.314070
Fermi Level: -11.73625
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.70036 1.00000 -37.18346 1.00000
1 -30.60328 1.00000 -30.45683 1.00000
2 -27.85472 1.00000 -27.78990 1.00000
3 -27.37799 1.00000 -27.12509 1.00000
4 -24.85200 1.00000 -24.70324 1.00000
5 -23.79691 1.00000 -23.66204 1.00000
6 -22.37937 1.00000 -22.27895 1.00000
7 -20.80884 1.00000 -20.73482 1.00000
8 -20.35191 1.00000 -20.25356 1.00000
9 -19.46630 1.00000 -18.86054 1.00000
10 -18.87884 1.00000 -18.70208 1.00000
11 -18.73353 1.00000 -18.69248 1.00000
12 -18.07383 1.00000 -18.01315 1.00000
13 -17.04472 1.00000 -16.97844 1.00000
14 -16.37488 1.00000 -16.34525 1.00000
15 -16.15832 1.00000 -15.33125 1.00000
16 -13.53937 1.00000 -13.34066 1.00000
17 -12.94702 1.00000 -10.52547 0.00000
18 -6.71010 0.00000 -6.25004 0.00000
19 -6.49527 0.00000 -6.09263 0.00000
20 -3.35897 0.00000 -3.23608 0.00000
21 -2.91758 0.00000 -2.64554 0.00000
22 -2.31221 0.00000 -2.18962 0.00000
23 -2.26985 0.00000 -2.15047 0.00000
24 -1.53724 0.00000 -1.34920 0.00000
25 -1.24702 0.00000 -1.17614 0.00000
26 -1.13382 0.00000 -1.00582 0.00000
27 -0.41483 0.00000 -0.35080 0.00000
28 -0.25198 0.00000 -0.16588 0.00000
29 -0.07052 0.00000 0.07950 0.00000
30 0.05145 0.00000 0.17218 0.00000
31 0.55971 0.00000 0.65838 0.00000
32 0.77045 0.00000 0.88728 0.00000
33 0.91561 0.00000 0.98982 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.763, 4.040): 6.159 -5.603
1 ( 2.024, 3.583, 4.393): 4.908 -4.615
2 ( 5.031, 5.607, 4.210): 4.842 -4.611
3 ( 4.811, 2.886, 4.108): 3.536 -3.028
4 ( 5.136, 3.201, 4.467): 5.053 -4.848
5 ( 5.104, 4.409, 4.326): 5.236 -5.073
6 ( 4.036, 4.908, 4.271): 5.142 -5.006
7 ( 3.084, 3.043, 4.482): 5.215 -5.024
8 ( 2.928, 5.411, 4.014): 6.168 -5.853
9 ( 3.134, 1.845, 4.472): 4.941 -4.566
10 ( 6.165, 3.851, 4.322): 4.952 -4.599
11 ( 5.241, 2.013, 4.424): 4.904 -4.551
12 ( 2.855, 6.195, 3.799): 6.091 -5.588
13 ( 3.048, 4.207, 4.298): 5.176 -5.034
14 ( 4.167, 2.520, 4.461): 5.100 -4.884
15 ( 2.560, 5.628, 3.560): 6.028 -5.509
16 ( 4.519, 4.701, 4.062): 3.419 -2.931
17 ( 3.046, 3.421, 4.126): 3.449 -2.951
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.289, 5.720, 3.763): 6.235 -5.707
1 ( 5.038, 5.615, 4.187): 4.864 -4.639
2 ( 2.015, 3.579, 4.382): 4.924 -4.634
3 ( 5.148, 3.212, 4.349): 5.161 -4.982
4 ( 4.145, 2.517, 4.423): 5.135 -4.927
5 ( 3.095, 3.028, 4.490): 5.203 -5.011
6 ( 3.052, 4.203, 4.261): 5.205 -5.067
7 ( 4.036, 4.904, 4.211): 5.196 -5.071
8 ( 2.931, 5.351, 3.764): 5.858 -5.493
9 ( 6.163, 3.852, 4.327): 4.952 -4.599
10 ( 5.108, 4.402, 4.315): 5.242 -5.083
11 ( 5.253, 1.995, 4.386): 4.941 -4.597
12 ( 2.846, 6.197, 3.760): 6.098 -5.606
13 ( 3.137, 1.850, 4.488): 4.934 -4.558
14 ( 5.035, 4.235, 4.220): 3.282 -2.783
15 ( 2.795, 5.534, 4.211): 5.198 -4.625
16 ( 3.301, 2.942, 4.167): 3.392 -2.907
--------------------------------------------------
Total SIC energy : 11.57756
Stabilizing potential: 0.00000
Center of Charge: [ 4.10740189 4.2550942 4.23986758]
Total Magnetic Moment: 1.000000
Spin contamination: 0.180995 electrons
Local Magnetic Moments:
0 -0.0889965605563
1 0.368433253885
2 -0.0567368614744
3 0.148589733799
4 0.117188989059
5 0.169941428207
6 0.00178723009293
7 -0.0110941927977
8 0.0010379835702
9 -0.00501949392601
10 -0.00534795262552
11 -0.00120921557456
12 0.361425658342
Forces in eV/Ang:
0 C 0.00067 0.04497 0.15932
1 C -0.00846 -0.01078 -0.11267
2 C 0.00501 -0.25580 -0.03506
3 C 0.10617 0.11830 -0.11927
4 C 0.23294 -0.31227 -0.05747
5 C 0.09158 0.08470 0.05021
6 H 0.17035 0.25508 0.02223
7 H 0.04549 0.30239 0.06890
8 H -0.29368 0.08762 -0.02119
9 H -0.05527 -0.07286 -0.01465
10 H -0.01275 -0.01634 -0.15145
11 H -0.15460 -0.00908 -0.08147
12 O 0.07719 0.02860 0.09381
Positions:
0 C 3.4665 2.4642 4.4206
1 C 4.8635 2.5810 4.3804
2 C 5.4801 3.8349 4.3174
3 C 4.7563 4.9721 4.2219
4 C 3.3684 4.8076 4.1508
5 C 2.7218 3.5729 4.3236
6 H 2.9808 1.5208 4.5298
7 H 5.4659 1.6916 4.3907
8 H 6.5422 3.8751 4.3175
9 H 5.2094 5.9450 4.1399
10 H 1.6569 3.5725 4.3807
11 H 3.0722 6.5956 3.7128
12 O 2.5968 5.7665 3.8400
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 01:38:26 +0.31 -61.623293 0 14 +1.0000
iter: 2 01:38:39 -0.90 -1.58 -62.511923 0 4 +1.0000
iter: 3 01:38:51 -1.78 -1.53 -62.626210 0 6 +1.0000
iter: 4 01:39:12 -0.91 -1.47 -62.189182 0 8 +1.0000
iter: 5 01:39:24 -1.44 -2.21 -62.308542 0 6 +1.0000
iter: 6 01:39:37 -1.59 -2.15 -62.372491 0 6 +1.0000
iter: 7 01:39:49 -2.03 -1.88 -62.382387 0 5 +1.0000
iter: 8 01:40:09 -2.48 -1.93 -62.362841 0 6 +1.0000
iter: 9 01:40:22 -1.88 -2.01 -62.312725 0 6 +1.0000
iter: 10 01:40:34 -2.55 -2.42 -62.329211 0 5 +1.0000
iter: 11 01:40:46 -2.13 -2.42 -62.319236 0 6 +1.0000
iter: 12 01:40:59 -2.58 -2.42 -62.324012 0 6 +1.0000
iter: 13 01:41:11 -2.90 -2.73 -62.325898 0 4 +1.0000
iter: 14 01:41:32 -2.86 -2.67 -62.330855 0 5 +1.0000
iter: 15 01:41:52 -3.25 -2.52 -62.329510 0 5 +1.0000
iter: 16 01:42:04 -3.53 -2.56 -62.329085 0 5 +1.0000
iter: 17 01:42:32 -3.11 -2.60 -62.325069 0 5 +1.0000
iter: 18 01:42:45 -3.35 -2.88 -62.325237 0 4 +1.0000
iter: 19 01:42:57 -3.13 -3.05 -62.325302 0 5 +1.0000
iter: 20 01:43:09 -3.32 -2.99 -62.326345 0 4 +1.0000
iter: 21 01:43:30 -3.74 -2.81 -62.326594 0 4 +1.0000
iter: 22 01:43:42 -3.64 -2.90 -62.325721 0 4 +1.0000
iter: 23 01:43:54 -3.60 -3.19 -62.325752 0 4 +1.0000
iter: 24 01:44:07 -3.86 -3.32 -62.325980 0 4 +1.0000
iter: 25 01:44:19 -4.84 -3.25 -62.326026 0 3 +1.0000
iter: 26 01:44:31 -4.77 -3.26 -62.325978 0 3 +1.0000
iter: 27 01:44:43 -4.27 -3.33 -62.326012 0 4 +1.0000
iter: 28 01:44:56 -4.14 -3.32 -62.325965 0 4 +1.0000
iter: 29 01:45:08 -4.80 -3.44 -62.325999 0 4 +1.0000
iter: 30 01:45:12 -4.39 -3.58 -62.326011 0 4 +1.0000
iter: 31 01:45:24 -4.83 -3.61 -62.326011 0 3 +1.0000
iter: 32 01:45:37 -4.95 -3.88 -62.326009 0 3 +1.0000
iter: 33 01:45:49 -5.45 -3.74 -62.326004 0 3 +1.0000
iter: 34 01:45:53 -5.89 -3.78 -62.326019 0 2 +1.0000
iter: 35 01:45:58 -5.90 -3.74 -62.326012 0 3 +1.0000
iter: 36 01:46:02 -5.47 -3.82 -62.326017 0 3 +1.0000
iter: 37 01:46:14 -5.79 -3.94 -62.325987 0 2 +1.0000
iter: 38 01:46:26 -5.53 -3.95 -62.325990 0 3 +1.0000
iter: 39 01:46:30 -5.54 -3.95 -62.325982 0 3 +1.0000
iter: 40 01:46:34 -5.75 -4.23 -62.326006 0 2 +1.0000
iter: 41 01:46:39 -5.83 -4.07 -62.326019 0 3 +1.0000
iter: 42 01:46:43 -6.78 -4.32 -62.325987 0 2 +1.0000
iter: 43 01:46:47 -6.29 -4.30 -62.325947 0 2 +1.0000
iter: 44 01:46:52 -5.75 -4.21 -62.326022 0 3 +1.0000
iter: 45 01:46:56 -6.10 -4.29 -62.326009 0 3 +1.0000
iter: 46 01:47:00 -6.64 -4.46 -62.326052 0 2 +1.0000
iter: 47 01:47:05 -7.05 -4.64 -62.325988 0 2 +1.0000
iter: 48 01:47:09 -7.25 -4.79 -62.325984 0 1 +1.0000
iter: 49 01:47:13 -7.49 -4.81 -62.326019 0 1 +1.0000
------------------------------------
Converged After 49 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.294320
Potential: -86.845883
External: +0.000000
XC: -60.163507
Entropy (-ST): -0.000000
Local: +1.389051
-------------------------
Free Energy: -62.326019
Zero Kelvin: -62.326019
Fermi Level: -11.74964
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.70233 1.00000 -37.18574 1.00000
1 -30.62460 1.00000 -30.47845 1.00000
2 -27.86792 1.00000 -27.80333 1.00000
3 -27.39840 1.00000 -27.14510 1.00000
4 -24.86814 1.00000 -24.72041 1.00000
5 -23.81345 1.00000 -23.67864 1.00000
6 -22.39334 1.00000 -22.29418 1.00000
7 -20.81288 1.00000 -20.73884 1.00000
8 -20.36339 1.00000 -20.26463 1.00000
9 -19.48042 1.00000 -18.88922 1.00000
10 -18.90760 1.00000 -18.71953 1.00000
11 -18.74328 1.00000 -18.69635 1.00000
12 -18.06697 1.00000 -18.00926 1.00000
13 -17.08086 1.00000 -17.01349 1.00000
14 -16.36984 1.00000 -16.33980 1.00000
15 -16.17196 1.00000 -15.34813 1.00000
16 -13.55696 1.00000 -13.35441 1.00000
17 -12.96079 1.00000 -10.53849 0.00000
18 -6.69588 0.00000 -6.25503 0.00000
19 -6.49937 0.00000 -6.07880 0.00000
20 -3.36368 0.00000 -3.24162 0.00000
21 -2.87640 0.00000 -2.60384 0.00000
22 -2.32870 0.00000 -2.19437 0.00000
23 -2.27739 0.00000 -2.16901 0.00000
24 -1.53769 0.00000 -1.35203 0.00000
25 -1.24456 0.00000 -1.17375 0.00000
26 -1.13349 0.00000 -1.00083 0.00000
27 -0.41026 0.00000 -0.34604 0.00000
28 -0.25770 0.00000 -0.17114 0.00000
29 -0.06844 0.00000 0.07986 0.00000
30 0.05997 0.00000 0.17927 0.00000
31 0.56021 0.00000 0.65334 0.00000
32 0.74234 0.00000 0.86429 0.00000
33 0.90219 0.00000 0.98334 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.375, 5.771, 4.042): 6.162 -5.607
1 ( 2.035, 3.582, 4.371): 4.906 -4.618
2 ( 5.034, 5.614, 4.195): 4.844 -4.611
3 ( 4.828, 2.896, 4.116): 3.533 -3.023
4 ( 5.147, 3.207, 4.468): 5.059 -4.853
5 ( 5.110, 4.416, 4.324): 5.232 -5.068
6 ( 4.044, 4.912, 4.269): 5.143 -5.006
7 ( 3.096, 3.046, 4.478): 5.218 -5.028
8 ( 2.936, 5.415, 4.016): 6.169 -5.855
9 ( 3.152, 1.850, 4.489): 4.947 -4.575
10 ( 6.169, 3.862, 4.314): 4.961 -4.607
11 ( 5.255, 2.018, 4.425): 4.904 -4.551
12 ( 2.866, 6.198, 3.796): 6.092 -5.588
13 ( 3.058, 4.207, 4.287): 5.180 -5.039
14 ( 4.181, 2.526, 4.465): 5.104 -4.889
15 ( 2.569, 5.630, 3.563): 6.024 -5.505
16 ( 4.519, 4.707, 4.049): 3.427 -2.941
17 ( 3.061, 3.416, 4.119): 3.452 -2.956
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.298, 5.725, 3.768): 6.235 -5.708
1 ( 5.041, 5.622, 4.169): 4.868 -4.642
2 ( 2.026, 3.578, 4.359): 4.922 -4.635
3 ( 5.158, 3.218, 4.352): 5.166 -4.985
4 ( 4.160, 2.523, 4.431): 5.136 -4.929
5 ( 3.106, 3.033, 4.488): 5.205 -5.015
6 ( 3.062, 4.203, 4.251): 5.208 -5.072
7 ( 4.044, 4.908, 4.203): 5.203 -5.077
8 ( 2.939, 5.353, 3.763): 5.859 -5.495
9 ( 6.168, 3.863, 4.319): 4.961 -4.608
10 ( 5.113, 4.409, 4.313): 5.240 -5.080
11 ( 5.267, 2.001, 4.386): 4.940 -4.596
12 ( 2.857, 6.200, 3.757): 6.100 -5.608
13 ( 3.155, 1.855, 4.503): 4.940 -4.567
14 ( 5.041, 4.239, 4.215): 3.283 -2.783
15 ( 2.808, 5.536, 4.212): 5.195 -4.623
16 ( 3.313, 2.945, 4.163): 3.398 -2.914
--------------------------------------------------
Total SIC energy : 11.55910
Stabilizing potential: 0.00000
Center of Charge: [ 4.12322145 4.2592851 4.2263353 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.179903 electrons
Local Magnetic Moments:
0 -0.0875632015437
1 0.367596065268
2 -0.0565860183487
3 0.148886369777
4 0.116958052411
5 0.167894730702
6 0.00173897412229
7 -0.0111302674587
8 0.0010278484849
9 -0.00504901755334
10 -0.00532924860409
11 -0.00147387694852
12 0.363029589693
Forces in eV/Ang:
0 C 0.03885 0.00334 0.15944
1 C -0.05826 -0.00760 -0.10703
2 C 0.01565 -0.12001 -0.08188
3 C 0.06396 -0.04603 -0.11810
4 C 0.23108 -0.18073 -0.07577
5 C -0.05012 0.10252 0.08972
6 H 0.07702 0.16088 0.01096
7 H 0.05539 0.32241 0.09259
8 H -0.13637 0.05627 -0.00087
9 H -0.00660 -0.05302 0.02895
10 H -0.00309 -0.02520 -0.13734
11 H -0.14968 -0.00059 -0.02589
12 O -0.02125 -0.03221 -0.06089
Positions:
0 C 3.4812 2.4712 4.4298
1 C 4.8763 2.5888 4.3827
2 C 5.4874 3.8417 4.3137
3 C 4.7643 4.9763 4.2123
4 C 3.3825 4.8048 4.1388
5 C 2.7314 3.5731 4.3107
6 H 3.0044 1.5298 4.5519
7 H 5.4802 1.7044 4.3890
8 H 6.5439 3.8934 4.3037
9 H 5.2092 5.9521 4.1142
10 H 1.6668 3.5669 4.3523
11 H 3.0853 6.5953 3.7026
12 O 2.6098 5.7655 3.8330
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 01:47:50 +0.46 -61.359422 0 14 +1.0000
iter: 2 01:48:02 -0.72 -1.48 -62.652601 0 4 +1.0000
iter: 3 01:48:15 -1.57 -1.44 -62.844508 0 6 +1.0000
iter: 4 01:48:35 -0.65 -1.37 -62.094233 0 8 +1.0000
iter: 5 01:48:48 -1.18 -2.10 -62.305141 0 6 +1.0000
iter: 6 01:49:00 -1.34 -2.02 -62.420735 0 6 +1.0000
iter: 7 01:49:12 -1.71 -1.74 -62.390751 0 6 +1.0000
iter: 8 01:49:25 -2.19 -1.88 -62.375097 0 6 +1.0000
iter: 9 01:49:45 -2.00 -1.98 -62.332807 0 6 +1.0000
iter: 10 01:49:58 -2.55 -2.27 -62.342853 0 5 +1.0000
iter: 11 01:50:10 -2.09 -2.32 -62.325226 0 6 +1.0000
iter: 12 01:50:22 -2.48 -2.56 -62.333549 0 5 +1.0000
iter: 13 01:50:35 -2.42 -2.69 -62.339437 0 5 +1.0000
iter: 14 01:50:55 -2.55 -2.39 -62.336421 0 6 +1.0000
iter: 15 01:51:07 -3.24 -2.60 -62.339248 0 5 +1.0000
iter: 16 01:51:27 -2.51 -2.56 -62.346340 0 6 +1.0000
iter: 17 01:51:40 -2.91 -2.30 -62.342261 0 5 +1.0000
iter: 18 01:51:52 -3.58 -2.41 -62.342366 0 4 +1.0000
iter: 19 01:52:19 -3.85 -2.42 -62.342566 0 4 +1.0000
iter: 20 01:52:55 -3.80 -2.42 -62.341058 0 5 +1.0000
iter: 21 01:53:07 -2.50 -2.45 -62.330977 0 6 +1.0000
iter: 22 01:53:20 -2.89 -2.69 -62.334948 0 5 +1.0000
iter: 23 01:53:32 -3.27 -2.66 -62.335962 0 4 +1.0000
iter: 24 01:53:44 -2.80 -2.71 -62.337642 0 6 +1.0000
iter: 25 01:53:57 -3.57 -2.63 -62.337361 0 5 +1.0000
iter: 26 01:54:09 -2.64 -2.67 -62.344078 0 6 +1.0000
iter: 27 01:54:21 -3.20 -2.41 -62.345179 0 4 +1.0000
iter: 28 01:54:41 -3.21 -2.39 -62.348818 0 5 +1.0000
iter: 29 01:55:02 -3.23 -2.32 -62.341329 0 5 +1.0000
iter: 30 01:55:14 -2.73 -2.41 -62.332559 0 6 +1.0000
iter: 31 01:55:26 -2.56 -2.60 -62.331605 0 5 +1.0000
iter: 32 01:55:39 -2.63 -2.68 -62.336657 0 6 +1.0000
iter: 33 01:55:51 -3.27 -2.65 -62.338231 0 4 +1.0000
iter: 34 01:56:03 -3.85 -2.58 -62.338118 0 4 +1.0000
iter: 35 01:56:16 -4.20 -2.59 -62.338346 0 4 +1.0000
iter: 36 01:56:28 -2.71 -2.57 -62.333452 0 6 +1.0000
iter: 37 01:56:40 -3.24 -2.74 -62.335525 0 4 +1.0000
iter: 38 01:57:00 -2.45 -2.74 -62.338262 0 6 +1.0000
iter: 39 01:57:13 -2.83 -2.54 -62.343422 0 5 +1.0000
iter: 40 01:57:25 -3.20 -2.40 -62.339789 0 5 +1.0000
iter: 41 01:57:37 -2.42 -2.47 -62.331364 0 6 +1.0000
iter: 42 01:57:50 -3.12 -3.06 -62.335509 0 4 +1.0000
iter: 43 01:58:02 -2.47 -2.96 -62.338386 0 5 +1.0000
iter: 44 01:58:14 -2.95 -2.53 -62.336902 0 5 +1.0000
iter: 45 01:58:27 -3.74 -2.74 -62.337461 0 3 +1.0000
iter: 46 01:58:39 -3.71 -2.76 -62.336345 0 4 +1.0000
iter: 47 01:58:51 -3.00 -2.87 -62.335162 0 5 +1.0000
iter: 48 01:59:04 -3.43 -2.95 -62.336150 0 3 +1.0000
iter: 49 01:59:16 -3.45 -2.87 -62.335908 0 5 +1.0000
iter: 50 01:59:28 -3.74 -3.05 -62.336204 0 4 +1.0000
iter: 51 01:59:41 -2.95 -3.08 -62.336125 0 5 +1.0000
iter: 52 01:59:53 -3.60 -2.88 -62.336103 0 5 +1.0000
iter: 53 02:00:05 -3.90 -3.12 -62.336013 0 4 +1.0000
iter: 54 02:00:17 -4.60 -3.25 -62.336112 0 4 +1.0000
iter: 55 02:00:30 -5.48 -3.24 -62.336140 0 3 +1.0000
iter: 56 02:00:42 -5.83 -3.25 -62.336150 0 2 +1.0000
iter: 57 02:00:54 -4.82 -3.26 -62.336180 0 3 +1.0000
iter: 58 02:01:06 -5.29 -3.26 -62.336188 0 2 +1.0000
iter: 59 02:01:29 -5.64 -3.24 -62.336136 0 3 +1.0000
iter: 60 02:01:41 -4.53 -3.24 -62.336249 0 4 +1.0000
iter: 61 02:01:53 -5.09 -3.15 -62.336210 0 3 +1.0000
iter: 62 02:02:05 -4.87 -3.15 -62.336138 0 4 +1.0000
iter: 63 02:02:32 -3.98 -3.22 -62.336036 0 4 +1.0000
iter: 64 02:02:44 -4.58 -3.25 -62.336129 0 4 +1.0000
iter: 65 02:02:56 -4.48 -3.28 -62.336158 0 4 +1.0000
iter: 66 02:03:09 -4.66 -3.22 -62.336132 0 4 +1.0000
iter: 67 02:03:21 -5.39 -3.28 -62.336143 0 3 +1.0000
iter: 68 02:03:25 -3.97 -3.29 -62.336226 0 4 +1.0000
iter: 69 02:03:38 -3.53 -3.12 -62.336903 0 4 +1.0000
iter: 70 02:03:50 -3.54 -2.85 -62.335955 0 5 +1.0000
iter: 71 02:04:02 -4.21 -3.12 -62.336108 0 3 +1.0000
iter: 72 02:04:15 -4.71 -3.22 -62.336111 0 3 +1.0000
iter: 73 02:04:27 -4.62 -3.29 -62.336126 0 3 +1.0000
iter: 74 02:04:39 -4.83 -3.34 -62.336135 0 2 +1.0000
iter: 75 02:04:59 -5.25 -3.32 -62.336110 0 3 +1.0000
iter: 76 02:05:11 -5.28 -3.33 -62.336125 0 3 +1.0000
iter: 77 02:05:24 -4.18 -3.32 -62.336185 0 4 +1.0000
iter: 78 02:05:36 -4.35 -3.22 -62.336102 0 4 +1.0000
iter: 79 02:05:48 -4.50 -3.35 -62.336139 0 4 +1.0000
iter: 80 02:06:00 -4.80 -3.35 -62.336167 0 3 +1.0000
iter: 81 02:06:13 -3.69 -3.28 -62.336538 0 4 +1.0000
iter: 82 02:06:25 -4.09 -2.95 -62.336250 0 4 +1.0000
iter: 83 02:06:37 -4.72 -3.12 -62.336216 0 3 +1.0000
iter: 84 02:06:50 -4.44 -3.20 -62.336106 0 4 +1.0000
iter: 85 02:07:02 -4.50 -3.37 -62.336111 0 3 +1.0000
iter: 86 02:07:14 -4.79 -3.49 -62.336096 0 3 +1.0000
iter: 87 02:07:26 -5.31 -3.52 -62.336115 0 3 +1.0000
iter: 88 02:07:39 -4.89 -3.54 -62.336071 0 3 +1.0000
iter: 89 02:07:50 -5.23 -3.59 -62.336095 0 3 +1.0000
iter: 90 02:08:02 -5.61 -3.70 -62.336119 0 3 +1.0000
iter: 91 02:08:07 -6.08 -3.74 -62.336177 0 2 +1.0000
iter: 92 02:08:11 -5.46 -3.73 -62.336095 0 3 +1.0000
iter: 93 02:08:23 -4.92 -3.80 -62.336109 0 4 +1.0000
iter: 94 02:08:34 -5.16 -3.80 -62.336110 0 4 +1.0000
iter: 95 02:08:39 -5.66 -3.98 -62.336099 0 3 +1.0000
iter: 96 02:08:43 -5.29 -3.86 -62.336134 0 3 +1.0000
iter: 97 02:08:47 -5.81 -4.08 -62.336111 0 3 +1.0000
iter: 98 02:08:52 -6.08 -4.21 -62.336086 0 2 +1.0000
iter: 99 02:09:04 -6.07 -4.18 -62.336121 0 2 +1.0000
iter: 100 02:09:08 -6.15 -4.26 -62.336061 0 2 +1.0000
iter: 101 02:09:20 -6.53 -4.34 -62.336109 0 2 +1.0000
iter: 102 02:09:25 -6.82 -4.39 -62.336147 0 2 +1.0000
iter: 103 02:09:29 -7.12 -4.43 -62.336097 0 2 +1.0000
iter: 104 02:09:33 -7.14 -4.39 -62.336128 0 2 +1.0000
iter: 105 02:09:38 -7.39 -4.37 -62.336087 0 2 +1.0000
iter: 106 02:09:42 -6.64 -4.46 -62.336065 0 2 +1.0000
iter: 107 02:09:46 -7.43 -4.51 -62.336205 0 1 +1.0000
------------------------------------
Converged After 107 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.819034
Potential: -88.027342
External: +0.000000
XC: -60.517258
Entropy (-ST): -0.000000
Local: +1.389361
-------------------------
Free Energy: -62.336205
Zero Kelvin: -62.336205
Fermi Level: -11.76383
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.69416 1.00000 -37.17430 1.00000
1 -30.66545 1.00000 -30.52040 1.00000
2 -27.90003 1.00000 -27.83652 1.00000
3 -27.42037 1.00000 -27.16574 1.00000
4 -24.87799 1.00000 -24.73176 1.00000
5 -23.84618 1.00000 -23.71133 1.00000
6 -22.40343 1.00000 -22.30505 1.00000
7 -20.84369 1.00000 -20.77012 1.00000
8 -20.36427 1.00000 -20.26531 1.00000
9 -19.48972 1.00000 -18.92372 1.00000
10 -18.93912 1.00000 -18.74328 1.00000
11 -18.77911 1.00000 -18.70322 1.00000
12 -18.07292 1.00000 -18.01891 1.00000
13 -17.11326 1.00000 -17.04380 1.00000
14 -16.39318 1.00000 -16.36116 1.00000
15 -16.19328 1.00000 -15.36605 1.00000
16 -13.58166 1.00000 -13.37357 1.00000
17 -12.97705 1.00000 -10.55060 0.00000
18 -6.68016 0.00000 -6.25774 0.00000
19 -6.50146 0.00000 -6.06654 0.00000
20 -3.36725 0.00000 -3.24683 0.00000
21 -2.83755 0.00000 -2.56527 0.00000
22 -2.35848 0.00000 -2.21738 0.00000
23 -2.29637 0.00000 -2.19489 0.00000
24 -1.53929 0.00000 -1.35491 0.00000
25 -1.23589 0.00000 -1.16730 0.00000
26 -1.13309 0.00000 -0.99483 0.00000
27 -0.41063 0.00000 -0.34549 0.00000
28 -0.26097 0.00000 -0.17598 0.00000
29 -0.06819 0.00000 0.07950 0.00000
30 0.06777 0.00000 0.18501 0.00000
31 0.55310 0.00000 0.64378 0.00000
32 0.74459 0.00000 0.86714 0.00000
33 0.89381 0.00000 0.97896 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.383, 5.771, 4.030): 6.174 -5.622
1 ( 2.044, 3.579, 4.349): 4.907 -4.622
2 ( 5.037, 5.620, 4.177): 4.841 -4.606
3 ( 4.841, 2.904, 4.120): 3.534 -3.024
4 ( 5.159, 3.215, 4.467): 5.065 -4.859
5 ( 5.117, 4.423, 4.320): 5.235 -5.069
6 ( 4.055, 4.913, 4.262): 5.151 -5.013
7 ( 3.106, 3.050, 4.475): 5.222 -5.035
8 ( 2.947, 5.414, 4.011): 6.167 -5.852
9 ( 3.172, 1.857, 4.506): 4.956 -4.588
10 ( 6.174, 3.875, 4.305): 4.973 -4.618
11 ( 5.269, 2.028, 4.426): 4.911 -4.561
12 ( 2.880, 6.196, 3.788): 6.088 -5.584
13 ( 3.069, 4.206, 4.275): 5.180 -5.041
14 ( 4.194, 2.534, 4.469): 5.111 -4.898
15 ( 2.588, 5.628, 3.555): 6.018 -5.500
16 ( 4.524, 4.709, 4.033): 3.439 -2.955
17 ( 3.074, 3.415, 4.114): 3.452 -2.957
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.305, 5.728, 3.768): 6.251 -5.732
1 ( 5.044, 5.628, 4.149): 4.867 -4.639
2 ( 2.035, 3.576, 4.337): 4.923 -4.640
3 ( 5.169, 3.226, 4.353): 5.172 -4.990
4 ( 4.174, 2.532, 4.439): 5.140 -4.935
5 ( 3.116, 3.037, 4.486): 5.210 -5.021
6 ( 3.074, 4.202, 4.237): 5.209 -5.074
7 ( 4.055, 4.907, 4.192): 5.215 -5.089
8 ( 2.949, 5.351, 3.751): 5.849 -5.484
9 ( 6.173, 3.876, 4.311): 4.973 -4.618
10 ( 5.121, 4.416, 4.312): 5.243 -5.082
11 ( 5.280, 2.011, 4.385): 4.947 -4.605
12 ( 2.873, 6.198, 3.749): 6.096 -5.604
13 ( 3.174, 1.862, 4.519): 4.950 -4.581
14 ( 5.048, 4.244, 4.203): 3.287 -2.787
15 ( 2.831, 5.530, 4.202): 5.182 -4.608
16 ( 3.329, 2.946, 4.166): 3.397 -2.914
--------------------------------------------------
Total SIC energy : 11.52704
Stabilizing potential: 0.00000
Center of Charge: [ 4.13781149 4.2670254 4.21464599]
Total Magnetic Moment: 1.000000
Spin contamination: 0.179391 electrons
Local Magnetic Moments:
0 -0.0871392469135
1 0.364989801001
2 -0.055389337663
3 0.147336791787
4 0.114840518154
5 0.167601942126
6 0.00173980388339
7 -0.0109446745689
8 0.00097054222181
9 -0.00506995766169
10 -0.00535253636869
11 -0.00183142812326
12 0.368247782126
Forces in eV/Ang:
0 C 0.01039 0.01078 0.08213
1 C -0.08412 0.03953 -0.07140
2 C 0.01334 -0.02507 -0.12312
3 C 0.08597 0.02132 -0.16710
4 C -0.03419 -0.02584 -0.08490
5 C 0.00004 0.08727 0.09887
6 H -0.02164 -0.01035 0.00786
7 H 0.10578 0.19972 0.10412
8 H 0.08519 0.01057 0.01187
9 H 0.02103 -0.08991 0.06208
10 H -0.04175 -0.00463 -0.10722
11 H -0.15979 -0.05703 -0.00873
12 O 0.10300 0.01374 -0.07263
Positions:
0 C 3.4934 2.4775 4.4381
1 C 4.8865 2.5982 4.3839
2 C 5.4958 3.8481 4.3087
3 C 4.7732 4.9818 4.2005
4 C 3.3942 4.8016 4.1261
5 C 2.7399 3.5734 4.3001
6 H 3.0231 1.5360 4.5720
7 H 5.4937 1.7189 4.3889
8 H 6.5509 3.9101 4.2914
9 H 5.2104 5.9577 4.0925
10 H 1.6741 3.5622 4.3258
11 H 3.0952 6.5927 3.6939
12 O 2.6222 5.7630 3.8254
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H COC CC H |
| | HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 02:10:23 +0.43 -61.438049 0 14 +1.0000
iter: 2 02:10:35 -0.76 -1.49 -62.642568 0 4 +1.0000
iter: 3 02:10:48 -1.60 -1.45 -62.825622 0 6 +1.0000
iter: 4 02:11:08 -0.68 -1.38 -62.113829 0 8 +1.0000
iter: 5 02:11:21 -1.24 -2.15 -62.313432 0 6 +1.0000
iter: 6 02:11:33 -1.44 -2.07 -62.408164 0 6 +1.0000
iter: 7 02:11:45 -1.83 -1.78 -62.382006 0 6 +1.0000
iter: 8 02:11:58 -2.31 -1.94 -62.370043 0 6 +1.0000
iter: 9 02:12:10 -2.22 -2.04 -62.342270 0 6 +1.0000
iter: 10 02:12:23 -2.65 -2.31 -62.345070 0 4 +1.0000
iter: 11 02:12:35 -2.16 -2.40 -62.332685 0 6 +1.0000
iter: 12 02:12:47 -2.63 -2.60 -62.340017 0 5 +1.0000
iter: 13 02:13:07 -2.62 -2.74 -62.344183 0 5 +1.0000
iter: 14 02:13:19 -2.78 -2.45 -62.341582 0 5 +1.0000
iter: 15 02:13:38 -3.38 -2.65 -62.344299 0 5 +1.0000
iter: 16 02:13:51 -2.56 -2.59 -62.352387 0 6 +1.0000
iter: 17 02:14:03 -2.85 -2.31 -62.344355 0 5 +1.0000
iter: 18 02:14:22 -3.36 -2.47 -62.349641 0 5 +1.0000
iter: 19 02:14:35 -3.34 -2.39 -62.347215 0 5 +1.0000
iter: 20 02:15:17 -2.65 -2.46 -62.344021 0 5 +1.0000
iter: 21 02:15:29 -2.57 -2.54 -62.338363 0 6 +1.0000
iter: 22 02:16:11 -2.75 -2.72 -62.342160 0 5 +1.0000
iter: 23 02:16:23 -3.18 -2.71 -62.342441 0 5 +1.0000
iter: 24 02:17:13 -2.89 -2.79 -62.343671 0 6 +1.0000
iter: 25 02:17:55 -2.96 -2.77 -62.344927 0 5 +1.0000
iter: 26 02:18:07 -2.87 -2.71 -62.342536 0 5 +1.0000
iter: 27 02:18:26 -3.22 -3.03 -62.343583 0 5 +1.0000
iter: 28 02:18:45 -3.23 -2.94 -62.343691 0 5 +1.0000
iter: 29 02:18:58 -4.04 -3.00 -62.343965 0 4 +1.0000
iter: 30 02:19:10 -3.80 -3.11 -62.343742 0 4 +1.0000
iter: 31 02:19:52 -4.09 -3.30 -62.343898 0 4 +1.0000
iter: 32 02:20:38 -4.28 -3.26 -62.344007 0 4 +1.0000
iter: 33 02:20:50 -4.40 -3.22 -62.344028 0 4 +1.0000
iter: 34 02:21:26 -3.84 -3.22 -62.344341 0 4 +1.0000
iter: 35 02:21:45 -4.15 -3.03 -62.344484 0 2 +1.0000
iter: 36 02:22:13 -3.77 -2.96 -62.345410 0 4 +1.0000
iter: 37 02:22:26 -3.86 -2.80 -62.346019 0 4 +1.0000
iter: 38 02:22:38 -4.03 -2.75 -62.346277 0 3 +1.0000
iter: 39 02:22:50 -4.45 -2.70 -62.346418 0 3 +1.0000
iter: 40 02:23:02 -3.21 -2.69 -62.343042 0 5 +1.0000
iter: 41 02:23:15 -3.71 -2.95 -62.343752 0 4 +1.0000
iter: 42 02:23:27 -3.62 -2.98 -62.343667 0 4 +1.0000
iter: 43 02:23:39 -2.99 -3.03 -62.345751 0 5 +1.0000
iter: 44 02:23:52 -3.60 -2.76 -62.344430 0 5 +1.0000
iter: 45 02:24:04 -4.67 -2.91 -62.344880 0 4 +1.0000
iter: 46 02:24:31 -3.19 -2.89 -62.343217 0 5 +1.0000
iter: 47 02:24:43 -3.63 -3.06 -62.344271 0 5 +1.0000
iter: 48 02:24:55 -3.43 -2.84 -62.343737 0 5 +1.0000
iter: 49 02:25:07 -3.82 -3.18 -62.343884 0 4 +1.0000
iter: 50 02:25:36 -4.24 -3.27 -62.343940 0 4 +1.0000
iter: 51 02:25:48 -4.10 -3.40 -62.344043 0 4 +1.0000
iter: 52 02:26:00 -4.52 -3.28 -62.343962 0 4 +1.0000
iter: 53 02:26:12 -5.49 -3.36 -62.343996 0 3 +1.0000
iter: 54 02:26:17 -5.38 -3.38 -62.343968 0 3 +1.0000
iter: 55 02:26:28 -5.32 -3.41 -62.343977 0 3 +1.0000
iter: 56 02:26:41 -4.61 -3.47 -62.343984 0 4 +1.0000
iter: 57 02:26:53 -5.24 -3.65 -62.343967 0 2 +1.0000
iter: 58 02:27:16 -5.02 -3.63 -62.343995 0 4 +1.0000
iter: 59 02:27:40 -5.23 -3.54 -62.343992 0 3 +1.0000
iter: 60 02:27:52 -5.40 -3.51 -62.343980 0 3 +1.0000
iter: 61 02:28:11 -5.74 -3.55 -62.344050 0 1 +1.0000
iter: 62 02:28:22 -4.90 -3.53 -62.343942 0 4 +1.0000
iter: 63 02:28:35 -5.42 -3.70 -62.343954 0 3 +1.0000
iter: 64 02:28:46 -5.67 -3.73 -62.343977 0 3 +1.0000
iter: 65 02:28:51 -5.76 -3.72 -62.343967 0 3 +1.0000
iter: 66 02:29:03 -5.34 -3.72 -62.344023 0 3 +1.0000
iter: 67 02:29:07 -5.53 -3.66 -62.343935 0 3 +1.0000
iter: 68 02:29:19 -5.40 -3.67 -62.343987 0 4 +1.0000
iter: 69 02:29:23 -5.82 -3.68 -62.343979 0 3 +1.0000
iter: 70 02:29:35 -6.07 -3.67 -62.343988 0 2 +1.0000
iter: 71 02:29:48 -5.04 -3.69 -62.343964 0 4 +1.0000
iter: 72 02:29:59 -5.52 -3.71 -62.343965 0 3 +1.0000
iter: 73 02:30:11 -5.68 -3.74 -62.343961 0 3 +1.0000
iter: 74 02:30:16 -5.52 -3.77 -62.343948 0 3 +1.0000
iter: 75 02:30:28 -5.60 -4.12 -62.343959 0 3 +1.0000
iter: 76 02:30:32 -5.96 -4.25 -62.343980 0 2 +1.0000
iter: 77 02:30:44 -6.53 -4.28 -62.343974 0 2 +1.0000
iter: 78 02:30:48 -6.79 -4.27 -62.343967 0 2 +1.0000
iter: 79 02:30:53 -7.21 -4.28 -62.343991 0 1 +1.0000
iter: 80 02:30:57 -6.87 -4.29 -62.343970 0 2 +1.0000
iter: 81 02:31:01 -7.01 -4.25 -62.343971 0 2 +1.0000
iter: 82 02:31:06 -6.71 -4.22 -62.343979 0 2 +1.0000
iter: 83 02:31:10 -6.79 -4.30 -62.343970 0 2 +1.0000
iter: 84 02:31:14 -6.77 -4.36 -62.343950 0 2 +1.0000
iter: 85 02:31:18 -6.59 -4.41 -62.343968 0 2 +1.0000
iter: 86 02:31:23 -7.05 -4.50 -62.343957 0 1 +1.0000
iter: 87 02:31:27 -6.89 -4.52 -62.343961 0 2 +1.0000
iter: 88 02:31:31 -7.07 -4.50 -62.343966 0 2 +1.0000
iter: 89 02:31:36 -6.86 -4.65 -62.343961 0 2 +1.0000
iter: 90 02:31:40 -7.06 -4.65 -62.343958 0 2 +1.0000
iter: 91 02:31:44 -7.58 -4.88 -62.343991 0 1 +1.0000
------------------------------------
Converged After 91 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +85.977925
Potential: -88.921748
External: +0.000000
XC: -60.792003
Entropy (-ST): -0.000000
Local: +1.391835
-------------------------
Free Energy: -62.343991
Zero Kelvin: -62.343991
Fermi Level: -11.76650
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.73628 1.00000 -37.16592 1.00000
1 -30.68878 1.00000 -30.54476 1.00000
2 -27.92288 1.00000 -27.85756 1.00000
3 -27.43168 1.00000 -27.17126 1.00000
4 -24.90662 1.00000 -24.72933 1.00000
5 -23.86001 1.00000 -23.71575 1.00000
6 -22.41685 1.00000 -22.29620 1.00000
7 -20.85924 1.00000 -20.78581 1.00000
8 -20.37155 1.00000 -20.25235 1.00000
9 -19.52433 1.00000 -18.94728 1.00000
10 -18.96490 1.00000 -18.88506 1.00000
11 -18.79110 1.00000 -18.74476 1.00000
12 -18.07968 1.00000 -18.02244 1.00000
13 -17.11859 1.00000 -17.04870 1.00000
14 -16.40662 1.00000 -16.37270 1.00000
15 -16.20553 1.00000 -15.38462 1.00000
16 -13.59600 1.00000 -13.38313 1.00000
17 -12.98202 1.00000 -10.55097 0.00000
18 -6.65629 0.00000 -6.26054 0.00000
19 -6.50224 0.00000 -6.04995 0.00000
20 -3.36463 0.00000 -3.24609 0.00000
21 -2.80319 0.00000 -2.53192 0.00000
22 -2.38556 0.00000 -2.23777 0.00000
23 -2.29349 0.00000 -2.20001 0.00000
24 -1.54038 0.00000 -1.35550 0.00000
25 -1.23193 0.00000 -1.16470 0.00000
26 -1.13432 0.00000 -0.99297 0.00000
27 -0.40783 0.00000 -0.34158 0.00000
28 -0.26253 0.00000 -0.17886 0.00000
29 -0.06806 0.00000 0.08169 0.00000
30 0.08107 0.00000 0.19443 0.00000
31 0.53948 0.00000 0.62784 0.00000
32 0.75695 0.00000 0.88214 0.00000
33 0.89283 0.00000 0.97876 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.395, 5.769, 4.022): 6.176 -5.626
1 ( 2.052, 3.577, 4.330): 4.904 -4.621
2 ( 5.041, 5.626, 4.159): 4.846 -4.610
3 ( 4.850, 2.911, 4.123): 3.536 -3.025
4 ( 5.168, 3.224, 4.464): 5.071 -4.864
5 ( 5.126, 4.430, 4.316): 5.234 -5.066
6 ( 4.066, 4.914, 4.254): 5.150 -5.011
7 ( 3.114, 3.052, 4.471): 5.228 -5.041
8 ( 2.959, 5.412, 4.001): 6.173 -5.859
9 ( 3.187, 1.863, 4.522): 4.958 -4.593
10 ( 6.182, 3.886, 4.296): 4.976 -4.618
11 ( 5.282, 2.040, 4.427): 4.915 -4.568
12 ( 2.892, 6.194, 3.780): 6.092 -5.590
13 ( 3.078, 4.205, 4.263): 5.182 -5.044
14 ( 4.205, 2.543, 4.473): 5.117 -4.906
15 ( 2.600, 5.626, 3.547): 6.024 -5.509
16 ( 4.533, 4.711, 4.016): 3.450 -2.968
17 ( 3.085, 3.416, 4.110): 3.451 -2.957
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.308, 5.737, 3.799): 6.266 -5.757
1 ( 5.048, 5.634, 4.131): 4.872 -4.644
2 ( 2.043, 3.573, 4.317): 4.920 -4.640
3 ( 5.178, 3.234, 4.353): 5.178 -4.996
4 ( 4.186, 2.541, 4.446): 5.144 -4.940
5 ( 3.124, 3.041, 4.485): 5.214 -5.025
6 ( 3.084, 4.201, 4.228): 5.211 -5.077
7 ( 4.065, 4.907, 4.180): 5.218 -5.092
8 ( 2.942, 5.362, 3.676): 5.480 -5.014
9 ( 6.180, 3.887, 4.303): 4.976 -4.617
10 ( 5.130, 4.423, 4.308): 5.243 -5.080
11 ( 5.292, 2.022, 4.385): 4.951 -4.612
12 ( 2.881, 6.201, 3.754): 6.095 -5.600
13 ( 3.190, 1.867, 4.534): 4.953 -4.587
14 ( 5.059, 4.243, 4.190): 3.291 -2.790
15 ( 2.883, 5.488, 4.190): 5.552 -5.084
16 ( 3.342, 2.947, 4.168): 3.398 -2.915
--------------------------------------------------
Total SIC energy : 11.49374
Stabilizing potential: 0.00000
Center of Charge: [ 4.14577151 4.27965878 4.20545128]
Total Magnetic Moment: 1.000000
Spin contamination: 0.180805 electrons
Local Magnetic Moments:
0 -0.0862509234977
1 0.361357445496
2 -0.056464797875
3 0.1481784214
4 0.110803047498
5 0.166457791637
6 0.00173687638304
7 -0.0107131455492
8 0.000994036617673
9 -0.00506000300676
10 -0.00538362407904
11 -0.00254234197904
12 0.376887216955
Forces in eV/Ang:
0 C -0.01212 -0.05680 0.03990
1 C -0.04963 0.01895 -0.02017
2 C 0.08029 0.14308 -0.16350
3 C -0.00871 -0.12715 -0.16231
4 C -0.11717 0.11768 -0.07324
5 C -0.04330 0.05351 0.10693
6 H -0.04991 -0.07474 0.00260
7 H 0.13451 0.09106 0.11199
8 H 0.10721 -0.04987 0.02787
9 H 0.06987 -0.02792 0.06079
10 H -0.01625 0.02194 -0.07300
11 H -0.12726 0.00776 0.00988
12 O 0.10652 -0.03213 -0.30548
Positions:
0 C 3.5118 2.4856 4.4492
1 C 4.9024 2.6120 4.3845
2 C 5.5099 3.8584 4.2999
3 C 4.7845 4.9879 4.1819
4 C 3.4093 4.7966 4.1036
5 C 2.7512 3.5730 4.2846
6 H 3.0516 1.5435 4.5991
7 H 5.5153 1.7403 4.3880
8 H 6.5624 3.9351 4.2728
9 H 5.2121 5.9650 4.0582
10 H 1.6835 3.5507 4.2912
11 H 3.1169 6.5920 3.6868
12 O 2.6426 5.7595 3.8008
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H CO C CC H |
| | HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 02:33:09 +0.96 -59.546192 0 14 +1.0000
iter: 2 02:33:21 -0.26 -1.26 -63.344478 0 5 +1.0000
iter: 3 02:33:34 -1.12 -1.22 -63.919565 0 7 +1.0000
iter: 4 02:33:54 -0.25 -1.15 -61.786689 0 9 +1.0000
iter: 5 02:34:06 -0.66 -1.79 -62.212801 0 7 +1.0000
iter: 6 02:34:19 -0.91 -1.87 -62.509719 0 7 +1.0000
iter: 7 02:34:31 -1.41 -1.57 -62.471838 0 6 +1.0000
iter: 8 02:34:52 -1.95 -1.71 -62.448208 0 7 +1.0000
iter: 9 02:35:11 -1.63 -1.79 -62.341232 0 6 +1.0000
iter: 10 02:35:24 -2.40 -2.13 -62.377493 0 5 +1.0000
iter: 11 02:35:36 -1.48 -2.08 -62.319420 0 7 +1.0000
iter: 12 02:35:48 -2.12 -2.22 -62.344663 0 6 +1.0000
iter: 13 02:36:09 -2.59 -2.64 -62.350334 0 5 +1.0000
iter: 14 02:36:29 -2.76 -2.53 -62.355756 0 5 +1.0000
iter: 15 02:36:49 -3.21 -2.45 -62.356896 0 4 +1.0000
iter: 16 02:37:09 -3.70 -2.41 -62.355890 0 4 +1.0000
iter: 17 02:37:30 -3.43 -2.43 -62.352538 0 5 +1.0000
iter: 18 02:37:58 -3.69 -2.50 -62.353014 0 5 +1.0000
iter: 19 02:38:18 -3.35 -2.52 -62.350678 0 6 +1.0000
iter: 20 02:38:30 -3.63 -2.73 -62.350665 0 4 +1.0000
iter: 21 02:38:43 -3.28 -2.84 -62.349826 0 4 +1.0000
iter: 22 02:38:55 -3.57 -3.00 -62.350511 0 3 +1.0000
iter: 23 02:39:15 -3.81 -2.97 -62.350687 0 4 +1.0000
iter: 24 02:39:36 -4.25 -3.03 -62.350845 0 3 +1.0000
iter: 25 02:40:06 -3.27 -3.02 -62.350685 0 5 +1.0000
iter: 26 02:40:18 -3.95 -2.98 -62.350903 0 4 +1.0000
iter: 27 02:40:39 -4.38 -3.05 -62.350891 0 3 +1.0000
iter: 28 02:41:13 -4.42 -3.09 -62.350837 0 4 +1.0000
iter: 29 02:41:49 -4.65 -3.15 -62.350875 0 4 +1.0000
iter: 30 02:42:01 -3.85 -3.15 -62.351441 0 4 +1.0000
iter: 31 02:42:29 -3.64 -2.92 -62.350542 0 4 +1.0000
iter: 32 02:42:42 -4.28 -3.21 -62.350949 0 4 +1.0000
iter: 33 02:42:54 -4.73 -3.09 -62.351076 0 4 +1.0000
iter: 34 02:43:06 -4.68 -3.07 -62.350856 0 4 +1.0000
iter: 35 02:43:18 -3.97 -3.16 -62.350591 0 4 +1.0000
iter: 36 02:43:31 -4.39 -3.37 -62.350706 0 4 +1.0000
iter: 37 02:43:43 -4.66 -3.44 -62.350759 0 3 +1.0000
iter: 38 02:44:07 -5.30 -3.43 -62.350741 0 3 +1.0000
iter: 39 02:44:19 -4.33 -3.45 -62.350730 0 4 +1.0000
iter: 40 02:44:32 -4.46 -3.40 -62.350732 0 4 +1.0000
iter: 41 02:44:56 -5.01 -3.62 -62.350749 0 3 +1.0000
iter: 42 02:45:32 -5.31 -3.62 -62.350756 0 3 +1.0000
iter: 43 02:45:52 -5.13 -3.64 -62.350750 0 3 +1.0000
iter: 44 02:46:04 -5.85 -3.65 -62.350731 0 2 +1.0000
iter: 45 02:46:17 -5.88 -3.66 -62.350734 0 3 +1.0000
iter: 46 02:46:57 -6.05 -3.75 -62.350735 0 3 +1.0000
iter: 47 02:47:09 -6.38 -3.76 -62.350756 0 2 +1.0000
iter: 48 02:47:21 -6.64 -3.75 -62.350773 0 2 +1.0000
iter: 49 02:48:09 -5.57 -3.77 -62.350759 0 4 +1.0000
iter: 50 02:48:45 -5.88 -4.10 -62.350765 0 3 +1.0000
iter: 51 02:49:21 -5.57 -4.23 -62.350756 0 2 +1.0000
iter: 52 02:49:25 -6.30 -4.24 -62.350764 0 1 +1.0000
iter: 53 02:49:37 -6.22 -4.17 -62.350782 0 2 +1.0000
iter: 54 02:49:49 -6.17 -4.07 -62.350754 0 2 +1.0000
iter: 55 02:50:01 -6.40 -4.03 -62.350771 0 2 +1.0000
iter: 56 02:50:13 -6.63 -3.97 -62.350747 0 2 +1.0000
iter: 57 02:50:26 -7.06 -4.00 -62.350742 0 1 +1.0000
iter: 58 02:50:38 -6.81 -4.02 -62.350754 0 2 +1.0000
iter: 59 02:50:50 -6.13 -4.07 -62.350740 0 2 +1.0000
iter: 60 02:51:02 -6.35 -4.13 -62.350766 0 2 +1.0000
iter: 61 02:51:14 -6.31 -4.14 -62.350780 0 2 +1.0000
iter: 62 02:51:27 -6.37 -4.19 -62.350745 0 2 +1.0000
iter: 63 02:51:31 -5.90 -4.19 -62.350751 0 3 +1.0000
iter: 64 02:51:35 -5.74 -4.12 -62.350757 0 3 +1.0000
iter: 65 02:51:40 -6.48 -4.57 -62.350733 0 2 +1.0000
iter: 66 02:51:44 -6.80 -4.77 -62.350754 0 2 +1.0000
iter: 67 02:51:48 -6.98 -4.60 -62.350767 0 1 +1.0000
iter: 68 02:52:00 -6.81 -4.48 -62.350766 0 2 +1.0000
iter: 69 02:52:13 -7.32 -4.60 -62.350743 0 1 +1.0000
iter: 70 02:52:25 -6.95 -4.57 -62.350755 0 2 +1.0000
iter: 71 02:52:37 -7.22 -4.42 -62.350760 0 1 +1.0000
iter: 72 02:52:49 -6.98 -4.38 -62.350758 0 1 +1.0000
iter: 73 02:53:01 -7.25 -4.27 -62.350764 0 1 +1.0000
iter: 74 02:53:06 -7.36 -4.33 -62.350801 0 1 +1.0000
iter: 75 02:53:10 -7.27 -4.24 -62.350740 0 1 +1.0000
iter: 76 02:53:14 -7.25 -4.20 -62.350801 0 1 +1.0000
iter: 77 02:53:19 -6.42 -4.16 -62.350754 0 2 +1.0000
iter: 78 02:53:23 -6.69 -4.42 -62.350766 0 2 +1.0000
iter: 79 02:53:27 -6.87 -4.21 -62.350763 0 2 +1.0000
iter: 80 02:53:31 -5.89 -4.36 -62.350744 0 2 +1.0000
iter: 81 02:53:36 -6.45 -4.48 -62.350760 0 2 +1.0000
iter: 82 02:53:40 -6.61 -4.67 -62.350762 0 2 +1.0000
iter: 83 02:53:44 -6.76 -4.57 -62.350756 0 2 +1.0000
iter: 84 02:53:49 -6.96 -4.70 -62.350774 0 2 +1.0000
iter: 85 02:53:53 -6.98 -4.67 -62.350771 0 2 +1.0000
iter: 86 02:53:57 -7.10 -5.02 -62.350765 0 1 +1.0000
iter: 87 02:54:02 -7.10 -5.02 -62.350770 0 1 +1.0000
iter: 88 02:54:06 -6.96 -4.78 -62.350776 0 1 +1.0000
iter: 89 02:54:34 -6.72 -4.55 -62.350737 0 1 +1.0000
iter: 90 02:54:46 -7.19 -4.61 -62.350739 0 1 +1.0000
iter: 91 02:54:58 -7.37 -4.69 -62.350760 0 1 +1.0000
iter: 92 02:55:11 -7.23 -4.74 -62.350766 0 2 +1.0000
iter: 93 02:55:15 -7.03 -4.52 -62.350738 0 2 +1.0000
iter: 94 02:55:19 -6.78 -4.86 -62.350740 0 2 +1.0000
iter: 95 02:55:23 -6.88 -4.96 -62.350746 0 1 +1.0000
iter: 96 02:55:28 -7.04 -4.69 -62.350740 0 1 +1.0000
iter: 97 02:55:32 -7.42 -4.51 -62.350766 0 1 +1.0000
------------------------------------
Converged After 97 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +87.149624
Potential: -89.814764
External: +0.000000
XC: -61.077229
Entropy (-ST): -0.000000
Local: +1.391603
-------------------------
Free Energy: -62.350766
Zero Kelvin: -62.350766
Fermi Level: -11.76753
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.76593 1.00000 -37.17939 1.00000
1 -30.71848 1.00000 -30.57252 1.00000
2 -27.95397 1.00000 -27.88530 1.00000
3 -27.43799 1.00000 -27.17473 1.00000
4 -24.92103 1.00000 -24.74416 1.00000
5 -23.87946 1.00000 -23.73245 1.00000
6 -22.43274 1.00000 -22.31059 1.00000
7 -20.88412 1.00000 -20.80803 1.00000
8 -20.37443 1.00000 -20.25371 1.00000
9 -19.54902 1.00000 -18.97401 1.00000
10 -18.99520 1.00000 -18.90003 1.00000
11 -18.81374 1.00000 -18.77029 1.00000
12 -18.06737 1.00000 -18.01785 1.00000
13 -17.12464 1.00000 -17.05137 1.00000
14 -16.42777 1.00000 -16.39384 1.00000
15 -16.21996 1.00000 -15.40288 1.00000
16 -13.60784 1.00000 -13.40302 1.00000
17 -12.98775 1.00000 -10.54730 0.00000
18 -6.63815 0.00000 -6.27331 0.00000
19 -6.51129 0.00000 -6.03141 0.00000
20 -3.35954 0.00000 -3.24230 0.00000
21 -2.77549 0.00000 -2.49713 0.00000
22 -2.42901 0.00000 -2.28571 0.00000
23 -2.30225 0.00000 -2.21176 0.00000
24 -1.54516 0.00000 -1.36280 0.00000
25 -1.23306 0.00000 -1.16526 0.00000
26 -1.13550 0.00000 -0.98972 0.00000
27 -0.41294 0.00000 -0.34397 0.00000
28 -0.26639 0.00000 -0.18594 0.00000
29 -0.06695 0.00000 0.08423 0.00000
30 0.08907 0.00000 0.19918 0.00000
31 0.51163 0.00000 0.59896 0.00000
32 0.77706 0.00000 0.90920 0.00000
33 0.89831 0.00000 0.98041 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.437, 5.758, 4.024): 6.159 -5.621
1 ( 2.063, 3.572, 4.305): 4.896 -4.616
2 ( 5.048, 5.635, 4.121): 4.859 -4.626
3 ( 4.862, 2.918, 4.125): 3.539 -3.029
4 ( 5.184, 3.237, 4.460): 5.077 -4.869
5 ( 5.139, 4.441, 4.307): 5.235 -5.064
6 ( 4.079, 4.913, 4.233): 5.158 -5.020
7 ( 3.127, 3.056, 4.465): 5.232 -5.048
8 ( 2.986, 5.404, 3.949): 6.182 -5.868
9 ( 3.212, 1.870, 4.543): 4.962 -4.601
10 ( 6.194, 3.903, 4.281): 4.982 -4.618
11 ( 5.301, 2.056, 4.428): 4.921 -4.577
12 ( 2.913, 6.191, 3.758): 6.092 -5.593
13 ( 3.089, 4.203, 4.245): 5.184 -5.046
14 ( 4.222, 2.556, 4.478): 5.123 -4.914
15 ( 2.590, 5.636, 3.525): 6.057 -5.541
16 ( 4.548, 4.707, 4.009): 3.454 -2.968
17 ( 3.099, 3.422, 4.103): 3.449 -2.956
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.328, 5.736, 3.775): 6.259 -5.759
1 ( 5.053, 5.641, 4.103): 4.874 -4.645
2 ( 2.054, 3.567, 4.289): 4.914 -4.637
3 ( 5.194, 3.247, 4.352): 5.185 -5.001
4 ( 4.204, 2.554, 4.454): 5.148 -4.946
5 ( 3.135, 3.047, 4.483): 5.214 -5.028
6 ( 3.096, 4.198, 4.206): 5.213 -5.081
7 ( 4.078, 4.905, 4.161): 5.223 -5.097
8 ( 2.961, 5.359, 3.651): 5.494 -5.035
9 ( 6.193, 3.904, 4.291): 4.981 -4.616
10 ( 5.143, 4.433, 4.304): 5.241 -5.075
11 ( 5.311, 2.039, 4.384): 4.957 -4.621
12 ( 2.902, 6.198, 3.736): 6.092 -5.600
13 ( 3.214, 1.874, 4.555): 4.957 -4.595
14 ( 5.074, 4.246, 4.162): 3.300 -2.801
15 ( 2.902, 5.482, 4.166): 5.541 -5.074
16 ( 3.358, 2.951, 4.169): 3.398 -2.916
--------------------------------------------------
Total SIC energy : 11.45116
Stabilizing potential: 0.00000
Center of Charge: [ 4.1663118 4.28794252 4.19478835]
Total Magnetic Moment: 1.000000
Spin contamination: 0.181139 electrons
Local Magnetic Moments:
0 -0.0852470377057
1 0.359850607091
2 -0.0571015201491
3 0.148835481122
4 0.110428815482
5 0.165343940125
6 0.00175530815401
7 -0.0104752119548
8 0.00103325434104
9 -0.0048241833905
10 -0.00544393655876
11 -0.00239515005751
12 0.378239633501
Forces in eV/Ang:
0 C -0.04366 -0.08060 -0.03174
1 C 0.00101 0.00140 0.04457
2 C 0.08393 0.32173 -0.18733
3 C -0.05508 -0.21652 -0.16938
4 C -0.16877 0.21546 -0.09168
5 C -0.10564 -0.03472 0.07174
6 H -0.09183 -0.15560 0.00895
7 H 0.17588 -0.06920 0.12129
8 H 0.14770 -0.12844 0.04732
9 H 0.09388 -0.00367 0.06095
10 H 0.05615 0.07921 -0.04925
11 H -0.14774 -0.04018 -0.03550
12 O 0.00214 0.14624 -0.36877
Positions:
0 C 3.5259 2.4897 4.4573
1 C 4.9161 2.6223 4.3851
2 C 5.5226 3.8699 4.2894
3 C 4.7925 4.9921 4.1629
4 C 3.4191 4.7948 4.0842
5 C 2.7600 3.5717 4.2732
6 H 3.0731 1.5459 4.6208
7 H 5.5361 1.7563 4.3892
8 H 6.5740 3.9528 4.2587
9 H 5.2141 5.9708 4.0317
10 H 1.6927 3.5438 4.2624
11 H 3.1339 6.5916 3.6792
12 O 2.6553 5.7595 3.7774
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H CO C CC H |
| | HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 02:56:56 +0.80 -60.402468 0 14 +1.0000
iter: 2 02:57:09 -0.42 -1.34 -63.078700 0 5 +1.0000
iter: 3 02:57:21 -1.28 -1.30 -63.477083 0 6 +1.0000
iter: 4 02:57:42 -0.38 -1.22 -61.922848 0 9 +1.0000
iter: 5 02:57:54 -0.85 -1.92 -62.269970 0 7 +1.0000
iter: 6 02:58:07 -1.11 -1.96 -62.457297 0 6 +1.0000
iter: 7 02:58:27 -1.60 -1.66 -62.426884 0 6 +1.0000
iter: 8 02:58:40 -2.18 -1.81 -62.415118 0 7 +1.0000
iter: 9 02:58:52 -1.99 -1.91 -62.360972 0 6 +1.0000
iter: 10 02:59:04 -2.70 -2.19 -62.373569 0 4 +1.0000
iter: 11 02:59:17 -1.80 -2.19 -62.340792 0 6 +1.0000
iter: 12 02:59:29 -2.40 -2.40 -62.354467 0 6 +1.0000
iter: 13 02:59:49 -2.75 -2.79 -62.357877 0 5 +1.0000
iter: 14 03:00:10 -2.92 -2.63 -62.359185 0 5 +1.0000
iter: 15 03:00:30 -3.18 -2.64 -62.361869 0 5 +1.0000
iter: 16 03:00:50 -3.13 -2.56 -62.362382 0 5 +1.0000
iter: 17 03:01:03 -2.93 -2.52 -62.357575 0 5 +1.0000
iter: 18 03:01:23 -3.35 -2.75 -62.357859 0 5 +1.0000
iter: 19 03:01:35 -3.62 -2.90 -62.357967 0 5 +1.0000
iter: 20 03:01:48 -3.94 -2.96 -62.358234 0 3 +1.0000
iter: 21 03:02:00 -3.96 -2.98 -62.358582 0 5 +1.0000
iter: 22 03:02:20 -3.33 -3.01 -62.359537 0 5 +1.0000
iter: 23 03:03:04 -3.49 -2.80 -62.360563 0 4 +1.0000
iter: 24 03:03:25 -3.65 -2.69 -62.359120 0 5 +1.0000
iter: 25 03:03:37 -3.15 -2.82 -62.362797 0 5 +1.0000
iter: 26 03:03:57 -3.10 -2.57 -62.357731 0 5 +1.0000
iter: 27 03:04:10 -3.06 -2.87 -62.357168 0 4 +1.0000
iter: 28 03:04:22 -3.52 -3.35 -62.358150 0 3 +1.0000
iter: 29 03:04:34 -4.11 -3.38 -62.358450 0 3 +1.0000
iter: 30 03:05:10 -4.46 -3.35 -62.358543 0 3 +1.0000
iter: 31 03:05:23 -4.16 -3.29 -62.358653 0 4 +1.0000
iter: 32 03:05:43 -4.40 -3.19 -62.358736 0 2 +1.0000
iter: 33 03:06:17 -4.55 -3.14 -62.358882 0 3 +1.0000
iter: 34 03:06:45 -4.81 -3.08 -62.358841 0 3 +1.0000
iter: 35 03:07:12 -5.16 -3.10 -62.358891 0 3 +1.0000
iter: 36 03:07:24 -5.37 -3.08 -62.358836 0 3 +1.0000
iter: 37 03:07:48 -4.52 -3.08 -62.358578 0 4 +1.0000
iter: 38 03:08:12 -5.15 -3.16 -62.358643 0 3 +1.0000
iter: 39 03:08:25 -5.25 -3.15 -62.358658 0 4 +1.0000
iter: 40 03:08:57 -3.83 -3.15 -62.358405 0 4 +1.0000
iter: 41 03:09:09 -4.10 -3.15 -62.358537 0 4 +1.0000
iter: 42 03:09:22 -4.25 -3.12 -62.358462 0 4 +1.0000
iter: 43 03:09:34 -3.61 -3.25 -62.358557 0 4 +1.0000
iter: 44 03:09:46 -3.80 -3.18 -62.358343 0 4 +1.0000
iter: 45 03:09:58 -4.10 -3.66 -62.358413 0 3 +1.0000
iter: 46 03:10:11 -4.54 -3.52 -62.358454 0 3 +1.0000
iter: 47 03:10:23 -5.03 -3.62 -62.358483 0 2 +1.0000
iter: 48 03:10:35 -5.15 -3.55 -62.358501 0 3 +1.0000
iter: 49 03:10:55 -5.17 -3.65 -62.358494 0 3 +1.0000
iter: 50 03:11:19 -5.01 -3.51 -62.358503 0 3 +1.0000
iter: 51 03:11:32 -5.20 -3.66 -62.358480 0 3 +1.0000
iter: 52 03:11:44 -5.49 -3.69 -62.358509 0 3 +1.0000
iter: 53 03:11:48 -5.81 -3.74 -62.358486 0 3 +1.0000
iter: 54 03:11:53 -5.54 -3.69 -62.358480 0 3 +1.0000
iter: 55 03:11:57 -5.90 -3.78 -62.358483 0 3 +1.0000
iter: 56 03:12:01 -5.76 -3.84 -62.358454 0 2 +1.0000
iter: 57 03:12:06 -5.96 -3.84 -62.358469 0 3 +1.0000
iter: 58 03:12:18 -6.02 -3.90 -62.358461 0 3 +1.0000
iter: 59 03:12:29 -6.33 -3.88 -62.358496 0 2 +1.0000
iter: 60 03:12:34 -6.30 -3.89 -62.358554 0 2 +1.0000
iter: 61 03:12:38 -5.50 -3.93 -62.358484 0 3 +1.0000
iter: 62 03:12:42 -5.98 -3.96 -62.358497 0 3 +1.0000
iter: 63 03:12:47 -6.44 -4.05 -62.358493 0 2 +1.0000
iter: 64 03:12:59 -6.09 -4.09 -62.358467 0 3 +1.0000
iter: 65 03:13:03 -6.25 -4.09 -62.358528 0 2 +1.0000
iter: 66 03:13:08 -6.14 -4.09 -62.358503 0 3 +1.0000
iter: 67 03:13:12 -6.46 -4.15 -62.358507 0 2 +1.0000
iter: 68 03:13:16 -6.71 -4.20 -62.358464 0 2 +1.0000
iter: 69 03:13:28 -6.78 -4.24 -62.358457 0 2 +1.0000
iter: 70 03:13:32 -7.19 -4.24 -62.358471 0 1 +1.0000
iter: 71 03:13:37 -6.36 -4.26 -62.358471 0 2 +1.0000
iter: 72 03:13:41 -6.84 -4.27 -62.358452 0 2 +1.0000
iter: 73 03:13:45 -6.17 -4.26 -62.358457 0 2 +1.0000
iter: 74 03:13:50 -5.99 -4.07 -62.358485 0 3 +1.0000
iter: 75 03:13:54 -6.74 -4.28 -62.358452 0 1 +1.0000
iter: 76 03:13:58 -6.35 -4.26 -62.358499 0 2 +1.0000
iter: 77 03:14:03 -6.87 -4.27 -62.358486 0 2 +1.0000
iter: 78 03:14:07 -7.44 -4.33 -62.358501 0 1 +1.0000
------------------------------------
Converged After 78 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +87.126243
Potential: -89.785611
External: +0.000000
XC: -61.097257
Entropy (-ST): -0.000000
Local: +1.398124
-------------------------
Free Energy: -62.358501
Zero Kelvin: -62.358501
Fermi Level: -11.76137
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.76696 1.00000 -37.17007 1.00000
1 -30.72228 1.00000 -30.57265 1.00000
2 -27.96998 1.00000 -27.89667 1.00000
3 -27.42627 1.00000 -27.15923 1.00000
4 -24.91513 1.00000 -24.73523 1.00000
5 -23.88723 1.00000 -23.73608 1.00000
6 -22.43666 1.00000 -22.31073 1.00000
7 -20.89896 1.00000 -20.81995 1.00000
8 -20.36652 1.00000 -20.24341 1.00000
9 -19.53910 1.00000 -18.98311 1.00000
10 -19.00653 1.00000 -18.90042 1.00000
11 -18.82157 1.00000 -18.77583 1.00000
12 -18.07139 1.00000 -18.02210 1.00000
13 -17.12710 1.00000 -17.04964 1.00000
14 -16.44189 1.00000 -16.40737 1.00000
15 -16.21552 1.00000 -15.41161 1.00000
16 -13.61537 1.00000 -13.42616 1.00000
17 -12.98280 1.00000 -10.53995 0.00000
18 -6.64483 0.00000 -6.28064 0.00000
19 -6.51622 0.00000 -6.03582 0.00000
20 -3.35321 0.00000 -3.23636 0.00000
21 -2.77016 0.00000 -2.47548 0.00000
22 -2.45262 0.00000 -2.32373 0.00000
23 -2.30721 0.00000 -2.21835 0.00000
24 -1.55018 0.00000 -1.37033 0.00000
25 -1.23830 0.00000 -1.16874 0.00000
26 -1.13946 0.00000 -0.99089 0.00000
27 -0.41936 0.00000 -0.34829 0.00000
28 -0.27189 0.00000 -0.19403 0.00000
29 -0.06349 0.00000 0.08966 0.00000
30 0.08526 0.00000 0.19523 0.00000
31 0.48835 0.00000 0.57590 0.00000
32 0.78757 0.00000 0.92532 0.00000
33 0.89918 0.00000 0.97736 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.476, 5.749, 4.023): 6.120 -5.587
1 ( 2.072, 3.568, 4.285): 4.896 -4.618
2 ( 5.052, 5.641, 4.094): 4.863 -4.629
3 ( 4.868, 2.919, 4.125): 3.539 -3.027
4 ( 5.197, 3.248, 4.454): 5.073 -4.865
5 ( 5.150, 4.450, 4.296): 5.239 -5.067
6 ( 4.087, 4.913, 4.212): 5.164 -5.027
7 ( 3.136, 3.056, 4.460): 5.233 -5.050
8 ( 3.002, 5.395, 3.899): 6.188 -5.880
9 ( 3.231, 1.873, 4.559): 4.962 -4.602
10 ( 6.206, 3.918, 4.268): 4.985 -4.616
11 ( 5.318, 2.069, 4.430): 4.922 -4.580
12 ( 2.928, 6.191, 3.741): 6.094 -5.597
13 ( 3.098, 4.203, 4.231): 5.179 -5.043
14 ( 4.236, 2.565, 4.482): 5.122 -4.914
15 ( 2.571, 5.654, 3.508): 6.090 -5.570
16 ( 4.565, 4.705, 3.998): 3.454 -2.966
17 ( 3.108, 3.429, 4.098): 3.446 -2.953
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.341, 5.737, 3.752): 6.252 -5.753
1 ( 5.056, 5.647, 4.080): 4.874 -4.643
2 ( 2.063, 3.562, 4.267): 4.915 -4.640
3 ( 5.207, 3.258, 4.350): 5.180 -4.996
4 ( 4.218, 2.563, 4.459): 5.147 -4.945
5 ( 3.145, 3.049, 4.482): 5.211 -5.025
6 ( 3.104, 4.197, 4.188): 5.210 -5.079
7 ( 4.087, 4.905, 4.143): 5.225 -5.098
8 ( 2.972, 5.358, 3.629): 5.510 -5.056
9 ( 6.204, 3.919, 4.281): 4.983 -4.613
10 ( 5.153, 4.442, 4.301): 5.240 -5.071
11 ( 5.328, 2.051, 4.385): 4.957 -4.624
12 ( 2.916, 6.198, 3.718): 6.093 -5.602
13 ( 3.233, 1.877, 4.571): 4.956 -4.596
14 ( 5.084, 4.254, 4.127): 3.315 -2.819
15 ( 2.912, 5.481, 4.145): 5.525 -5.057
16 ( 3.371, 2.951, 4.170): 3.398 -2.916
--------------------------------------------------
Total SIC energy : 11.43451
Stabilizing potential: 0.00000
Center of Charge: [ 4.18529765 4.28930076 4.18694816]
Total Magnetic Moment: 1.000000
Spin contamination: 0.181987 electrons
Local Magnetic Moments:
0 -0.0852568793819
1 0.360987945744
2 -0.0574288143154
3 0.147332170356
4 0.109949099396
5 0.16567667261
6 0.00177954191781
7 -0.0104066297557
8 0.0010420085917
9 -0.00470064118296
10 -0.00549099674125
11 -0.0022982008098
12 0.378814723572
Forces in eV/Ang:
0 C 0.00736 -0.05654 -0.07216
1 C 0.02468 0.03310 0.07800
2 C 0.05887 0.21549 -0.17200
3 C -0.09784 -0.13249 -0.15409
4 C -0.28850 0.21060 -0.12768
5 C -0.06947 -0.02164 0.03451
6 H -0.08904 -0.14864 0.01180
7 H 0.16206 -0.13515 0.13993
8 H 0.15418 -0.15698 0.05542
9 H 0.09452 0.00379 0.05808
10 H 0.03612 0.08522 -0.02123
11 H -0.16292 -0.03669 -0.07968
12 O -0.11160 0.17778 -0.23833
Positions:
0 C 3.5305 2.4874 4.4603
1 C 4.9216 2.6266 4.3838
2 C 5.5302 3.8775 4.2755
3 C 4.7936 4.9926 4.1440
4 C 3.4170 4.7972 4.0709
5 C 2.7631 3.5707 4.2734
6 H 3.0781 1.5409 4.6282
7 H 5.5530 1.7651 4.3965
8 H 6.5831 3.9544 4.2559
9 H 5.2172 5.9714 4.0257
10 H 1.6980 3.5455 4.2483
11 H 3.1363 6.5918 3.6732
12 O 2.6533 5.7619 3.7583
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H CO C CC H |
| | HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 03:14:35 +0.47 -61.486039 0 14 +1.0000
iter: 2 03:14:48 -0.77 -1.52 -62.716867 0 4 +1.0000
iter: 3 03:15:00 -1.64 -1.49 -62.892715 0 6 +1.0000
iter: 4 03:15:13 -0.65 -1.42 -62.141304 0 8 +1.0000
iter: 5 03:15:25 -1.15 -2.20 -62.341578 0 6 +1.0000
iter: 6 03:15:38 -1.43 -2.04 -62.438171 0 6 +1.0000
iter: 7 03:15:50 -1.84 -1.77 -62.394701 0 6 +1.0000
iter: 8 03:16:02 -2.41 -1.98 -62.393830 0 6 +1.0000
iter: 9 03:16:15 -2.63 -2.08 -62.382045 0 5 +1.0000
iter: 10 03:16:27 -2.71 -2.23 -62.375051 0 5 +1.0000
iter: 11 03:16:40 -2.30 -2.43 -62.368013 0 6 +1.0000
iter: 12 03:16:52 -2.71 -2.75 -62.371769 0 5 +1.0000
iter: 13 03:17:04 -2.90 -2.90 -62.374740 0 5 +1.0000
iter: 14 03:17:25 -3.37 -2.64 -62.374949 0 5 +1.0000
iter: 15 03:17:44 -3.91 -2.65 -62.375160 0 5 +1.0000
iter: 16 03:17:56 -3.71 -2.65 -62.373793 0 5 +1.0000
iter: 17 03:18:24 -3.74 -2.74 -62.373392 0 5 +1.0000
iter: 18 03:18:37 -3.51 -2.83 -62.372618 0 5 +1.0000
iter: 19 03:18:49 -3.28 -3.00 -62.372221 0 5 +1.0000
iter: 20 03:19:01 -3.69 -3.18 -62.372677 0 4 +1.0000
iter: 21 03:19:22 -4.12 -3.26 -62.372823 0 4 +1.0000
iter: 22 03:19:34 -4.82 -3.26 -62.372760 0 4 +1.0000
iter: 23 03:19:58 -5.09 -3.31 -62.372747 0 3 +1.0000
iter: 24 03:20:10 -4.72 -3.33 -62.372778 0 4 +1.0000
iter: 25 03:20:23 -4.91 -3.36 -62.372827 0 4 +1.0000
iter: 26 03:20:47 -5.32 -3.45 -62.372840 0 3 +1.0000
iter: 27 03:21:23 -5.76 -3.46 -62.372745 0 2 +1.0000
iter: 28 03:21:27 -5.74 -3.46 -62.372789 0 3 +1.0000
iter: 29 03:21:39 -5.61 -3.48 -62.372818 0 3 +1.0000
iter: 30 03:21:51 -5.09 -3.56 -62.372723 0 3 +1.0000
iter: 31 03:22:04 -5.68 -3.57 -62.372806 0 3 +1.0000
iter: 32 03:22:40 -5.25 -3.58 -62.372845 0 3 +1.0000
iter: 33 03:22:44 -6.10 -3.59 -62.372703 0 2 +1.0000
iter: 34 03:22:48 -4.28 -3.61 -62.372790 0 4 +1.0000
iter: 35 03:23:01 -4.75 -3.39 -62.372813 0 4 +1.0000
iter: 36 03:23:25 -4.70 -3.67 -62.372768 0 4 +1.0000
iter: 37 03:23:36 -5.21 -3.88 -62.372905 0 1 +1.0000
iter: 38 03:24:16 -5.02 -3.79 -62.372702 0 3 +1.0000
iter: 39 03:24:28 -5.76 -3.83 -62.372809 0 3 +1.0000
iter: 40 03:24:33 -5.68 -3.93 -62.372846 0 3 +1.0000
iter: 41 03:24:37 -5.79 -3.82 -62.372714 0 3 +1.0000
iter: 42 03:24:41 -6.18 -3.93 -62.372808 0 3 +1.0000
iter: 43 03:24:46 -5.01 -3.88 -62.372789 0 3 +1.0000
iter: 44 03:24:50 -5.61 -3.97 -62.372749 0 3 +1.0000
iter: 45 03:24:54 -5.69 -4.25 -62.372754 0 3 +1.0000
iter: 46 03:24:59 -6.37 -4.52 -62.372801 0 2 +1.0000
iter: 47 03:25:03 -7.00 -4.59 -62.372812 0 2 +1.0000
iter: 48 03:25:07 -7.31 -4.64 -62.372795 0 1 +1.0000
iter: 49 03:25:12 -7.82 -4.64 -62.372844 0 1 +1.0000
------------------------------------
Converged After 49 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +85.875933
Potential: -88.821457
External: +0.000000
XC: -60.826277
Entropy (-ST): -0.000000
Local: +1.398957
-------------------------
Free Energy: -62.372844
Zero Kelvin: -62.372844
Fermi Level: -11.75245
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.75600 1.00000 -37.16335 1.00000
1 -30.69187 1.00000 -30.53811 1.00000
2 -27.95674 1.00000 -27.87841 1.00000
3 -27.40011 1.00000 -27.13243 1.00000
4 -24.89373 1.00000 -24.71159 1.00000
5 -23.87203 1.00000 -23.71753 1.00000
6 -22.43033 1.00000 -22.29991 1.00000
7 -20.89663 1.00000 -20.81478 1.00000
8 -20.35474 1.00000 -20.23164 1.00000
9 -19.51970 1.00000 -18.96577 1.00000
10 -18.99090 1.00000 -18.89123 1.00000
11 -18.81256 1.00000 -18.76117 1.00000
12 -18.09088 1.00000 -18.03916 1.00000
13 -17.10538 1.00000 -17.02516 1.00000
14 -16.44605 1.00000 -16.41203 1.00000
15 -16.19890 1.00000 -15.41141 1.00000
16 -13.60659 1.00000 -13.44045 1.00000
17 -12.97192 1.00000 -10.53299 0.00000
18 -6.66813 0.00000 -6.28115 0.00000
19 -6.51666 0.00000 -6.05535 0.00000
20 -3.34375 0.00000 -3.22666 0.00000
21 -2.78574 0.00000 -2.47848 0.00000
22 -2.44927 0.00000 -2.32882 0.00000
23 -2.28974 0.00000 -2.20435 0.00000
24 -1.55227 0.00000 -1.37230 0.00000
25 -1.25011 0.00000 -1.17951 0.00000
26 -1.15126 0.00000 -1.00294 0.00000
27 -0.42431 0.00000 -0.35157 0.00000
28 -0.27867 0.00000 -0.20246 0.00000
29 -0.05812 0.00000 0.09818 0.00000
30 0.07492 0.00000 0.18581 0.00000
31 0.46937 0.00000 0.55832 0.00000
32 0.78978 0.00000 0.93045 0.00000
33 0.89572 0.00000 0.97245 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.474, 5.750, 4.003): 6.112 -5.578
1 ( 2.075, 3.567, 4.278): 4.900 -4.624
2 ( 5.053, 5.643, 4.080): 4.864 -4.630
3 ( 4.868, 2.916, 4.120): 3.536 -3.024
4 ( 5.202, 3.255, 4.447): 5.061 -4.852
5 ( 5.154, 4.455, 4.282): 5.242 -5.069
6 ( 4.087, 4.915, 4.195): 5.159 -5.022
7 ( 3.139, 3.054, 4.459): 5.230 -5.049
8 ( 2.999, 5.395, 3.881): 6.184 -5.877
9 ( 3.237, 1.870, 4.565): 4.955 -4.594
10 ( 6.213, 3.923, 4.260): 4.985 -4.612
11 ( 5.329, 2.076, 4.434): 4.916 -4.574
12 ( 2.927, 6.192, 3.728): 6.098 -5.601
13 ( 3.098, 4.204, 4.224): 5.174 -5.038
14 ( 4.242, 2.566, 4.484): 5.117 -4.909
15 ( 2.569, 5.658, 3.488): 6.092 -5.570
16 ( 4.575, 4.702, 3.977): 3.453 -2.965
17 ( 3.109, 3.436, 4.103): 3.438 -2.942
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.339, 5.741, 3.733): 6.251 -5.751
1 ( 5.057, 5.648, 4.069): 4.874 -4.643
2 ( 2.066, 3.562, 4.260): 4.919 -4.647
3 ( 5.213, 3.264, 4.343): 5.169 -4.983
4 ( 4.223, 2.564, 4.460): 5.143 -4.941
5 ( 3.148, 3.048, 4.482): 5.208 -5.023
6 ( 3.105, 4.198, 4.182): 5.205 -5.074
7 ( 4.087, 4.906, 4.128): 5.218 -5.091
8 ( 2.970, 5.359, 3.612): 5.518 -5.065
9 ( 6.211, 3.924, 4.275): 4.981 -4.607
10 ( 5.157, 4.447, 4.300): 5.230 -5.058
11 ( 5.339, 2.058, 4.389): 4.951 -4.618
12 ( 2.916, 6.199, 3.702): 6.095 -5.603
13 ( 3.239, 1.875, 4.576): 4.951 -4.588
14 ( 5.089, 4.262, 4.081): 3.339 -2.850
15 ( 2.909, 5.485, 4.128): 5.515 -5.043
16 ( 3.377, 2.949, 4.176): 3.390 -2.906
--------------------------------------------------
Total SIC energy : 11.45280
Stabilizing potential: 0.00000
Center of Charge: [ 4.19319166 4.28578629 4.1867228 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.182875 electrons
Local Magnetic Moments:
0 -0.0859266270389
1 0.363240324567
2 -0.0579067608228
3 0.144606328646
4 0.110564503861
5 0.167359799376
6 0.00176114858647
7 -0.0104982075739
8 0.00103105717002
9 -0.00457577016281
10 -0.00553357557628
11 -0.00220845205885
12 0.378086231028
Forces in eV/Ang:
0 C 0.05068 0.00845 -0.08219
1 C 0.12395 0.02294 0.07599
2 C -0.10738 -0.06945 -0.10064
3 C -0.12975 0.01421 -0.10492
4 C -0.20141 0.08417 -0.12754
5 C 0.01843 0.05448 -0.08458
6 H -0.03297 -0.02618 -0.01090
7 H 0.04461 -0.08670 0.13878
8 H 0.10299 -0.10805 0.03063
9 H 0.06752 0.04197 0.01467
10 H -0.05499 0.03441 0.02790
11 H -0.16225 0.02029 -0.13094
12 O -0.06221 -0.01739 -0.11860
Positions:
0 C 3.5316 2.4842 4.4601
1 C 4.9249 2.6271 4.3822
2 C 5.5301 3.8785 4.2613
3 C 4.7902 4.9918 4.1271
4 C 3.4100 4.8003 4.0607
5 C 2.7643 3.5717 4.2767
6 H 3.0763 1.5355 4.6277
7 H 5.5654 1.7699 4.4072
8 H 6.5887 3.9485 4.2585
9 H 5.2204 5.9704 4.0290
10 H 1.6992 3.5500 4.2433
11 H 3.1301 6.5935 3.6673
12 O 2.6466 5.7627 3.7425
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H CO C CC H |
| | HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 03:25:40 +0.35 -61.729308 0 13 +1.0000
iter: 2 03:25:53 -0.91 -1.62 -62.618518 0 4 +1.0000
iter: 3 03:26:05 -1.78 -1.58 -62.738616 0 6 +1.0000
iter: 4 03:26:17 -0.76 -1.51 -62.207865 0 8 +1.0000
iter: 5 03:26:30 -1.28 -2.32 -62.368640 0 6 +1.0000
iter: 6 03:26:42 -1.58 -2.05 -62.440129 0 6 +1.0000
iter: 7 03:26:55 -1.75 -1.82 -62.381133 0 6 +1.0000
iter: 8 03:27:07 -2.47 -2.11 -62.394555 0 6 +1.0000
iter: 9 03:27:19 -3.06 -2.17 -62.393012 0 5 +1.0000
iter: 10 03:27:39 -2.53 -2.23 -62.380217 0 5 +1.0000
iter: 11 03:27:51 -2.63 -2.53 -62.379522 0 6 +1.0000
iter: 12 03:28:03 -2.62 -2.75 -62.380157 0 5 +1.0000
iter: 13 03:28:16 -2.93 -2.99 -62.382860 0 4 +1.0000
iter: 14 03:28:28 -3.42 -2.73 -62.382899 0 5 +1.0000
iter: 15 03:28:40 -3.71 -2.81 -62.382184 0 4 +1.0000
iter: 16 03:28:53 -3.87 -2.92 -62.381876 0 4 +1.0000
iter: 17 03:29:05 -3.82 -3.02 -62.381643 0 4 +1.0000
iter: 18 03:29:17 -3.87 -3.07 -62.381706 0 5 +1.0000
iter: 19 03:29:29 -3.88 -3.11 -62.381477 0 4 +1.0000
iter: 20 03:29:42 -3.27 -3.23 -62.381709 0 5 +1.0000
iter: 21 03:29:54 -3.78 -2.96 -62.381890 0 4 +1.0000
iter: 22 03:30:06 -4.19 -3.11 -62.381755 0 5 +1.0000
iter: 23 03:30:19 -4.83 -3.16 -62.381711 0 3 +1.0000
iter: 24 03:30:39 -3.98 -3.25 -62.381642 0 4 +1.0000
iter: 25 03:30:51 -4.56 -3.66 -62.381640 0 4 +1.0000
iter: 26 03:31:03 -5.31 -3.91 -62.381595 0 2 +1.0000
iter: 27 03:31:15 -5.82 -3.90 -62.381704 0 2 +1.0000
iter: 28 03:31:39 -6.23 -3.91 -62.381695 0 2 +1.0000
iter: 29 03:32:03 -5.68 -3.90 -62.381701 0 3 +1.0000
iter: 30 03:32:16 -5.94 -3.91 -62.381659 0 3 +1.0000
iter: 31 03:32:20 -5.70 -3.90 -62.381687 0 3 +1.0000
iter: 32 03:32:44 -5.33 -3.88 -62.381625 0 3 +1.0000
iter: 33 03:32:56 -5.74 -3.91 -62.381706 0 3 +1.0000
iter: 34 03:33:01 -5.79 -3.87 -62.381670 0 4 +1.0000
iter: 35 03:33:12 -5.61 -3.87 -62.381645 0 3 +1.0000
iter: 36 03:33:17 -5.06 -3.90 -62.381625 0 3 +1.0000
iter: 37 03:33:29 -5.43 -3.79 -62.381744 0 3 +1.0000
iter: 38 03:33:41 -5.20 -3.81 -62.381731 0 3 +1.0000
iter: 39 03:33:53 -5.44 -3.89 -62.381675 0 3 +1.0000
iter: 40 03:33:58 -5.41 -3.97 -62.381709 0 3 +1.0000
iter: 41 03:34:02 -5.19 -3.85 -62.381604 0 3 +1.0000
iter: 42 03:34:06 -5.66 -4.02 -62.381682 0 3 +1.0000
iter: 43 03:34:11 -5.53 -4.19 -62.381687 0 3 +1.0000
iter: 44 03:34:23 -5.76 -4.11 -62.381640 0 3 +1.0000
iter: 45 03:34:27 -6.07 -4.21 -62.381674 0 2 +1.0000
iter: 46 03:34:31 -5.80 -4.19 -62.381701 0 3 +1.0000
iter: 47 03:34:36 -6.59 -4.25 -62.381619 0 2 +1.0000
iter: 48 03:34:40 -6.48 -4.27 -62.381721 0 2 +1.0000
iter: 49 03:34:44 -6.25 -4.23 -62.381749 0 2 +1.0000
iter: 50 03:34:49 -6.63 -4.16 -62.381630 0 2 +1.0000
iter: 51 03:34:53 -5.77 -4.21 -62.381641 0 3 +1.0000
iter: 52 03:34:57 -5.95 -4.34 -62.381701 0 3 +1.0000
iter: 53 03:35:02 -6.09 -4.31 -62.381710 0 2 +1.0000
iter: 54 03:35:06 -6.59 -4.17 -62.381575 0 1 +1.0000
iter: 55 03:35:17 -6.24 -4.16 -62.381567 0 2 +1.0000
iter: 56 03:35:22 -6.52 -4.32 -62.381656 0 2 +1.0000
iter: 57 03:35:26 -6.56 -4.37 -62.381695 0 2 +1.0000
iter: 58 03:35:30 -6.47 -4.28 -62.381655 0 3 +1.0000
iter: 59 03:35:35 -6.08 -4.37 -62.381612 0 2 +1.0000
iter: 60 03:35:46 -6.50 -4.34 -62.381701 0 2 +1.0000
iter: 61 03:35:51 -6.34 -4.38 -62.381740 0 2 +1.0000
iter: 62 03:35:55 -6.78 -4.46 -62.381641 0 2 +1.0000
iter: 63 03:35:59 -6.10 -4.46 -62.381680 0 2 +1.0000
iter: 64 03:36:04 -6.04 -4.37 -62.381697 0 3 +1.0000
iter: 65 03:36:08 -6.64 -4.89 -62.381729 0 1 +1.0000
iter: 66 03:36:12 -7.17 -4.96 -62.381576 0 1 +1.0000
iter: 67 03:36:17 -7.84 -5.11 -62.381646 0 1 +1.0000
------------------------------------
Converged After 67 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.676130
Potential: -87.906979
External: +0.000000
XC: -60.551818
Entropy (-ST): -0.000000
Local: +1.401021
-------------------------
Free Energy: -62.381646
Zero Kelvin: -62.381646
Fermi Level: -11.75437
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.76653 1.00000 -37.17712 1.00000
1 -30.66115 1.00000 -30.50363 1.00000
2 -27.92332 1.00000 -27.83895 1.00000
3 -27.38938 1.00000 -27.12298 1.00000
4 -24.88707 1.00000 -24.70228 1.00000
5 -23.84038 1.00000 -23.68316 1.00000
6 -22.42405 1.00000 -22.28936 1.00000
7 -20.88441 1.00000 -20.80020 1.00000
8 -20.35395 1.00000 -20.23010 1.00000
9 -19.51947 1.00000 -18.93755 1.00000
10 -18.95725 1.00000 -18.89087 1.00000
11 -18.77716 1.00000 -18.72565 1.00000
12 -18.09845 1.00000 -18.04349 1.00000
13 -17.08867 1.00000 -17.00635 1.00000
14 -16.41996 1.00000 -16.38819 1.00000
15 -16.18737 1.00000 -15.41188 1.00000
16 -13.58405 1.00000 -13.43723 1.00000
17 -12.97365 1.00000 -10.53509 0.00000
18 -6.67516 0.00000 -6.28407 0.00000
19 -6.51310 0.00000 -6.05453 0.00000
20 -3.33529 0.00000 -3.21837 0.00000
21 -2.80082 0.00000 -2.49477 0.00000
22 -2.44047 0.00000 -2.31767 0.00000
23 -2.27355 0.00000 -2.18932 0.00000
24 -1.55158 0.00000 -1.36901 0.00000
25 -1.26205 0.00000 -1.19095 0.00000
26 -1.15607 0.00000 -1.01071 0.00000
27 -0.42692 0.00000 -0.35181 0.00000
28 -0.28525 0.00000 -0.21043 0.00000
29 -0.05613 0.00000 0.10263 0.00000
30 0.07489 0.00000 0.18385 0.00000
31 0.44610 0.00000 0.53537 0.00000
32 0.78601 0.00000 0.92683 0.00000
33 0.89306 0.00000 0.96999 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.467, 5.750, 3.986): 6.109 -5.572
1 ( 2.076, 3.570, 4.277): 4.900 -4.623
2 ( 5.053, 5.642, 4.074): 4.863 -4.629
3 ( 4.869, 2.914, 4.112): 3.537 -3.025
4 ( 5.202, 3.257, 4.440): 5.059 -4.850
5 ( 5.151, 4.455, 4.268): 5.238 -5.064
6 ( 4.082, 4.917, 4.181): 5.152 -5.015
7 ( 3.141, 3.053, 4.459): 5.225 -5.044
8 ( 2.992, 5.396, 3.867): 6.186 -5.880
9 ( 3.236, 1.867, 4.565): 4.949 -4.586
10 ( 6.215, 3.921, 4.255): 4.974 -4.599
11 ( 5.337, 2.079, 4.439): 4.911 -4.570
12 ( 2.920, 6.194, 3.716): 6.099 -5.601
13 ( 3.096, 4.206, 4.219): 5.175 -5.039
14 ( 4.244, 2.564, 4.483): 5.110 -4.901
15 ( 2.563, 5.660, 3.472): 6.091 -5.568
16 ( 4.575, 4.701, 3.955): 3.455 -2.968
17 ( 3.108, 3.441, 4.108): 3.431 -2.932
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.333, 5.742, 3.718): 6.254 -5.751
1 ( 5.057, 5.648, 4.064): 4.873 -4.642
2 ( 2.067, 3.564, 4.259): 4.919 -4.646
3 ( 5.213, 3.266, 4.335): 5.169 -4.982
4 ( 4.226, 2.561, 4.459): 5.137 -4.935
5 ( 3.149, 3.047, 4.482): 5.201 -5.017
6 ( 3.103, 4.200, 4.179): 5.205 -5.074
7 ( 4.082, 4.909, 4.114): 5.211 -5.083
8 ( 2.963, 5.361, 3.598): 5.512 -5.056
9 ( 6.213, 3.922, 4.272): 4.969 -4.593
10 ( 5.154, 4.447, 4.297): 5.214 -5.039
11 ( 5.348, 2.061, 4.396): 4.946 -4.613
12 ( 2.910, 6.199, 3.690): 6.095 -5.601
13 ( 3.238, 1.871, 4.576): 4.945 -4.581
14 ( 5.092, 4.259, 4.040): 3.360 -2.877
15 ( 2.902, 5.486, 4.113): 5.523 -5.051
16 ( 3.376, 2.950, 4.179): 3.385 -2.900
--------------------------------------------------
Total SIC energy : 11.47095
Stabilizing potential: 0.00000
Center of Charge: [ 4.19196013 4.28614922 4.18824151]
Total Magnetic Moment: 1.000000
Spin contamination: 0.184568 electrons
Local Magnetic Moments:
0 -0.0860643107125
1 0.363878061415
2 -0.0598295371408
3 0.145973457769
4 0.110639418563
5 0.167369583018
6 0.00171598137873
7 -0.0105735427687
8 0.00107236953614
9 -0.0045952735129
10 -0.00554085297289
11 -0.00215624364202
12 0.37811088907
Forces in eV/Ang:
0 C 0.05224 0.09284 -0.07824
1 C 0.04802 -0.06383 0.06157
2 C -0.00460 -0.09668 -0.02006
3 C -0.09265 0.04750 -0.03680
4 C 0.03864 -0.04099 -0.10920
5 C -0.01492 -0.01319 -0.17724
6 H 0.02739 0.10512 -0.01913
7 H -0.03650 -0.04278 0.13515
8 H -0.12441 -0.04906 -0.00724
9 H 0.02274 0.04546 -0.03830
10 H -0.05506 -0.01082 0.05856
11 H -0.16824 0.01963 -0.17210
12 O -0.05515 -0.04206 -0.01221
Positions:
0 C 3.5319 2.4842 4.4592
1 C 4.9254 2.6252 4.3826
2 C 5.5288 3.8778 4.2549
3 C 4.7874 4.9912 4.1199
4 C 3.4078 4.8020 4.0570
5 C 2.7642 3.5725 4.2769
6 H 3.0748 1.5353 4.6267
7 H 5.5696 1.7706 4.4148
8 H 6.5867 3.9435 4.2607
9 H 5.2221 5.9703 4.0324
10 H 1.6993 3.5539 4.2417
11 H 3.1208 6.5944 3.6605
12 O 2.6421 5.7625 3.7396
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| |H CO C CC H |
| | HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 03:36:45 -0.54 -62.294439 0 12 +1.0000
iter: 2 03:36:57 -1.77 -2.04 -62.415477 0 4 +1.0000
iter: 3 03:37:10 -2.62 -2.00 -62.432871 0 5 +1.0000
iter: 4 03:37:30 -1.54 -1.93 -62.358487 0 7 +1.0000
iter: 5 03:37:43 -2.21 -2.71 -62.386260 0 4 +1.0000
iter: 6 03:37:55 -2.51 -2.45 -62.395306 0 5 +1.0000
iter: 7 03:38:07 -2.59 -2.25 -62.386547 0 5 +1.0000
iter: 8 03:38:20 -3.25 -2.52 -62.388115 0 5 +1.0000
iter: 9 03:38:32 -3.94 -2.58 -62.388504 0 4 +1.0000
iter: 10 03:38:52 -3.06 -2.58 -62.385319 0 5 +1.0000
iter: 11 03:39:04 -3.43 -2.95 -62.385927 0 4 +1.0000
iter: 12 03:39:17 -3.03 -2.93 -62.385821 0 6 +1.0000
iter: 13 03:39:29 -3.50 -2.99 -62.386371 0 4 +1.0000
iter: 14 03:39:49 -3.86 -3.06 -62.386803 0 4 +1.0000
iter: 15 03:40:02 -4.19 -2.95 -62.386895 0 3 +1.0000
iter: 16 03:40:38 -3.87 -2.91 -62.386168 0 5 +1.0000
iter: 17 03:40:50 -4.62 -3.11 -62.386449 0 3 +1.0000
iter: 18 03:41:02 -4.13 -3.12 -62.386094 0 4 +1.0000
iter: 19 03:41:14 -3.98 -3.14 -62.386700 0 5 +1.0000
iter: 20 03:41:27 -3.92 -2.98 -62.386850 0 4 +1.0000
iter: 21 03:41:39 -4.50 -2.94 -62.386739 0 4 +1.0000
iter: 22 03:41:51 -2.88 -2.95 -62.385166 0 5 +1.0000
iter: 23 03:42:03 -3.66 -3.04 -62.386099 0 5 +1.0000
iter: 24 03:42:15 -4.16 -3.33 -62.386090 0 4 +1.0000
iter: 25 03:42:27 -4.68 -3.67 -62.386119 0 3 +1.0000
iter: 26 03:42:40 -5.32 -3.80 -62.386143 0 3 +1.0000
iter: 27 03:43:00 -5.81 -3.84 -62.386110 0 1 +1.0000
iter: 28 03:43:12 -5.96 -3.84 -62.386136 0 2 +1.0000
iter: 29 03:43:23 -5.97 -3.85 -62.386093 0 2 +1.0000
iter: 30 03:43:35 -6.24 -3.88 -62.386144 0 2 +1.0000
iter: 31 03:43:47 -5.97 -3.91 -62.386165 0 3 +1.0000
iter: 32 03:43:51 -6.36 -3.98 -62.386091 0 2 +1.0000
iter: 33 03:43:55 -6.55 -3.97 -62.386159 0 2 +1.0000
iter: 34 03:43:59 -5.81 -3.94 -62.386127 0 3 +1.0000
iter: 35 03:44:04 -6.56 -4.02 -62.386135 0 2 +1.0000
iter: 36 03:44:15 -5.67 -4.01 -62.386115 0 3 +1.0000
iter: 37 03:44:28 -5.86 -3.93 -62.386136 0 3 +1.0000
iter: 38 03:44:39 -6.36 -4.06 -62.386113 0 2 +1.0000
iter: 39 03:44:44 -5.96 -4.02 -62.386161 0 3 +1.0000
iter: 40 03:44:48 -6.12 -3.99 -62.386102 0 2 +1.0000
iter: 41 03:45:00 -5.24 -3.90 -62.386149 0 3 +1.0000
iter: 42 03:45:12 -5.69 -3.93 -62.386111 0 3 +1.0000
iter: 43 03:45:16 -6.01 -4.05 -62.386139 0 3 +1.0000
iter: 44 03:45:20 -6.51 -4.11 -62.386127 0 2 +1.0000
iter: 45 03:45:32 -4.99 -4.13 -62.386109 0 3 +1.0000
iter: 46 03:45:44 -4.83 -3.84 -62.386131 0 4 +1.0000
iter: 47 03:45:56 -5.64 -4.13 -62.386108 0 2 +1.0000
iter: 48 03:46:01 -5.77 -4.10 -62.386118 0 3 +1.0000
iter: 49 03:46:05 -5.50 -4.31 -62.386108 0 3 +1.0000
iter: 50 03:46:09 -6.12 -4.19 -62.386113 0 2 +1.0000
iter: 51 03:46:14 -6.88 -4.20 -62.386168 0 1 +1.0000
iter: 52 03:46:18 -6.50 -4.18 -62.386162 0 2 +1.0000
iter: 53 03:46:22 -6.73 -4.26 -62.386092 0 2 +1.0000
iter: 54 03:46:27 -6.63 -4.20 -62.386174 0 2 +1.0000
iter: 55 03:46:31 -5.84 -4.12 -62.386128 0 3 +1.0000
iter: 56 03:46:35 -5.92 -4.41 -62.386181 0 2 +1.0000
iter: 57 03:46:40 -6.12 -4.23 -62.386140 0 2 +1.0000
iter: 58 03:46:51 -5.50 -4.12 -62.386106 0 3 +1.0000
iter: 59 03:46:55 -6.40 -4.40 -62.386136 0 2 +1.0000
iter: 60 03:47:00 -5.57 -4.42 -62.386143 0 3 +1.0000
iter: 61 03:47:04 -6.33 -4.19 -62.386082 0 2 +1.0000
iter: 62 03:47:08 -6.83 -4.31 -62.386094 0 2 +1.0000
iter: 63 03:47:13 -6.89 -4.37 -62.386123 0 2 +1.0000
iter: 64 03:47:17 -6.58 -4.48 -62.386116 0 2 +1.0000
iter: 65 03:47:21 -6.40 -4.57 -62.386107 0 2 +1.0000
iter: 66 03:47:26 -6.59 -4.46 -62.386163 0 2 +1.0000
iter: 67 03:47:30 -6.80 -4.61 -62.386154 0 2 +1.0000
iter: 68 03:47:34 -6.19 -4.65 -62.386075 0 2 +1.0000
iter: 69 03:47:39 -6.89 -4.49 -62.386145 0 1 +1.0000
iter: 70 03:47:50 -6.48 -4.44 -62.386147 0 2 +1.0000
iter: 71 03:47:54 -6.38 -4.70 -62.386144 0 2 +1.0000
iter: 72 03:47:59 -6.94 -4.60 -62.386081 0 1 +1.0000
iter: 73 03:48:03 -6.85 -4.68 -62.386103 0 2 +1.0000
iter: 74 03:48:07 -7.57 -4.81 -62.386095 0 1 +1.0000
------------------------------------
Converged After 74 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.506849
Potential: -87.779104
External: +0.000000
XC: -60.515180
Entropy (-ST): -0.000000
Local: +1.401339
-------------------------
Free Energy: -62.386095
Zero Kelvin: -62.386095
Fermi Level: -11.75960
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.77370 1.00000 -37.18612 1.00000
1 -30.65540 1.00000 -30.49557 1.00000
2 -27.91053 1.00000 -27.82296 1.00000
3 -27.39899 1.00000 -27.13302 1.00000
4 -24.89371 1.00000 -24.70732 1.00000
5 -23.84218 1.00000 -23.68310 1.00000
6 -22.42260 1.00000 -22.28694 1.00000
7 -20.88302 1.00000 -20.79721 1.00000
8 -20.35381 1.00000 -20.22959 1.00000
9 -19.52146 1.00000 -18.93424 1.00000
10 -18.94207 1.00000 -18.88159 1.00000
11 -18.77201 1.00000 -18.72056 1.00000
12 -18.10132 1.00000 -18.04521 1.00000
13 -17.08969 1.00000 -17.00593 1.00000
14 -16.41492 1.00000 -16.38262 1.00000
15 -16.18250 1.00000 -15.41409 1.00000
16 -13.57411 1.00000 -13.43575 1.00000
17 -12.97847 1.00000 -10.54073 0.00000
18 -6.67282 0.00000 -6.28265 0.00000
19 -6.51499 0.00000 -6.05533 0.00000
20 -3.32990 0.00000 -3.21260 0.00000
21 -2.80781 0.00000 -2.50317 0.00000
22 -2.42527 0.00000 -2.30247 0.00000
23 -2.26358 0.00000 -2.17845 0.00000
24 -1.55089 0.00000 -1.36731 0.00000
25 -1.26809 0.00000 -1.19595 0.00000
26 -1.15552 0.00000 -1.01164 0.00000
27 -0.42566 0.00000 -0.35057 0.00000
28 -0.28908 0.00000 -0.21465 0.00000
29 -0.05676 0.00000 0.10245 0.00000
30 0.07764 0.00000 0.18611 0.00000
31 0.44493 0.00000 0.53485 0.00000
32 0.78185 0.00000 0.91864 0.00000
33 0.88921 0.00000 0.96874 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.463, 5.749, 3.983): 6.110 -5.573
1 ( 2.076, 3.571, 4.277): 4.900 -4.624
2 ( 5.053, 5.641, 4.073): 4.859 -4.625
3 ( 4.870, 2.912, 4.110): 3.536 -3.024
4 ( 5.200, 3.256, 4.438): 5.057 -4.847
5 ( 5.149, 4.454, 4.260): 5.235 -5.062
6 ( 4.080, 4.918, 4.174): 5.156 -5.019
7 ( 3.141, 3.054, 4.458): 5.223 -5.042
8 ( 2.989, 5.397, 3.864): 6.187 -5.880
9 ( 3.236, 1.867, 4.564): 4.947 -4.583
10 ( 6.214, 3.919, 4.253): 4.976 -4.602
11 ( 5.340, 2.079, 4.443): 4.911 -4.569
12 ( 2.913, 6.194, 3.712): 6.101 -5.603
13 ( 3.095, 4.207, 4.218): 5.174 -5.038
14 ( 4.244, 2.563, 4.483): 5.110 -4.901
15 ( 2.559, 5.659, 3.470): 6.089 -5.565
16 ( 4.572, 4.701, 3.948): 3.453 -2.966
17 ( 3.108, 3.441, 4.108): 3.430 -2.931
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.328, 5.740, 3.715): 6.256 -5.752
1 ( 5.057, 5.647, 4.063): 4.869 -4.638
2 ( 2.067, 3.566, 4.259): 4.920 -4.647
3 ( 5.212, 3.265, 4.331): 5.167 -4.980
4 ( 4.226, 2.559, 4.459): 5.137 -4.935
5 ( 3.150, 3.048, 4.481): 5.200 -5.015
6 ( 3.102, 4.201, 4.177): 5.204 -5.073
7 ( 4.080, 4.910, 4.109): 5.212 -5.085
8 ( 2.959, 5.361, 3.595): 5.515 -5.060
9 ( 6.211, 3.920, 4.270): 4.971 -4.595
10 ( 5.151, 4.446, 4.296): 5.204 -5.028
11 ( 5.350, 2.060, 4.401): 4.946 -4.612
12 ( 2.904, 6.200, 3.685): 6.097 -5.603
13 ( 3.237, 1.871, 4.574): 4.943 -4.579
14 ( 5.091, 4.261, 4.023): 3.370 -2.889
15 ( 2.899, 5.487, 4.110): 5.521 -5.048
16 ( 3.378, 2.949, 4.180): 3.384 -2.898
--------------------------------------------------
Total SIC energy : 11.47368
Stabilizing potential: 0.00000
Center of Charge: [ 4.18832622 4.28770447 4.18735533]
Total Magnetic Moment: 1.000000
Spin contamination: 0.185147 electrons
Local Magnetic Moments:
0 -0.0866398930739
1 0.363778040535
2 -0.0597688106622
3 0.145383478523
4 0.110662201887
5 0.168496309565
6 0.00171138774813
7 -0.0106008406068
8 0.00104888934675
9 -0.00460074354439
10 -0.00555955899523
11 -0.00219902442031
12 0.378288563697
Forces in eV/Ang:
0 C 0.00466 0.06272 -0.06229
1 C 0.04114 0.00201 0.03786
2 C -0.10065 -0.11810 0.03478
3 C 0.05614 0.08511 -0.02044
4 C 0.04511 -0.10139 -0.10799
5 C 0.01147 -0.00860 -0.20270
6 H 0.04165 0.13701 -0.01890
7 H -0.06089 -0.04458 0.13162
8 H -0.08355 -0.00469 -0.02873
9 H -0.01649 0.00648 -0.06002
10 H -0.06329 -0.03646 0.06960
11 H -0.12478 0.06027 -0.17051
12 O -0.07686 -0.06828 -0.02312
Positions:
0 C 3.5426 2.4888 4.4604
1 C 4.9373 2.6275 4.3866
2 C 5.5288 3.8805 4.2334
3 C 4.7872 4.9944 4.0900
4 C 3.4079 4.8043 4.0333
5 C 2.7708 3.5740 4.2639
6 H 3.0866 1.5408 4.6390
7 H 5.5922 1.7790 4.4391
8 H 6.5863 3.9416 4.2566
9 H 5.2273 5.9746 4.0225
10 H 1.7048 3.5599 4.2193
11 H 3.1024 6.5977 3.6315
12 O 2.6364 5.7614 3.7198
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | CO C CC H |
| |H HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 03:48:36 +0.71 -60.692179 0 14 +1.0000
iter: 2 03:48:48 -0.49 -1.34 -63.084020 0 5 +1.0000
iter: 3 03:49:01 -1.35 -1.30 -63.442121 0 6 +1.0000
iter: 4 03:49:29 -0.36 -1.23 -61.916574 0 8 +1.0000
iter: 5 03:49:42 -0.90 -2.02 -62.332883 0 6 +1.0000
iter: 6 03:49:54 -1.17 -1.92 -62.512378 0 6 +1.0000
iter: 7 03:50:07 -1.62 -1.63 -62.453976 0 6 +1.0000
iter: 8 03:50:19 -2.22 -1.79 -62.454188 0 7 +1.0000
iter: 9 03:50:39 -2.27 -1.86 -62.416623 0 5 +1.0000
iter: 10 03:50:52 -2.42 -2.04 -62.404201 0 5 +1.0000
iter: 11 03:51:04 -1.58 -2.21 -62.380309 0 7 +1.0000
iter: 12 03:51:16 -2.24 -2.35 -62.396736 0 6 +1.0000
iter: 13 03:51:29 -2.70 -2.70 -62.402197 0 5 +1.0000
iter: 14 03:51:49 -3.08 -2.44 -62.403731 0 5 +1.0000
iter: 15 03:52:09 -3.32 -2.38 -62.400455 0 5 +1.0000
iter: 16 03:52:22 -3.71 -2.51 -62.399656 0 4 +1.0000
iter: 17 03:52:34 -3.94 -2.56 -62.399167 0 4 +1.0000
iter: 18 03:52:46 -3.10 -2.61 -62.403782 0 5 +1.0000
iter: 19 03:52:58 -2.14 -2.42 -62.390633 0 6 +1.0000
iter: 20 03:53:11 -2.86 -2.71 -62.396786 0 4 +1.0000
iter: 21 03:53:23 -2.49 -2.73 -62.396811 0 6 +1.0000
iter: 22 03:53:35 -3.35 -2.71 -62.398749 0 4 +1.0000
iter: 23 03:53:48 -3.94 -2.70 -62.397944 0 4 +1.0000
iter: 24 03:54:00 -4.66 -2.78 -62.397972 0 4 +1.0000
iter: 25 03:54:12 -3.88 -2.79 -62.398986 0 4 +1.0000
iter: 26 03:54:24 -2.80 -2.70 -62.395494 0 5 +1.0000
iter: 27 03:54:37 -3.53 -2.91 -62.396960 0 5 +1.0000
iter: 28 03:54:49 -4.09 -3.07 -62.397057 0 3 +1.0000
iter: 29 03:55:01 -4.14 -3.09 -62.397007 0 4 +1.0000
iter: 30 03:55:14 -3.63 -3.13 -62.397276 0 5 +1.0000
iter: 31 03:55:26 -4.52 -3.15 -62.397243 0 4 +1.0000
iter: 32 03:55:38 -5.02 -3.23 -62.397292 0 3 +1.0000
iter: 33 03:56:14 -4.07 -3.19 -62.396994 0 4 +1.0000
iter: 34 03:56:26 -4.14 -3.36 -62.397081 0 4 +1.0000
iter: 35 03:56:39 -4.48 -3.31 -62.397180 0 3 +1.0000
iter: 36 03:57:03 -4.23 -3.39 -62.397183 0 4 +1.0000
iter: 37 03:57:15 -4.56 -3.36 -62.397108 0 4 +1.0000
iter: 38 03:57:27 -4.05 -3.44 -62.397126 0 4 +1.0000
iter: 39 03:57:40 -4.37 -3.20 -62.397149 0 4 +1.0000
iter: 40 03:57:52 -3.72 -3.40 -62.397222 0 4 +1.0000
iter: 41 03:58:04 -3.64 -3.17 -62.396949 0 4 +1.0000
iter: 42 03:58:16 -4.33 -3.39 -62.397191 0 3 +1.0000
iter: 43 03:58:29 -4.93 -3.38 -62.397210 0 3 +1.0000
iter: 44 03:59:05 -4.32 -3.52 -62.397134 0 4 +1.0000
iter: 45 03:59:17 -5.01 -3.69 -62.397096 0 3 +1.0000
iter: 46 03:59:21 -5.31 -3.83 -62.397115 0 3 +1.0000
iter: 47 03:59:33 -4.61 -3.80 -62.397146 0 4 +1.0000
iter: 48 03:59:46 -5.06 -3.75 -62.397075 0 3 +1.0000
iter: 49 03:59:50 -5.61 -4.33 -62.397089 0 2 +1.0000
iter: 50 04:00:02 -5.26 -4.31 -62.397111 0 3 +1.0000
iter: 51 04:00:07 -5.74 -3.85 -62.397179 0 2 +1.0000
iter: 52 04:00:11 -6.47 -3.88 -62.397154 0 2 +1.0000
iter: 53 04:00:15 -6.51 -3.92 -62.397168 0 2 +1.0000
iter: 54 04:00:20 -5.78 -4.00 -62.397145 0 3 +1.0000
iter: 55 04:00:24 -6.03 -4.33 -62.397155 0 2 +1.0000
iter: 56 04:00:28 -6.34 -4.43 -62.397193 0 1 +1.0000
iter: 57 04:00:32 -6.78 -4.39 -62.397115 0 2 +1.0000
iter: 58 04:00:37 -6.27 -4.45 -62.397098 0 2 +1.0000
iter: 59 04:00:41 -6.81 -4.36 -62.397160 0 2 +1.0000
iter: 60 04:00:45 -7.47 -4.46 -62.397167 0 1 +1.0000
------------------------------------
Converged After 60 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.125384
Potential: -87.484501
External: +0.000000
XC: -60.446399
Entropy (-ST): -0.000000
Local: +1.408350
-------------------------
Free Energy: -62.397167
Zero Kelvin: -62.397167
Fermi Level: -11.77696
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.76933 1.00000 -37.18306 1.00000
1 -30.65320 1.00000 -30.48485 1.00000
2 -27.88917 1.00000 -27.78871 1.00000
3 -27.42284 1.00000 -27.15725 1.00000
4 -24.91085 1.00000 -24.72048 1.00000
5 -23.83536 1.00000 -23.67003 1.00000
6 -22.42179 1.00000 -22.28394 1.00000
7 -20.87646 1.00000 -20.78380 1.00000
8 -20.35598 1.00000 -20.23074 1.00000
9 -19.51922 1.00000 -18.93831 1.00000
10 -18.92300 1.00000 -18.85423 1.00000
11 -18.74748 1.00000 -18.69750 1.00000
12 -18.09735 1.00000 -18.03826 1.00000
13 -17.10834 1.00000 -17.01617 1.00000
14 -16.38784 1.00000 -16.35316 1.00000
15 -16.17599 1.00000 -15.43530 1.00000
16 -13.55116 1.00000 -13.44619 1.00000
17 -12.99760 1.00000 -10.55632 0.00000
18 -6.66631 0.00000 -6.28793 0.00000
19 -6.51489 0.00000 -6.04545 0.00000
20 -3.31642 0.00000 -3.19829 0.00000
21 -2.81670 0.00000 -2.51159 0.00000
22 -2.40771 0.00000 -2.28852 0.00000
23 -2.24129 0.00000 -2.15320 0.00000
24 -1.55164 0.00000 -1.36722 0.00000
25 -1.28575 0.00000 -1.20812 0.00000
26 -1.15771 0.00000 -1.01748 0.00000
27 -0.42636 0.00000 -0.34895 0.00000
28 -0.29993 0.00000 -0.22871 0.00000
29 -0.05940 0.00000 0.09981 0.00000
30 0.08957 0.00000 0.19589 0.00000
31 0.42333 0.00000 0.51435 0.00000
32 0.76241 0.00000 0.89199 0.00000
33 0.87317 0.00000 0.95795 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.459, 5.748, 3.963): 6.105 -5.566
1 ( 2.082, 3.574, 4.260): 4.897 -4.622
2 ( 5.055, 5.644, 4.056): 4.854 -4.619
3 ( 4.884, 2.915, 4.105): 3.540 -3.029
4 ( 5.204, 3.261, 4.432): 5.058 -4.847
5 ( 5.147, 4.455, 4.230): 5.234 -5.061
6 ( 4.080, 4.921, 4.144): 5.161 -5.025
7 ( 3.150, 3.058, 4.451): 5.217 -5.038
8 ( 2.986, 5.398, 3.844): 6.188 -5.882
9 ( 3.247, 1.872, 4.572): 4.945 -4.584
10 ( 6.214, 3.921, 4.240): 4.977 -4.603
11 ( 5.357, 2.085, 4.458): 4.908 -4.566
12 ( 2.902, 6.195, 3.689): 6.106 -5.607
13 ( 3.099, 4.209, 4.197): 5.177 -5.043
14 ( 4.255, 2.566, 4.485): 5.108 -4.899
15 ( 2.551, 5.656, 3.451): 6.090 -5.566
16 ( 4.569, 4.707, 3.918): 3.447 -2.960
17 ( 3.114, 3.441, 4.099): 3.428 -2.928
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.322, 5.737, 3.696): 6.258 -5.753
1 ( 5.059, 5.650, 4.045): 4.865 -4.633
2 ( 2.073, 3.568, 4.240): 4.917 -4.646
3 ( 5.218, 3.268, 4.321): 5.172 -4.984
4 ( 4.237, 2.562, 4.462): 5.135 -4.932
5 ( 3.159, 3.052, 4.477): 5.191 -5.008
6 ( 3.105, 4.203, 4.159): 5.206 -5.076
7 ( 4.080, 4.915, 4.080): 5.212 -5.084
8 ( 2.955, 5.360, 3.575): 5.521 -5.067
9 ( 6.211, 3.922, 4.260): 4.970 -4.594
10 ( 5.148, 4.448, 4.287): 5.175 -4.995
11 ( 5.367, 2.066, 4.419): 4.941 -4.606
12 ( 2.894, 6.200, 3.661): 6.102 -5.607
13 ( 3.248, 1.876, 4.582): 4.941 -4.579
14 ( 5.096, 4.262, 3.970): 3.403 -2.930
15 ( 2.896, 5.488, 4.090): 5.513 -5.038
16 ( 3.388, 2.949, 4.174): 3.385 -2.899
--------------------------------------------------
Total SIC energy : 11.47017
Stabilizing potential: 0.00000
Center of Charge: [ 4.18895305 4.29604109 4.17693998]
Total Magnetic Moment: 1.000000
Spin contamination: 0.187479 electrons
Local Magnetic Moments:
0 -0.0873415562084
1 0.363421996452
2 -0.0606353400902
3 0.145654734943
4 0.110747587981
5 0.169523043313
6 0.00170560934536
7 -0.0106886714764
8 0.00104239676164
9 -0.00468480534373
10 -0.00562014859762
11 -0.00235921402383
12 0.379234366944
Forces in eV/Ang:
0 C -0.02743 0.00990 -0.04026
1 C -0.08602 -0.00191 -0.00886
2 C -0.01674 -0.03011 0.16326
3 C 0.17668 0.07761 0.00591
4 C 0.12318 -0.04540 -0.09056
5 C -0.01867 -0.06975 -0.24146
6 H 0.03744 0.14955 -0.02114
7 H -0.15217 0.00154 0.13037
8 H -0.06954 0.07285 -0.06556
9 H -0.06973 -0.04804 -0.10932
10 H -0.01333 -0.10299 0.10872
11 H -0.04391 0.10985 -0.16091
12 O -0.19015 -0.16452 0.03732
Positions:
0 C 3.5491 2.4936 4.4591
1 C 4.9434 2.6291 4.3913
2 C 5.5290 3.8821 4.2236
3 C 4.7893 4.9981 4.0720
4 C 3.4110 4.8051 4.0165
5 C 2.7741 3.5737 4.2476
6 H 3.0934 1.5491 4.6477
7 H 5.6013 1.7830 4.4594
8 H 6.5840 3.9406 4.2530
9 H 5.2308 5.9786 4.0146
10 H 1.7075 3.5639 4.2066
11 H 3.0822 6.5980 3.6060
12 O 2.6295 5.7570 3.7114
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | CO C CC H |
| |H HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 04:01:30 +0.32 -61.693692 0 14 +1.0000
iter: 2 04:01:42 -0.86 -1.53 -62.684583 0 4 +1.0000
iter: 3 04:01:55 -1.71 -1.48 -62.845685 0 6 +1.0000
iter: 4 04:02:15 -0.70 -1.41 -62.187926 0 8 +1.0000
iter: 5 04:02:27 -1.34 -2.27 -62.386974 0 5 +1.0000
iter: 6 04:02:40 -1.62 -2.11 -62.453306 0 6 +1.0000
iter: 7 04:02:52 -2.04 -1.84 -62.427434 0 5 +1.0000
iter: 8 04:03:05 -2.57 -2.00 -62.426659 0 6 +1.0000
iter: 9 04:03:25 -3.07 -2.09 -62.422813 0 4 +1.0000
iter: 10 04:03:53 -2.38 -2.15 -62.404347 0 5 +1.0000
iter: 11 04:04:05 -2.42 -2.50 -62.404878 0 6 +1.0000
iter: 12 04:04:18 -2.47 -2.44 -62.407493 0 7 +1.0000
iter: 13 04:04:30 -2.75 -2.57 -62.406301 0 5 +1.0000
iter: 14 04:04:42 -3.27 -3.07 -62.408183 0 5 +1.0000
iter: 15 04:05:03 -3.68 -2.81 -62.407940 0 5 +1.0000
iter: 16 04:05:39 -3.06 -2.87 -62.407152 0 5 +1.0000
iter: 17 04:05:51 -3.36 -2.79 -62.406865 0 5 +1.0000
iter: 18 04:06:03 -3.71 -3.31 -62.407138 0 4 +1.0000
iter: 19 04:06:15 -4.15 -3.25 -62.407176 0 4 +1.0000
iter: 20 04:06:28 -4.87 -3.43 -62.407239 0 3 +1.0000
iter: 21 04:07:00 -5.47 -3.49 -62.407271 0 3 +1.0000
iter: 22 04:07:24 -5.43 -3.53 -62.407273 0 3 +1.0000
iter: 23 04:07:36 -5.19 -3.56 -62.407273 0 3 +1.0000
iter: 24 04:07:59 -5.40 -3.62 -62.407236 0 3 +1.0000
iter: 25 04:08:11 -5.16 -3.80 -62.407212 0 3 +1.0000
iter: 26 04:08:23 -5.65 -4.16 -62.407271 0 2 +1.0000
iter: 27 04:08:46 -5.80 -4.06 -62.407242 0 3 +1.0000
iter: 28 04:08:58 -6.23 -3.92 -62.407221 0 2 +1.0000
iter: 29 04:09:28 -6.18 -3.96 -62.407270 0 2 +1.0000
iter: 30 04:09:40 -6.57 -3.88 -62.407254 0 2 +1.0000
iter: 31 04:10:16 -5.81 -3.89 -62.407252 0 3 +1.0000
iter: 32 04:10:20 -6.36 -4.04 -62.407220 0 2 +1.0000
iter: 33 04:10:24 -6.06 -4.05 -62.407245 0 3 +1.0000
iter: 34 04:10:37 -6.46 -4.09 -62.407245 0 2 +1.0000
iter: 35 04:10:49 -6.13 -4.12 -62.407248 0 3 +1.0000
iter: 36 04:10:53 -6.63 -4.19 -62.407255 0 2 +1.0000
iter: 37 04:10:57 -6.90 -4.21 -62.407250 0 2 +1.0000
iter: 38 04:11:02 -7.24 -4.22 -62.407156 0 1 +1.0000
iter: 39 04:11:06 -7.21 -4.21 -62.407268 0 1 +1.0000
iter: 40 04:11:10 -6.82 -4.24 -62.407253 0 2 +1.0000
iter: 41 04:11:15 -7.02 -4.32 -62.407223 0 2 +1.0000
iter: 42 04:11:19 -7.51 -4.32 -62.407315 0 1 +1.0000
------------------------------------
Converged After 42 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.175348
Potential: -87.519920
External: +0.000000
XC: -60.474401
Entropy (-ST): -0.000000
Local: +1.411658
-------------------------
Free Energy: -62.407315
Zero Kelvin: -62.407315
Fermi Level: -11.78426
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.75723 1.00000 -37.17230 1.00000
1 -30.65411 1.00000 -30.48009 1.00000
2 -27.88323 1.00000 -27.77448 1.00000
3 -27.43953 1.00000 -27.17416 1.00000
4 -24.92175 1.00000 -24.73165 1.00000
5 -23.83998 1.00000 -23.67090 1.00000
6 -22.41430 1.00000 -22.27771 1.00000
7 -20.87257 1.00000 -20.77455 1.00000
8 -20.35727 1.00000 -20.23254 1.00000
9 -19.51869 1.00000 -18.93836 1.00000
10 -18.92647 1.00000 -18.84510 1.00000
11 -18.74513 1.00000 -18.69670 1.00000
12 -18.09125 1.00000 -18.03213 1.00000
13 -17.12636 1.00000 -17.02753 1.00000
14 -16.38514 1.00000 -16.34531 1.00000
15 -16.16994 1.00000 -15.44805 1.00000
16 -13.53937 1.00000 -13.45379 1.00000
17 -13.00587 1.00000 -10.56265 0.00000
18 -6.65621 0.00000 -6.28789 0.00000
19 -6.51844 0.00000 -6.04108 0.00000
20 -3.31245 0.00000 -3.19304 0.00000
21 -2.81990 0.00000 -2.51695 0.00000
22 -2.40232 0.00000 -2.28183 0.00000
23 -2.22168 0.00000 -2.13210 0.00000
24 -1.55265 0.00000 -1.36895 0.00000
25 -1.29220 0.00000 -1.21116 0.00000
26 -1.15906 0.00000 -1.02039 0.00000
27 -0.42204 0.00000 -0.34441 0.00000
28 -0.30409 0.00000 -0.23379 0.00000
29 -0.06213 0.00000 0.09556 0.00000
30 0.09649 0.00000 0.20252 0.00000
31 0.42749 0.00000 0.51994 0.00000
32 0.74449 0.00000 0.86857 0.00000
33 0.85846 0.00000 0.94654 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.449, 5.744, 3.952): 6.112 -5.572
1 ( 2.085, 3.576, 4.245): 4.896 -4.623
2 ( 5.058, 5.647, 4.046): 4.852 -4.616
3 ( 4.897, 2.922, 4.104): 3.542 -3.033
4 ( 5.206, 3.265, 4.431): 5.056 -4.845
5 ( 5.148, 4.456, 4.208): 5.235 -5.064
6 ( 4.082, 4.924, 4.124): 5.164 -5.029
7 ( 3.155, 3.063, 4.444): 5.214 -5.035
8 ( 2.984, 5.400, 3.839): 6.187 -5.880
9 ( 3.253, 1.878, 4.578): 4.948 -4.590
10 ( 6.214, 3.921, 4.234): 4.983 -4.610
11 ( 5.364, 2.088, 4.471): 4.908 -4.566
12 ( 2.888, 6.194, 3.673): 6.107 -5.608
13 ( 3.103, 4.208, 4.177): 5.177 -5.043
14 ( 4.261, 2.569, 4.486): 5.110 -4.902
15 ( 2.548, 5.645, 3.442): 6.084 -5.561
16 ( 4.561, 4.715, 3.904): 3.437 -2.949
17 ( 3.120, 3.431, 4.085): 3.431 -2.933
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.315, 5.729, 3.687): 6.261 -5.754
1 ( 5.062, 5.653, 4.032): 4.866 -4.632
2 ( 2.076, 3.569, 4.225): 4.916 -4.647
3 ( 5.221, 3.270, 4.317): 5.173 -4.985
4 ( 4.243, 2.566, 4.464): 5.136 -4.934
5 ( 3.164, 3.056, 4.470): 5.186 -5.003
6 ( 3.109, 4.203, 4.141): 5.205 -5.075
7 ( 4.083, 4.918, 4.061): 5.213 -5.084
8 ( 2.952, 5.357, 3.567): 5.543 -5.094
9 ( 6.210, 3.922, 4.255): 4.975 -4.599
10 ( 5.147, 4.451, 4.280): 5.157 -4.974
11 ( 5.375, 2.070, 4.435): 4.939 -4.604
12 ( 2.881, 6.198, 3.646): 6.103 -5.609
13 ( 3.255, 1.882, 4.588): 4.944 -4.585
14 ( 5.098, 4.266, 3.945): 3.418 -2.949
15 ( 2.892, 5.489, 4.080): 5.489 -5.008
16 ( 3.396, 2.945, 4.163): 3.391 -2.907
--------------------------------------------------
Total SIC energy : 11.46104
Stabilizing potential: 0.00000
Center of Charge: [ 4.18702484 4.30511442 4.16685435]
Total Magnetic Moment: 1.000000
Spin contamination: 0.188394 electrons
Local Magnetic Moments:
0 -0.0882094242535
1 0.362594485275
2 -0.0602287332104
3 0.14495579711
4 0.110983767009
5 0.17089998989
6 0.00171338014458
7 -0.0106948503708
8 0.00104082256974
9 -0.00475288829302
10 -0.00565138856301
11 -0.0025553463757
12 0.379904389069
Forces in eV/Ang:
0 C -0.09489 -0.04459 -0.03107
1 C -0.12682 0.06727 -0.05755
2 C -0.05231 0.03777 0.16767
3 C 0.20457 -0.00601 0.00079
4 C 0.03564 -0.01267 -0.09086
5 C 0.07423 -0.03421 -0.19540
6 H 0.00260 0.06601 -0.01430
7 H -0.17672 0.02325 0.12140
8 H 0.04183 0.11469 -0.06654
9 H -0.08392 -0.05911 -0.13566
10 H 0.00316 -0.12877 0.09064
11 H 0.00602 0.11956 -0.12291
12 O -0.17824 -0.15783 0.04184
Positions:
0 C 3.5590 2.4998 4.4581
1 C 4.9530 2.6361 4.3976
2 C 5.5340 3.8881 4.2134
3 C 4.7952 5.0041 4.0477
4 C 3.4178 4.8049 3.9906
5 C 2.7818 3.5726 4.2201
6 H 3.1059 1.5601 4.6647
7 H 5.6121 1.7914 4.4847
8 H 6.5875 3.9463 4.2434
9 H 5.2353 5.9861 3.9952
10 H 1.7126 3.5651 4.1852
11 H 3.0613 6.5963 3.5719
12 O 2.6229 5.7503 3.6983
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | CO C CC H |
| | H HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 04:11:55 +0.66 -60.841157 0 14 +1.0000
iter: 2 04:12:08 -0.50 -1.35 -63.042566 0 5 +1.0000
iter: 3 04:12:20 -1.36 -1.31 -63.396101 0 6 +1.0000
iter: 4 04:12:41 -0.40 -1.23 -61.976169 0 8 +1.0000
iter: 5 04:12:53 -0.99 -2.01 -62.357587 0 6 +1.0000
iter: 6 04:13:05 -1.24 -2.00 -62.504057 0 6 +1.0000
iter: 7 04:13:18 -1.81 -1.68 -62.508078 0 5 +1.0000
iter: 8 04:13:38 -2.40 -1.76 -62.510326 0 6 +1.0000
iter: 9 04:13:58 -1.94 -1.78 -62.427450 0 6 +1.0000
iter: 10 04:14:11 -2.20 -2.05 -62.419688 0 5 +1.0000
iter: 11 04:14:23 -1.39 -2.29 -62.415688 0 7 +1.0000
iter: 12 04:14:35 -1.85 -1.98 -62.411626 0 6 +1.0000
iter: 13 04:14:48 -2.37 -2.59 -62.417975 0 5 +1.0000
iter: 14 04:15:00 -3.17 -2.67 -62.420103 0 4 +1.0000
iter: 15 04:15:20 -2.47 -2.84 -62.425361 0 6 +1.0000
iter: 16 04:15:33 -2.69 -2.29 -62.418779 0 5 +1.0000
iter: 17 04:15:45 -3.60 -2.69 -62.421774 0 5 +1.0000
iter: 18 04:15:57 -3.04 -2.59 -62.419360 0 5 +1.0000
iter: 19 04:16:09 -3.21 -2.88 -62.419843 0 5 +1.0000
iter: 20 04:16:22 -3.68 -2.94 -62.419836 0 4 +1.0000
iter: 21 04:16:34 -3.59 -3.23 -62.420071 0 4 +1.0000
iter: 22 04:16:46 -4.21 -3.04 -62.420142 0 3 +1.0000
iter: 23 04:17:18 -4.17 -3.05 -62.419881 0 4 +1.0000
iter: 24 04:17:30 -4.53 -3.26 -62.419940 0 3 +1.0000
iter: 25 04:17:43 -3.37 -3.31 -62.420281 0 5 +1.0000
iter: 26 04:17:55 -3.32 -2.90 -62.419488 0 5 +1.0000
iter: 27 04:18:07 -3.97 -3.61 -62.419896 0 3 +1.0000
iter: 28 04:18:20 -4.47 -3.43 -62.419948 0 2 +1.0000
iter: 29 04:18:32 -5.02 -3.35 -62.420012 0 3 +1.0000
iter: 30 04:19:12 -5.22 -3.43 -62.419957 0 3 +1.0000
iter: 31 04:19:47 -5.80 -3.51 -62.419858 0 2 +1.0000
iter: 32 04:20:00 -5.42 -3.51 -62.419940 0 3 +1.0000
iter: 33 04:20:12 -5.39 -3.58 -62.419874 0 3 +1.0000
iter: 34 04:20:16 -5.05 -3.53 -62.419966 0 3 +1.0000
iter: 35 04:20:36 -5.07 -3.64 -62.419960 0 3 +1.0000
iter: 36 04:20:49 -5.20 -3.61 -62.419876 0 3 +1.0000
iter: 37 04:20:53 -3.90 -3.70 -62.420060 0 4 +1.0000
iter: 38 04:21:05 -4.20 -3.18 -62.419823 0 4 +1.0000
iter: 39 04:21:17 -4.81 -3.65 -62.419879 0 3 +1.0000
iter: 40 04:21:30 -5.44 -3.80 -62.419951 0 3 +1.0000
iter: 41 04:21:42 -5.50 -3.79 -62.419888 0 3 +1.0000
iter: 42 04:21:46 -5.74 -3.84 -62.419955 0 3 +1.0000
iter: 43 04:21:50 -6.27 -3.96 -62.419956 0 2 +1.0000
iter: 44 04:21:55 -6.28 -3.97 -62.419832 0 2 +1.0000
iter: 45 04:21:59 -6.86 -3.98 -62.419931 0 2 +1.0000
iter: 46 04:22:03 -6.65 -3.96 -62.419863 0 2 +1.0000
iter: 47 04:22:08 -6.30 -3.97 -62.419923 0 3 +1.0000
iter: 48 04:22:12 -5.16 -3.99 -62.419845 0 3 +1.0000
iter: 49 04:22:24 -5.75 -4.02 -62.419949 0 3 +1.0000
iter: 50 04:22:28 -6.08 -4.24 -62.420010 0 2 +1.0000
iter: 51 04:22:33 -6.73 -4.36 -62.419960 0 1 +1.0000
iter: 52 04:22:37 -6.74 -4.38 -62.419863 0 2 +1.0000
iter: 53 04:22:41 -6.51 -4.43 -62.419866 0 2 +1.0000
iter: 54 04:22:46 -6.82 -4.28 -62.419909 0 2 +1.0000
iter: 55 04:22:50 -6.43 -4.29 -62.419981 0 2 +1.0000
iter: 56 04:22:54 -7.07 -4.40 -62.419981 0 1 +1.0000
iter: 57 04:22:59 -7.19 -4.45 -62.420033 0 1 +1.0000
iter: 58 04:23:03 -7.13 -4.47 -62.419929 0 2 +1.0000
iter: 59 04:23:07 -6.68 -4.47 -62.419862 0 2 +1.0000
iter: 60 04:23:11 -7.37 -4.54 -62.419949 0 1 +1.0000
iter: 61 04:23:16 -7.56 -4.54 -62.420020 0 1 +1.0000
------------------------------------
Converged After 61 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.022978
Potential: -87.395627
External: +0.000000
XC: -60.463572
Entropy (-ST): -0.000000
Local: +1.416201
-------------------------
Free Energy: -62.420020
Zero Kelvin: -62.420020
Fermi Level: -11.78839
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.73636 1.00000 -37.15337 1.00000
1 -30.65588 1.00000 -30.47570 1.00000
2 -27.88258 1.00000 -27.76455 1.00000
3 -27.44707 1.00000 -27.18261 1.00000
4 -24.92604 1.00000 -24.73745 1.00000
5 -23.83736 1.00000 -23.66457 1.00000
6 -22.40546 1.00000 -22.27019 1.00000
7 -20.85802 1.00000 -20.75418 1.00000
8 -20.35441 1.00000 -20.22935 1.00000
9 -19.51865 1.00000 -18.93832 1.00000
10 -18.93470 1.00000 -18.84057 1.00000
11 -18.73952 1.00000 -18.69228 1.00000
12 -18.07707 1.00000 -18.01768 1.00000
13 -17.14044 1.00000 -17.03280 1.00000
14 -16.39230 1.00000 -16.34300 1.00000
15 -16.16051 1.00000 -15.46449 1.00000
16 -13.53444 1.00000 -13.47126 1.00000
17 -13.01182 1.00000 -10.56495 0.00000
18 -6.64778 0.00000 -6.28847 0.00000
19 -6.52041 0.00000 -6.03556 0.00000
20 -3.31160 0.00000 -3.19063 0.00000
21 -2.81528 0.00000 -2.51413 0.00000
22 -2.41534 0.00000 -2.29348 0.00000
23 -2.20839 0.00000 -2.11755 0.00000
24 -1.55495 0.00000 -1.37438 0.00000
25 -1.29652 0.00000 -1.21279 0.00000
26 -1.16417 0.00000 -1.02437 0.00000
27 -0.41655 0.00000 -0.33857 0.00000
28 -0.30806 0.00000 -0.23830 0.00000
29 -0.06370 0.00000 0.09100 0.00000
30 0.09705 0.00000 0.20416 0.00000
31 0.42511 0.00000 0.51899 0.00000
32 0.72529 0.00000 0.84307 0.00000
33 0.83607 0.00000 0.92887 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.441, 5.738, 3.936): 6.119 -5.579
1 ( 2.092, 3.576, 4.220): 4.893 -4.621
2 ( 5.062, 5.652, 4.028): 4.848 -4.609
3 ( 4.916, 2.935, 4.103): 3.545 -3.036
4 ( 5.212, 3.274, 4.432): 5.054 -4.841
5 ( 5.154, 4.460, 4.180): 5.239 -5.069
6 ( 4.088, 4.927, 4.101): 5.160 -5.024
7 ( 3.163, 3.068, 4.432): 5.210 -5.032
8 ( 2.983, 5.400, 3.827): 6.186 -5.880
9 ( 3.264, 1.886, 4.588): 4.952 -4.597
10 ( 6.218, 3.928, 4.225): 4.987 -4.612
11 ( 5.375, 2.096, 4.487): 4.908 -4.567
12 ( 2.873, 6.191, 3.649): 6.107 -5.608
13 ( 3.112, 4.206, 4.145): 5.181 -5.048
14 ( 4.270, 2.576, 4.487): 5.112 -4.904
15 ( 2.545, 5.631, 3.430): 6.075 -5.552
16 ( 4.554, 4.725, 3.880): 3.432 -2.944
17 ( 3.132, 3.417, 4.063): 3.434 -2.938
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.308, 5.717, 3.674): 6.263 -5.756
1 ( 5.067, 5.659, 4.010): 4.865 -4.630
2 ( 2.083, 3.569, 4.200): 4.912 -4.644
3 ( 5.228, 3.277, 4.314): 5.175 -4.986
4 ( 4.252, 2.573, 4.467): 5.136 -4.934
5 ( 3.172, 3.062, 4.460): 5.179 -4.996
6 ( 3.118, 4.201, 4.112): 5.205 -5.076
7 ( 4.089, 4.921, 4.033): 5.211 -5.082
8 ( 2.949, 5.353, 3.552): 5.560 -5.115
9 ( 6.214, 3.929, 4.247): 4.978 -4.600
10 ( 5.151, 4.458, 4.272): 5.138 -4.952
11 ( 5.385, 2.078, 4.454): 4.936 -4.602
12 ( 2.868, 6.194, 3.624): 6.102 -5.609
13 ( 3.266, 1.890, 4.599): 4.948 -4.592
14 ( 5.105, 4.272, 3.918): 3.437 -2.971
15 ( 2.891, 5.486, 4.065): 5.469 -4.984
16 ( 3.408, 2.942, 4.145): 3.401 -2.919
--------------------------------------------------
Total SIC energy : 11.45033
Stabilizing potential: 0.00000
Center of Charge: [ 4.19056433 4.3161202 4.15100148]
Total Magnetic Moment: 1.000000
Spin contamination: 0.188939 electrons
Local Magnetic Moments:
0 -0.0888062353205
1 0.361834732255
2 -0.0590987242419
3 0.143301445239
4 0.111678594789
5 0.171789588922
6 0.00172744972654
7 -0.0106657478915
8 0.0010420229562
9 -0.0048365563942
10 -0.00566017113912
11 -0.00278333543587
12 0.380476936535
Forces in eV/Ang:
0 C -0.07828 -0.04567 -0.04865
1 C -0.18707 0.05901 -0.08702
2 C -0.02733 0.07942 0.15174
3 C 0.14821 -0.06303 0.00530
4 C -0.03271 0.05571 -0.07488
5 C 0.05687 -0.05110 -0.09463
6 H -0.02092 -0.02688 -0.00948
7 H -0.19217 0.05663 0.11626
8 H 0.09685 0.13311 -0.04294
9 H -0.09882 -0.08058 -0.15927
10 H 0.09314 -0.15165 0.06007
11 H 0.01976 0.08697 -0.07681
12 O -0.16506 -0.14499 -0.06865
Positions:
0 C 3.5715 2.5070 4.4573
1 C 4.9638 2.6459 4.4030
2 C 5.5425 3.8964 4.2011
3 C 4.8026 5.0107 4.0179
4 C 3.4252 4.8041 3.9576
5 C 2.7906 3.5704 4.1893
6 H 3.1218 1.5708 4.6852
7 H 5.6259 1.8046 4.5126
8 H 6.5954 3.9562 4.2309
9 H 5.2401 5.9938 3.9690
10 H 1.7199 3.5627 4.1597
11 H 3.0432 6.5941 3.5363
12 O 2.6173 5.7423 3.6753
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | O C CC H |
| | H HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 04:24:24 +0.90 -59.769635 0 15 +1.0000
iter: 2 04:24:37 -0.29 -1.24 -63.513131 0 5 +1.0000
iter: 3 04:24:49 -1.15 -1.20 -64.089972 0 6 +1.0000
iter: 4 04:25:10 -0.19 -1.13 -61.722041 0 9 +1.0000
iter: 5 04:25:22 -0.74 -1.86 -62.308250 0 7 +1.0000
iter: 6 04:25:34 -1.00 -1.91 -62.551296 0 6 +1.0000
iter: 7 04:25:54 -1.62 -1.59 -62.588237 0 5 +1.0000
iter: 8 04:26:14 -2.16 -1.64 -62.615563 0 6 +1.0000
iter: 9 04:26:34 -1.51 -1.63 -62.419567 0 7 +1.0000
iter: 10 04:26:47 -1.79 -1.98 -62.415110 0 6 +1.0000
iter: 11 04:26:59 -1.56 -2.31 -62.418864 0 6 +1.0000
iter: 12 04:27:12 -2.04 -2.07 -62.426780 0 6 +1.0000
iter: 13 04:27:24 -2.02 -2.36 -62.429721 0 6 +1.0000
iter: 14 04:27:36 -2.10 -2.30 -62.424141 0 7 +1.0000
iter: 15 04:27:49 -2.51 -2.61 -62.430784 0 5 +1.0000
iter: 16 04:28:01 -2.47 -2.43 -62.442577 0 6 +1.0000
iter: 17 04:28:21 -2.60 -2.19 -62.432991 0 5 +1.0000
iter: 18 04:28:34 -3.23 -2.37 -62.438298 0 4 +1.0000
iter: 19 04:29:00 -3.03 -2.32 -62.445507 0 5 +1.0000
iter: 20 04:29:21 -2.37 -2.20 -62.424201 0 6 +1.0000
iter: 21 04:29:33 -2.30 -2.47 -62.423064 0 5 +1.0000
iter: 22 04:29:46 -2.76 -2.50 -62.427747 0 5 +1.0000
iter: 23 04:29:58 -3.11 -2.55 -62.428337 0 5 +1.0000
iter: 24 04:30:10 -3.45 -2.69 -62.429608 0 5 +1.0000
iter: 25 04:30:30 -3.91 -2.67 -62.429281 0 5 +1.0000
iter: 26 04:30:43 -3.36 -2.66 -62.431047 0 5 +1.0000
iter: 27 04:30:55 -3.66 -2.56 -62.431772 0 5 +1.0000
iter: 28 04:31:15 -2.80 -2.52 -62.426078 0 5 +1.0000
iter: 29 04:31:28 -3.07 -2.91 -62.427279 0 4 +1.0000
iter: 30 04:31:40 -2.82 -2.90 -62.428668 0 5 +1.0000
iter: 31 04:31:52 -3.78 -2.76 -62.428926 0 4 +1.0000
iter: 32 04:32:05 -4.27 -2.79 -62.428291 0 4 +1.0000
iter: 33 04:32:17 -4.91 -2.91 -62.428442 0 3 +1.0000
iter: 34 04:32:29 -3.42 -2.92 -62.427558 0 4 +1.0000
iter: 35 04:32:41 -4.00 -3.14 -62.428083 0 2 +1.0000
iter: 36 04:32:54 -3.82 -3.15 -62.428091 0 4 +1.0000
iter: 37 04:33:22 -4.32 -3.22 -62.428061 0 5 +1.0000
iter: 38 04:33:34 -4.46 -3.46 -62.428031 0 4 +1.0000
iter: 39 04:33:47 -4.76 -3.69 -62.428073 0 3 +1.0000
iter: 40 04:33:59 -5.22 -3.64 -62.428109 0 3 +1.0000
iter: 41 04:34:23 -5.56 -3.64 -62.428091 0 3 +1.0000
iter: 42 04:34:35 -5.62 -3.61 -62.428102 0 3 +1.0000
iter: 43 04:34:59 -6.07 -3.64 -62.428089 0 2 +1.0000
iter: 44 04:35:22 -5.66 -3.63 -62.428099 0 3 +1.0000
iter: 45 04:35:42 -5.70 -3.64 -62.428112 0 3 +1.0000
iter: 46 04:36:06 -5.89 -3.57 -62.428095 0 3 +1.0000
iter: 47 04:36:19 -6.12 -3.58 -62.428123 0 2 +1.0000
iter: 48 04:36:39 -5.53 -3.57 -62.428091 0 3 +1.0000
iter: 49 04:36:51 -6.10 -3.65 -62.428101 0 2 +1.0000
iter: 50 04:37:15 -6.32 -3.65 -62.428069 0 2 +1.0000
iter: 51 04:37:27 -6.03 -3.67 -62.428074 0 3 +1.0000
iter: 52 04:37:47 -6.20 -3.72 -62.428086 0 3 +1.0000
iter: 53 04:37:59 -5.72 -3.74 -62.428094 0 3 +1.0000
iter: 54 04:38:22 -6.08 -3.70 -62.428080 0 3 +1.0000
iter: 55 04:38:34 -6.51 -3.75 -62.428095 0 2 +1.0000
iter: 56 04:38:38 -5.89 -3.77 -62.428098 0 3 +1.0000
iter: 57 04:39:02 -6.10 -3.79 -62.428048 0 2 +1.0000
iter: 58 04:39:15 -6.60 -3.84 -62.428082 0 2 +1.0000
iter: 59 04:39:35 -6.47 -3.85 -62.428083 0 3 +1.0000
iter: 60 04:39:47 -6.23 -3.86 -62.428070 0 2 +1.0000
iter: 61 04:39:51 -5.94 -3.90 -62.428094 0 3 +1.0000
iter: 62 04:39:56 -6.54 -3.91 -62.428047 0 2 +1.0000
iter: 63 04:40:00 -6.34 -3.94 -62.428039 0 2 +1.0000
iter: 64 04:40:04 -5.40 -3.97 -62.428093 0 3 +1.0000
iter: 65 04:40:09 -6.07 -3.91 -62.428072 0 3 +1.0000
iter: 66 04:40:20 -6.29 -3.88 -62.428084 0 3 +1.0000
iter: 67 04:40:44 -6.20 -3.87 -62.428074 0 3 +1.0000
iter: 68 04:40:56 -6.60 -3.98 -62.428092 0 2 +1.0000
iter: 69 04:41:09 -6.58 -3.99 -62.428067 0 2 +1.0000
iter: 70 04:41:13 -7.04 -4.00 -62.428101 0 1 +1.0000
iter: 71 04:41:17 -7.36 -4.00 -62.428021 0 1 +1.0000
iter: 72 04:41:22 -6.23 -4.01 -62.428067 0 3 +1.0000
iter: 73 04:41:26 -6.95 -4.09 -62.428091 0 2 +1.0000
iter: 74 04:41:30 -6.62 -4.13 -62.428093 0 2 +1.0000
iter: 75 04:41:35 -6.33 -4.27 -62.428050 0 2 +1.0000
iter: 76 04:41:47 -6.76 -4.50 -62.428134 0 1 +1.0000
iter: 77 04:41:59 -7.07 -4.56 -62.428087 0 2 +1.0000
iter: 78 04:42:03 -6.99 -4.56 -62.428083 0 2 +1.0000
iter: 79 04:42:08 -7.09 -4.49 -62.428075 0 2 +1.0000
iter: 80 04:42:12 -8.00 -4.54 -62.428058 0 1 +1.0000
------------------------------------
Converged After 80 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.564088
Potential: -87.025730
External: +0.000000
XC: -60.381090
Entropy (-ST): -0.000000
Local: +1.414674
-------------------------
Free Energy: -62.428058
Zero Kelvin: -62.428058
Fermi Level: -11.79293
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.71335 1.00000 -37.12996 1.00000
1 -30.64528 1.00000 -30.46319 1.00000
2 -27.87257 1.00000 -27.74971 1.00000
3 -27.44311 1.00000 -27.18214 1.00000
4 -24.91649 1.00000 -24.73094 1.00000
5 -23.82877 1.00000 -23.65585 1.00000
6 -22.38727 1.00000 -22.25445 1.00000
7 -20.84190 1.00000 -20.73413 1.00000
8 -20.34675 1.00000 -20.22139 1.00000
9 -19.51730 1.00000 -18.93859 1.00000
10 -18.93502 1.00000 -18.83241 1.00000
11 -18.73476 1.00000 -18.68631 1.00000
12 -18.06482 1.00000 -18.00747 1.00000
13 -17.13684 1.00000 -17.02225 1.00000
14 -16.40337 1.00000 -16.34659 1.00000
15 -16.15330 1.00000 -15.47924 1.00000
16 -13.54324 1.00000 -13.48873 1.00000
17 -13.02126 1.00000 -10.56460 0.00000
18 -6.64205 0.00000 -6.29161 0.00000
19 -6.52720 0.00000 -6.03418 0.00000
20 -3.30994 0.00000 -3.18771 0.00000
21 -2.81615 0.00000 -2.51287 0.00000
22 -2.43835 0.00000 -2.31795 0.00000
23 -2.19415 0.00000 -2.10207 0.00000
24 -1.55732 0.00000 -1.38158 0.00000
25 -1.30363 0.00000 -1.21702 0.00000
26 -1.17193 0.00000 -1.03116 0.00000
27 -0.41264 0.00000 -0.33349 0.00000
28 -0.30779 0.00000 -0.23882 0.00000
29 -0.06343 0.00000 0.08797 0.00000
30 0.09342 0.00000 0.20226 0.00000
31 0.41718 0.00000 0.51245 0.00000
32 0.70978 0.00000 0.81942 0.00000
33 0.81236 0.00000 0.91143 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.440, 5.729, 3.915): 6.118 -5.575
1 ( 2.100, 3.573, 4.191): 4.890 -4.621
2 ( 5.067, 5.658, 4.004): 4.844 -4.602
3 ( 4.932, 2.946, 4.101): 3.548 -3.039
4 ( 5.221, 3.285, 4.430): 5.050 -4.836
5 ( 5.162, 4.468, 4.157): 5.235 -5.064
6 ( 4.095, 4.931, 4.080): 5.146 -5.006
7 ( 3.173, 3.074, 4.419): 5.204 -5.026
8 ( 2.984, 5.397, 3.801): 6.185 -5.879
9 ( 3.279, 1.894, 4.601): 4.951 -4.600
10 ( 6.226, 3.937, 4.213): 4.990 -4.612
11 ( 5.387, 2.108, 4.504): 4.908 -4.568
12 ( 2.861, 6.186, 3.620): 6.103 -5.605
13 ( 3.120, 4.204, 4.110): 5.179 -5.047
14 ( 4.282, 2.586, 4.490): 5.115 -4.909
15 ( 2.536, 5.621, 3.409): 6.077 -5.555
16 ( 4.553, 4.733, 3.834): 3.445 -2.961
17 ( 3.144, 3.405, 4.035): 3.440 -2.947
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.303, 5.704, 3.651): 6.265 -5.757
1 ( 5.073, 5.666, 3.980): 4.866 -4.629
2 ( 2.091, 3.566, 4.171): 4.910 -4.643
3 ( 5.238, 3.286, 4.310): 5.174 -4.984
4 ( 4.263, 2.583, 4.470): 5.139 -4.937
5 ( 3.183, 3.068, 4.448): 5.170 -4.987
6 ( 3.127, 4.199, 4.078): 5.203 -5.074
7 ( 4.096, 4.925, 4.000): 5.208 -5.078
8 ( 2.948, 5.349, 3.527): 5.561 -5.116
9 ( 6.221, 3.939, 4.236): 4.980 -4.598
10 ( 5.156, 4.467, 4.259): 5.115 -4.924
11 ( 5.397, 2.090, 4.474): 4.933 -4.600
12 ( 2.855, 6.190, 3.597): 6.100 -5.607
13 ( 3.281, 1.900, 4.612): 4.947 -4.595
14 ( 5.115, 4.279, 3.888): 3.459 -2.996
15 ( 2.890, 5.480, 4.040): 5.466 -4.981
16 ( 3.423, 2.937, 4.126): 3.411 -2.933
--------------------------------------------------
Total SIC energy : 11.44479
Stabilizing potential: 0.00000
Center of Charge: [ 4.19747544 4.32818801 4.13470335]
Total Magnetic Moment: 1.000000
Spin contamination: 0.190818 electrons
Local Magnetic Moments:
0 -0.0898496299816
1 0.361027217286
2 -0.0589576833991
3 0.14249591224
4 0.112068383333
5 0.173788281453
6 0.00176743349698
7 -0.0106122060294
8 0.00106325993996
9 -0.00491735813074
10 -0.00567181521885
11 -0.00280106703101
12 0.380599272042
Forces in eV/Ang:
0 C -0.13257 -0.08205 -0.05956
1 C -0.13851 0.05613 -0.10441
2 C -0.03979 0.12019 0.13900
3 C 0.06166 -0.14130 0.07150
4 C -0.10593 0.08258 -0.02278
5 C 0.08943 -0.07267 0.03573
6 H -0.02788 -0.06386 -0.01035
7 H -0.22699 0.08948 0.10996
8 H 0.10991 0.13634 -0.01456
9 H -0.10091 -0.07854 -0.18388
10 H 0.14102 -0.16255 0.03725
11 H 0.01591 0.02834 -0.02510
12 O -0.05508 -0.10531 -0.10503
Positions:
0 C 3.5691 2.5088 4.4523
1 C 4.9601 2.6508 4.4029
2 C 5.5457 3.8982 4.2071
3 C 4.8060 5.0104 4.0169
4 C 3.4271 4.8007 3.9469
5 C 2.7902 3.5672 4.1766
6 H 3.1208 1.5758 4.6859
7 H 5.6151 1.8086 4.5228
8 H 6.6002 3.9614 4.2274
9 H 5.2399 5.9937 3.9593
10 H 1.7188 3.5545 4.1639
11 H 3.0347 6.5908 3.5298
12 O 2.6142 5.7353 3.6666
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | O C CC H |
| | H HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 04:42:48 +0.07 -62.083230 0 13 +1.0000
iter: 2 04:43:01 -1.19 -1.73 -62.568084 0 4 +1.0000
iter: 3 04:43:13 -1.99 -1.69 -62.646224 0 6 +1.0000
iter: 4 04:43:33 -1.03 -1.61 -62.344940 0 7 +1.0000
iter: 5 04:43:46 -1.67 -2.42 -62.425941 0 5 +1.0000
iter: 6 04:43:58 -2.02 -2.36 -62.450557 0 5 +1.0000
iter: 7 04:44:11 -2.61 -2.10 -62.449025 0 5 +1.0000
iter: 8 04:44:31 -3.11 -2.19 -62.448460 0 6 +1.0000
iter: 9 04:44:50 -2.88 -2.23 -62.438836 0 5 +1.0000
iter: 10 04:45:02 -2.97 -2.44 -62.436293 0 5 +1.0000
iter: 11 04:45:15 -2.14 -2.69 -62.435698 0 6 +1.0000
iter: 12 04:45:27 -2.67 -2.39 -62.435678 0 5 +1.0000
iter: 13 04:45:39 -3.33 -2.87 -62.436425 0 4 +1.0000
iter: 14 04:45:52 -3.98 -3.05 -62.436723 0 5 +1.0000
iter: 15 04:46:04 -3.47 -3.04 -62.436563 0 5 +1.0000
iter: 16 04:46:16 -3.68 -2.88 -62.437182 0 4 +1.0000
iter: 17 04:46:28 -3.11 -2.74 -62.436121 0 5 +1.0000
iter: 18 04:46:41 -3.85 -3.02 -62.436557 0 5 +1.0000
iter: 19 04:46:53 -3.97 -3.04 -62.436825 0 5 +1.0000
iter: 20 04:47:12 -3.53 -3.00 -62.436193 0 5 +1.0000
iter: 21 04:47:24 -4.10 -3.06 -62.436345 0 4 +1.0000
iter: 22 04:47:37 -3.96 -3.19 -62.436503 0 5 +1.0000
iter: 23 04:47:49 -4.13 -3.19 -62.436764 0 4 +1.0000
iter: 24 04:48:01 -4.06 -3.04 -62.436560 0 4 +1.0000
iter: 25 04:48:13 -4.61 -3.05 -62.436650 0 4 +1.0000
iter: 26 04:48:26 -4.18 -3.10 -62.436322 0 5 +1.0000
iter: 27 04:48:38 -4.76 -3.26 -62.436439 0 4 +1.0000
iter: 28 04:49:02 -4.52 -3.22 -62.436322 0 4 +1.0000
iter: 29 04:49:14 -4.10 -3.31 -62.436482 0 5 +1.0000
iter: 30 04:49:26 -4.49 -3.24 -62.436386 0 4 +1.0000
iter: 31 04:49:39 -5.08 -3.40 -62.436350 0 3 +1.0000
iter: 32 04:49:51 -4.49 -3.52 -62.436323 0 4 +1.0000
iter: 33 04:50:15 -4.93 -3.90 -62.436363 0 4 +1.0000
iter: 34 04:50:27 -5.65 -3.71 -62.436380 0 3 +1.0000
iter: 35 04:50:47 -5.60 -3.84 -62.436364 0 3 +1.0000
iter: 36 04:51:11 -5.55 -4.00 -62.436337 0 3 +1.0000
iter: 37 04:51:23 -5.77 -3.97 -62.436377 0 3 +1.0000
iter: 38 04:51:36 -5.79 -4.10 -62.436366 0 3 +1.0000
iter: 39 04:51:56 -6.16 -4.04 -62.436343 0 2 +1.0000
iter: 40 04:52:08 -6.39 -4.07 -62.436338 0 2 +1.0000
iter: 41 04:52:20 -6.02 -4.13 -62.436379 0 3 +1.0000
iter: 42 04:52:32 -5.93 -4.05 -62.436380 0 3 +1.0000
iter: 43 04:52:37 -6.27 -4.30 -62.436331 0 2 +1.0000
iter: 44 04:52:41 -6.62 -4.37 -62.436210 0 1 +1.0000
iter: 45 04:52:52 -6.72 -4.37 -62.436303 0 1 +1.0000
iter: 46 04:53:04 -6.84 -4.29 -62.436363 0 2 +1.0000
iter: 47 04:53:16 -6.91 -4.37 -62.436370 0 2 +1.0000
iter: 48 04:53:20 -7.14 -4.40 -62.436437 0 1 +1.0000
iter: 49 04:53:24 -7.12 -4.37 -62.436184 0 1 +1.0000
iter: 50 04:53:28 -7.30 -4.41 -62.436340 0 1 +1.0000
iter: 51 04:53:33 -6.67 -4.40 -62.436407 0 2 +1.0000
iter: 52 04:53:37 -7.17 -4.34 -62.436331 0 2 +1.0000
iter: 53 04:53:41 -7.42 -4.42 -62.436217 0 1 +1.0000
------------------------------------
Converged After 53 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.000866
Potential: -87.360623
External: +0.000000
XC: -60.487963
Entropy (-ST): -0.000000
Local: +1.411504
-------------------------
Free Energy: -62.436217
Zero Kelvin: -62.436217
Fermi Level: -11.78570
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.70766 1.00000 -37.12486 1.00000
1 -30.65323 1.00000 -30.47430 1.00000
2 -27.88741 1.00000 -27.76949 1.00000
3 -27.43486 1.00000 -27.17385 1.00000
4 -24.91720 1.00000 -24.73131 1.00000
5 -23.82656 1.00000 -23.65778 1.00000
6 -22.39286 1.00000 -22.26233 1.00000
7 -20.83908 1.00000 -20.73368 1.00000
8 -20.34691 1.00000 -20.22076 1.00000
9 -19.51611 1.00000 -18.93748 1.00000
10 -18.95089 1.00000 -18.85066 1.00000
11 -18.74387 1.00000 -18.69399 1.00000
12 -18.05691 1.00000 -18.00056 1.00000
13 -17.12255 1.00000 -17.01144 1.00000
14 -16.42142 1.00000 -16.36183 1.00000
15 -16.16759 1.00000 -15.48865 1.00000
16 -13.56789 1.00000 -13.50582 1.00000
17 -13.01587 1.00000 -10.55554 0.00000
18 -6.64684 0.00000 -6.27898 0.00000
19 -6.51600 0.00000 -6.03865 0.00000
20 -3.31310 0.00000 -3.19063 0.00000
21 -2.80487 0.00000 -2.50810 0.00000
22 -2.45579 0.00000 -2.32809 0.00000
23 -2.19295 0.00000 -2.10166 0.00000
24 -1.56111 0.00000 -1.38624 0.00000
25 -1.29330 0.00000 -1.20988 0.00000
26 -1.17452 0.00000 -1.03016 0.00000
27 -0.39528 0.00000 -0.31595 0.00000
28 -0.30586 0.00000 -0.23443 0.00000
29 -0.06441 0.00000 0.08392 0.00000
30 0.08887 0.00000 0.19995 0.00000
31 0.43101 0.00000 0.52521 0.00000
32 0.71539 0.00000 0.82747 0.00000
33 0.80791 0.00000 0.90610 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.439, 5.720, 3.908): 6.114 -5.571
1 ( 2.099, 3.568, 4.187): 4.889 -4.619
2 ( 5.069, 5.658, 3.998): 4.847 -4.605
3 ( 4.934, 2.953, 4.100): 3.552 -3.044
4 ( 5.221, 3.289, 4.434): 5.050 -4.836
5 ( 5.165, 4.470, 4.161): 5.237 -5.064
6 ( 4.097, 4.929, 4.076): 5.137 -4.996
7 ( 3.172, 3.075, 4.414): 5.207 -5.028
8 ( 2.984, 5.392, 3.790): 6.185 -5.880
9 ( 3.278, 1.897, 4.600): 4.956 -4.606
10 ( 6.229, 3.940, 4.215): 4.987 -4.606
11 ( 5.380, 2.111, 4.509): 4.914 -4.577
12 ( 2.855, 6.181, 3.612): 6.101 -5.604
13 ( 3.121, 4.200, 4.098): 5.178 -5.045
14 ( 4.278, 2.591, 4.487): 5.117 -4.911
15 ( 2.531, 5.614, 3.400): 6.080 -5.557
16 ( 4.552, 4.732, 3.829): 3.448 -2.965
17 ( 3.145, 3.393, 4.017): 3.450 -2.960
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.301, 5.694, 3.640): 6.265 -5.757
1 ( 5.074, 5.666, 3.974): 4.869 -4.632
2 ( 2.090, 3.561, 4.167): 4.909 -4.642
3 ( 5.238, 3.289, 4.314): 5.176 -4.987
4 ( 4.260, 2.588, 4.466): 5.141 -4.940
5 ( 3.182, 3.069, 4.444): 5.172 -4.987
6 ( 3.127, 4.195, 4.064): 5.202 -5.073
7 ( 4.097, 4.923, 3.994): 5.202 -5.073
8 ( 2.949, 5.345, 3.518): 5.562 -5.118
9 ( 6.225, 3.942, 4.238): 4.976 -4.592
10 ( 5.160, 4.469, 4.258): 5.124 -4.934
11 ( 5.390, 2.093, 4.480): 4.939 -4.607
12 ( 2.849, 6.185, 3.589): 6.098 -5.606
13 ( 3.280, 1.903, 4.611): 4.951 -4.600
14 ( 5.119, 4.276, 3.897): 3.449 -2.984
15 ( 2.887, 5.475, 4.031): 5.466 -4.982
16 ( 3.417, 2.936, 4.110): 3.426 -2.951
--------------------------------------------------
Total SIC energy : 11.43315
Stabilizing potential: 0.00000
Center of Charge: [ 4.19640695 4.33293858 4.1317867 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.189330 electrons
Local Magnetic Moments:
0 -0.08855065409
1 0.361511420862
2 -0.0594831811001
3 0.143894421785
4 0.112364258468
5 0.171337987437
6 0.00175183998533
7 -0.0104639641256
8 0.00112023832359
9 -0.00495871966003
10 -0.00559288792416
11 -0.00271226504729
12 0.379781505085
Forces in eV/Ang:
0 C -0.05421 -0.08446 -0.05965
1 C -0.05186 0.00702 -0.04588
2 C 0.00863 0.12825 0.04228
3 C -0.12613 -0.10946 0.02152
4 C -0.11743 0.09929 0.02504
5 C 0.02267 0.01823 0.11130
6 H -0.05423 -0.15180 0.01108
7 H -0.13721 0.02407 0.10180
8 H 0.03188 0.08595 0.02835
9 H -0.07982 -0.05249 -0.16988
10 H 0.16297 -0.10591 -0.01946
11 H 0.00577 0.00030 -0.01930
12 O -0.01492 -0.03037 -0.13800
Positions:
0 C 3.5716 2.5099 4.4481
1 C 4.9619 2.6570 4.4030
2 C 5.5515 3.9037 4.2077
3 C 4.8072 5.0110 4.0075
4 C 3.4279 4.7994 3.9296
5 C 2.7932 3.5650 4.1620
6 H 3.1258 1.5780 4.6925
7 H 5.6116 1.8158 4.5371
8 H 6.6074 3.9711 4.2210
9 H 5.2391 5.9940 3.9395
10 H 1.7230 3.5436 4.1593
11 H 3.0308 6.5897 3.5182
12 O 2.6121 5.7309 3.6473
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | O C CC H |
| | H HC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 04:54:10 +0.48 -61.539024 0 14 +1.0000
iter: 2 04:54:22 -0.80 -1.54 -62.803989 0 4 +1.0000
iter: 3 04:54:35 -1.64 -1.49 -63.000716 0 6 +1.0000
iter: 4 04:54:55 -0.59 -1.41 -62.190229 0 8 +1.0000
iter: 5 04:55:08 -1.25 -2.27 -62.416112 0 6 +1.0000
iter: 6 04:55:20 -1.63 -2.15 -62.475966 0 6 +1.0000
iter: 7 04:55:32 -2.29 -1.91 -62.488744 0 4 +1.0000
iter: 8 04:55:53 -2.56 -1.92 -62.506949 0 6 +1.0000
iter: 9 04:56:12 -2.19 -1.87 -62.453652 0 6 +1.0000
iter: 10 04:56:24 -2.01 -2.12 -62.433343 0 6 +1.0000
iter: 11 04:56:37 -2.28 -2.64 -62.440361 0 5 +1.0000
iter: 12 04:56:49 -2.86 -2.55 -62.444678 0 5 +1.0000
iter: 13 04:57:08 -3.33 -2.54 -62.443742 0 5 +1.0000
iter: 14 04:57:28 -3.28 -2.75 -62.443368 0 5 +1.0000
iter: 15 04:57:41 -3.26 -2.87 -62.443981 0 5 +1.0000
iter: 16 04:57:53 -3.37 -2.75 -62.443552 0 5 +1.0000
iter: 17 04:58:05 -3.69 -2.87 -62.443857 0 5 +1.0000
iter: 18 04:58:32 -3.51 -2.80 -62.444092 0 5 +1.0000
iter: 19 04:59:00 -2.97 -2.81 -62.444463 0 5 +1.0000
iter: 20 04:59:12 -3.69 -2.64 -62.444420 0 5 +1.0000
iter: 21 04:59:25 -3.51 -2.78 -62.443578 0 5 +1.0000
iter: 22 04:59:37 -4.21 -2.96 -62.444092 0 4 +1.0000
iter: 23 05:00:05 -4.07 -2.89 -62.443861 0 5 +1.0000
iter: 24 05:00:18 -3.88 -2.89 -62.443562 0 5 +1.0000
iter: 25 05:00:30 -4.00 -3.00 -62.443706 0 4 +1.0000
iter: 26 05:00:42 -4.13 -2.90 -62.443632 0 4 +1.0000
iter: 27 05:00:54 -4.35 -3.02 -62.443846 0 6 +1.0000
iter: 28 05:01:23 -4.43 -3.03 -62.443709 0 4 +1.0000
iter: 29 05:01:35 -5.04 -3.03 -62.443741 0 4 +1.0000
iter: 30 05:01:47 -4.78 -3.06 -62.443710 0 4 +1.0000
iter: 31 05:01:59 -5.01 -3.08 -62.443697 0 3 +1.0000
iter: 32 05:02:12 -4.89 -3.08 -62.443718 0 4 +1.0000
iter: 33 05:02:24 -5.11 -3.14 -62.443704 0 3 +1.0000
iter: 34 05:02:36 -4.56 -3.15 -62.443721 0 4 +1.0000
iter: 35 05:02:48 -5.24 -3.17 -62.443686 0 3 +1.0000
iter: 36 05:03:01 -4.97 -3.18 -62.443678 0 4 +1.0000
iter: 37 05:03:13 -5.56 -3.27 -62.443706 0 3 +1.0000
iter: 38 05:03:37 -5.45 -3.27 -62.443705 0 3 +1.0000
iter: 39 05:03:49 -4.55 -3.30 -62.443703 0 4 +1.0000
iter: 40 05:04:02 -4.56 -3.28 -62.443613 0 4 +1.0000
iter: 41 05:04:14 -4.96 -3.55 -62.443646 0 2 +1.0000
iter: 42 05:04:26 -5.32 -3.52 -62.443651 0 3 +1.0000
iter: 43 05:04:38 -5.61 -3.55 -62.443636 0 2 +1.0000
iter: 44 05:04:50 -5.60 -3.57 -62.443680 0 3 +1.0000
iter: 45 05:05:03 -5.72 -3.62 -62.443701 0 3 +1.0000
iter: 46 05:05:33 -4.71 -3.68 -62.443672 0 4 +1.0000
iter: 47 05:05:57 -5.32 -3.78 -62.443678 0 2 +1.0000
iter: 48 05:06:30 -5.20 -3.79 -62.443633 0 3 +1.0000
iter: 49 05:06:42 -5.66 -3.90 -62.443682 0 3 +1.0000
iter: 50 05:07:16 -5.43 -4.14 -62.443689 0 3 +1.0000
iter: 51 05:07:40 -5.51 -4.24 -62.443683 0 2 +1.0000
iter: 52 05:08:04 -5.60 -4.04 -62.443715 0 2 +1.0000
iter: 53 05:08:29 -5.95 -4.00 -62.443674 0 2 +1.0000
iter: 54 05:08:51 -6.27 -4.04 -62.443657 0 2 +1.0000
iter: 55 05:09:04 -6.52 -4.11 -62.443698 0 2 +1.0000
iter: 56 05:09:34 -6.01 -4.07 -62.443659 0 3 +1.0000
iter: 57 05:09:46 -6.09 -4.19 -62.443676 0 2 +1.0000
iter: 58 05:09:58 -6.13 -4.18 -62.443699 0 3 +1.0000
iter: 59 05:10:26 -5.90 -4.22 -62.443662 0 3 +1.0000
iter: 60 05:10:38 -6.20 -4.28 -62.443652 0 2 +1.0000
iter: 61 05:10:51 -5.96 -4.34 -62.443693 0 3 +1.0000
iter: 62 05:11:15 -6.72 -4.63 -62.443594 0 1 +1.0000
iter: 63 05:11:27 -6.93 -4.63 -62.443759 0 1 +1.0000
iter: 64 05:11:47 -7.22 -4.50 -62.443701 0 1 +1.0000
iter: 65 05:11:59 -7.44 -4.42 -62.443682 0 1 +1.0000
------------------------------------
Converged After 65 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.920475
Potential: -87.294868
External: +0.000000
XC: -60.474985
Entropy (-ST): -0.000000
Local: +1.405696
-------------------------
Free Energy: -62.443682
Zero Kelvin: -62.443682
Fermi Level: -11.78215
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.71080 1.00000 -37.12408 1.00000
1 -30.64634 1.00000 -30.46782 1.00000
2 -27.88545 1.00000 -27.76866 1.00000
3 -27.42430 1.00000 -27.16341 1.00000
4 -24.90729 1.00000 -24.72022 1.00000
5 -23.82507 1.00000 -23.65855 1.00000
6 -22.39386 1.00000 -22.26311 1.00000
7 -20.83664 1.00000 -20.73178 1.00000
8 -20.34481 1.00000 -20.21772 1.00000
9 -19.51591 1.00000 -18.93029 1.00000
10 -18.94675 1.00000 -18.86103 1.00000
11 -18.75288 1.00000 -18.70140 1.00000
12 -18.05315 1.00000 -17.99872 1.00000
13 -17.10754 1.00000 -16.99822 1.00000
14 -16.43463 1.00000 -16.37527 1.00000
15 -16.17192 1.00000 -15.49280 1.00000
16 -13.57727 1.00000 -13.51686 1.00000
17 -13.01346 1.00000 -10.55085 0.00000
18 -6.65163 0.00000 -6.27408 0.00000
19 -6.51269 0.00000 -6.04342 0.00000
20 -3.31281 0.00000 -3.19060 0.00000
21 -2.79850 0.00000 -2.50252 0.00000
22 -2.47244 0.00000 -2.34304 0.00000
23 -2.19164 0.00000 -2.10107 0.00000
24 -1.56452 0.00000 -1.39154 0.00000
25 -1.28623 0.00000 -1.20561 0.00000
26 -1.17534 0.00000 -1.02733 0.00000
27 -0.37815 0.00000 -0.29742 0.00000
28 -0.30238 0.00000 -0.22970 0.00000
29 -0.06260 0.00000 0.08218 0.00000
30 0.08107 0.00000 0.19584 0.00000
31 0.43817 0.00000 0.53250 0.00000
32 0.71882 0.00000 0.82599 0.00000
33 0.79897 0.00000 0.90145 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.445, 5.713, 3.897): 6.112 -5.569
1 ( 2.102, 3.562, 4.177): 4.892 -4.622
2 ( 5.068, 5.659, 3.982): 4.848 -4.605
3 ( 4.939, 2.959, 4.097): 3.553 -3.045
4 ( 5.225, 3.295, 4.435): 5.046 -4.832
5 ( 5.169, 4.475, 4.158): 5.236 -5.063
6 ( 4.098, 4.930, 4.067): 5.129 -4.987
7 ( 3.175, 3.077, 4.407): 5.205 -5.025
8 ( 2.984, 5.387, 3.761): 6.184 -5.880
9 ( 3.282, 1.899, 4.603): 4.954 -4.605
10 ( 6.235, 3.948, 4.213): 4.984 -4.601
11 ( 5.380, 2.117, 4.517): 4.920 -4.585
12 ( 2.853, 6.178, 3.594): 6.097 -5.600
13 ( 3.122, 4.199, 4.082): 5.177 -5.044
14 ( 4.280, 2.596, 4.485): 5.117 -4.912
15 ( 2.520, 5.615, 3.384): 6.090 -5.565
16 ( 4.551, 4.731, 3.815): 3.454 -2.972
17 ( 3.150, 3.384, 4.000): 3.455 -2.967
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.299, 5.689, 3.623): 6.267 -5.759
1 ( 5.074, 5.667, 3.958): 4.870 -4.633
2 ( 2.093, 3.555, 4.158): 4.911 -4.645
3 ( 5.243, 3.294, 4.315): 5.173 -4.983
4 ( 4.262, 2.593, 4.463): 5.141 -4.940
5 ( 3.186, 3.070, 4.437): 5.167 -4.981
6 ( 3.128, 4.193, 4.046): 5.201 -5.072
7 ( 4.098, 4.922, 3.981): 5.199 -5.070
8 ( 2.947, 5.346, 3.493): 5.519 -5.063
9 ( 6.230, 3.950, 4.235): 4.973 -4.586
10 ( 5.163, 4.473, 4.255): 5.122 -4.931
11 ( 5.390, 2.100, 4.489): 4.944 -4.614
12 ( 2.844, 6.183, 3.576): 6.094 -5.602
13 ( 3.284, 1.905, 4.614): 4.949 -4.600
14 ( 5.123, 4.278, 3.893): 3.452 -2.987
15 ( 2.888, 5.466, 4.010): 5.511 -5.039
16 ( 3.418, 2.934, 4.097): 3.435 -2.963
--------------------------------------------------
Total SIC energy : 11.43230
Stabilizing potential: 0.00000
Center of Charge: [ 4.19981483 4.33721915 4.12675924]
Total Magnetic Moment: 1.000000
Spin contamination: 0.188699 electrons
Local Magnetic Moments:
0 -0.088150887555
1 0.361792498782
2 -0.0594618038395
3 0.143514650872
4 0.112770820117
5 0.170669430431
6 0.00177331200245
7 -0.0103169651
8 0.00113488509366
9 -0.00493509666877
10 -0.00554887625047
11 -0.00251267420347
12 0.37927070632
Forces in eV/Ang:
0 C 0.00086 -0.04224 -0.03562
1 C -0.02311 0.01970 0.01147
2 C -0.02324 0.07408 -0.01543
3 C -0.17173 -0.06827 -0.00137
4 C -0.11120 0.05037 0.03439
5 C 0.01718 -0.02333 0.13979
6 H -0.04732 -0.13729 -0.00018
7 H -0.05415 -0.03522 0.08943
8 H -0.04680 0.06196 0.06468
9 H -0.07919 -0.03294 -0.14696
10 H 0.10859 -0.04817 -0.05398
11 H -0.01993 -0.04031 -0.02348
12 O 0.06581 0.08054 -0.19042
Positions:
0 C 3.5817 2.5136 4.4440
1 C 4.9702 2.6685 4.4045
2 C 5.5615 3.9144 4.2015
3 C 4.8091 5.0132 3.9831
4 C 3.4297 4.7981 3.8948
5 C 2.8015 3.5614 4.1364
6 H 3.1417 1.5824 4.7092
7 H 5.6166 1.8304 4.5640
8 H 6.6187 3.9894 4.2080
9 H 5.2380 5.9959 3.9008
10 H 1.7327 3.5262 4.1414
11 H 3.0264 6.5904 3.4932
12 O 2.6113 5.7262 3.6076
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | O C CC H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 05:13:23 +1.10 -58.719667 0 14 +1.0000
iter: 2 05:13:36 -0.16 -1.22 -63.937789 0 5 +1.0000
iter: 3 05:13:48 -1.07 -1.17 -64.690431 0 6 +1.0000
iter: 4 05:14:09 -0.03 -1.11 -61.526445 0 9 +1.0000
iter: 5 05:14:21 -0.60 -1.88 -62.310644 0 7 +1.0000
iter: 6 05:14:34 -0.94 -1.85 -62.601076 0 6 +1.0000
iter: 7 05:14:53 -1.62 -1.57 -62.642279 0 5 +1.0000
iter: 8 05:15:13 -2.11 -1.61 -62.679037 0 7 +1.0000
iter: 9 05:15:49 -1.42 -1.60 -62.444815 0 7 +1.0000
iter: 10 05:16:02 -1.69 -1.97 -62.438179 0 6 +1.0000
iter: 11 05:16:14 -1.84 -2.30 -62.445165 0 6 +1.0000
iter: 12 05:16:34 -2.21 -2.27 -62.463098 0 6 +1.0000
iter: 13 05:17:03 -1.91 -2.12 -62.445009 0 6 +1.0000
iter: 14 05:17:15 -2.66 -2.66 -62.456564 0 5 +1.0000
iter: 15 05:17:35 -3.30 -2.53 -62.456309 0 4 +1.0000
iter: 16 05:17:54 -3.57 -2.65 -62.455816 0 4 +1.0000
iter: 17 05:18:46 -3.02 -2.75 -62.457830 0 5 +1.0000
iter: 18 05:18:58 -3.35 -2.46 -62.457808 0 5 +1.0000
iter: 19 05:19:11 -3.06 -2.49 -62.455545 0 5 +1.0000
iter: 20 05:19:23 -3.08 -2.74 -62.454884 0 6 +1.0000
iter: 21 05:19:35 -3.24 -2.99 -62.455360 0 5 +1.0000
iter: 22 05:19:48 -3.73 -3.01 -62.455779 0 4 +1.0000
iter: 23 05:20:24 -4.38 -2.99 -62.455801 0 4 +1.0000
iter: 24 05:20:36 -4.43 -3.03 -62.455579 0 4 +1.0000
iter: 25 05:20:48 -5.00 -3.14 -62.455698 0 3 +1.0000
iter: 26 05:21:15 -4.98 -3.13 -62.455733 0 4 +1.0000
iter: 27 05:21:27 -3.95 -3.07 -62.455354 0 5 +1.0000
iter: 28 05:21:39 -4.45 -3.25 -62.455479 0 3 +1.0000
iter: 29 05:21:51 -4.60 -3.23 -62.455527 0 4 +1.0000
iter: 30 05:22:15 -3.80 -3.28 -62.455580 0 4 +1.0000
iter: 31 05:22:28 -4.33 -3.01 -62.455641 0 4 +1.0000
iter: 32 05:22:40 -4.70 -3.12 -62.455680 0 3 +1.0000
iter: 33 05:22:52 -4.31 -3.12 -62.455474 0 4 +1.0000
iter: 34 05:23:28 -4.93 -3.35 -62.455492 0 4 +1.0000
iter: 35 05:24:20 -5.40 -3.37 -62.455493 0 3 +1.0000
iter: 36 05:24:32 -5.29 -3.37 -62.455502 0 3 +1.0000
iter: 37 05:24:44 -5.08 -3.48 -62.455513 0 4 +1.0000
iter: 38 05:24:49 -5.34 -3.50 -62.455543 0 3 +1.0000
iter: 39 05:25:21 -4.32 -3.46 -62.455480 0 4 +1.0000
iter: 40 05:25:33 -5.11 -3.79 -62.455457 0 3 +1.0000
iter: 41 05:25:37 -5.64 -4.11 -62.455532 0 2 +1.0000
iter: 42 05:25:49 -5.91 -4.01 -62.455506 0 2 +1.0000
iter: 43 05:26:02 -6.19 -3.98 -62.455496 0 2 +1.0000
iter: 44 05:26:06 -6.24 -3.92 -62.455529 0 2 +1.0000
iter: 45 05:26:18 -5.80 -3.88 -62.455467 0 3 +1.0000
iter: 46 05:26:22 -6.63 -3.99 -62.455537 0 2 +1.0000
iter: 47 05:26:27 -6.01 -3.98 -62.455519 0 3 +1.0000
iter: 48 05:26:31 -5.44 -3.87 -62.455450 0 3 +1.0000
iter: 49 05:26:35 -5.39 -4.27 -62.455466 0 3 +1.0000
iter: 50 05:26:47 -5.82 -4.33 -62.455593 0 1 +1.0000
iter: 51 05:26:59 -6.34 -4.23 -62.455533 0 2 +1.0000
iter: 52 05:27:03 -7.02 -4.34 -62.455499 0 1 +1.0000
iter: 53 05:27:08 -7.27 -4.33 -62.455484 0 1 +1.0000
iter: 54 05:27:12 -7.43 -4.29 -62.455508 0 1 +1.0000
------------------------------------
Converged After 54 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.532498
Potential: -86.991836
External: +0.000000
XC: -60.393805
Entropy (-ST): -0.000000
Local: +1.397634
-------------------------
Free Energy: -62.455508
Zero Kelvin: -62.455508
Fermi Level: -11.77775
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.69350 1.00000 -37.11857 1.00000
1 -30.63642 1.00000 -30.45473 1.00000
2 -27.87310 1.00000 -27.75306 1.00000
3 -27.41552 1.00000 -27.15502 1.00000
4 -24.88403 1.00000 -24.70076 1.00000
5 -23.82577 1.00000 -23.65943 1.00000
6 -22.39191 1.00000 -22.26258 1.00000
7 -20.83353 1.00000 -20.72390 1.00000
8 -20.34043 1.00000 -20.21157 1.00000
9 -19.50923 1.00000 -18.91402 1.00000
10 -18.93645 1.00000 -18.86372 1.00000
11 -18.76012 1.00000 -18.70842 1.00000
12 -18.06197 1.00000 -17.99102 1.00000
13 -17.08281 1.00000 -16.97380 1.00000
14 -16.45584 1.00000 -16.38505 1.00000
15 -16.16579 1.00000 -15.50692 1.00000
16 -13.57709 1.00000 -13.53557 1.00000
17 -13.00452 1.00000 -10.55098 0.00000
18 -6.65738 0.00000 -6.27197 0.00000
19 -6.51168 0.00000 -6.04796 0.00000
20 -3.30719 0.00000 -3.18507 0.00000
21 -2.79343 0.00000 -2.49051 0.00000
22 -2.49378 0.00000 -2.37019 0.00000
23 -2.18729 0.00000 -2.09708 0.00000
24 -1.56970 0.00000 -1.40178 0.00000
25 -1.28637 0.00000 -1.20537 0.00000
26 -1.17824 0.00000 -1.02686 0.00000
27 -0.36031 0.00000 -0.27588 0.00000
28 -0.29542 0.00000 -0.22302 0.00000
29 -0.06046 0.00000 0.07894 0.00000
30 0.07108 0.00000 0.19157 0.00000
31 0.43077 0.00000 0.52567 0.00000
32 0.71938 0.00000 0.81381 0.00000
33 0.78175 0.00000 0.89556 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.390, 5.712, 3.812): 6.177 -5.637
1 ( 2.111, 3.552, 4.156): 4.893 -4.625
2 ( 5.069, 5.663, 3.942): 4.857 -4.616
3 ( 4.951, 2.969, 4.092): 3.557 -3.049
4 ( 5.234, 3.307, 4.434): 5.040 -4.825
5 ( 5.174, 4.483, 4.146): 5.232 -5.058
6 ( 4.100, 4.931, 4.036): 5.126 -4.984
7 ( 3.184, 3.081, 4.395): 5.198 -5.018
8 ( 2.974, 5.396, 3.771): 6.169 -5.857
9 ( 3.296, 1.904, 4.611): 4.949 -4.602
10 ( 6.244, 3.963, 4.203): 4.981 -4.593
11 ( 5.387, 2.130, 4.531): 4.924 -4.592
12 ( 2.849, 6.175, 3.566): 6.086 -5.585
13 ( 3.126, 4.196, 4.050): 5.174 -5.041
14 ( 4.290, 2.606, 4.485): 5.119 -4.915
15 ( 2.589, 5.591, 3.329): 6.022 -5.504
16 ( 4.551, 4.727, 3.796): 3.452 -2.966
17 ( 3.159, 3.371, 3.974): 3.463 -2.977
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.299, 5.683, 3.579): 6.265 -5.756
1 ( 5.073, 5.669, 3.925): 4.871 -4.633
2 ( 2.102, 3.544, 4.136): 4.914 -4.649
3 ( 5.254, 3.304, 4.313): 5.170 -4.980
4 ( 4.270, 2.602, 4.460): 5.143 -4.943
5 ( 3.196, 3.075, 4.428): 5.155 -4.968
6 ( 3.132, 4.190, 4.012): 5.199 -5.070
7 ( 4.100, 4.923, 3.953): 5.196 -5.066
8 ( 2.951, 5.345, 3.454): 5.518 -5.062
9 ( 6.239, 3.965, 4.227): 4.969 -4.577
10 ( 5.167, 4.482, 4.246): 5.108 -4.915
11 ( 5.397, 2.113, 4.507): 4.945 -4.618
12 ( 2.841, 6.181, 3.544): 6.088 -5.595
13 ( 3.298, 1.910, 4.623): 4.944 -4.597
14 ( 5.131, 4.282, 3.873): 3.467 -3.004
15 ( 2.884, 5.461, 3.972): 5.516 -5.047
16 ( 3.426, 2.930, 4.076): 3.451 -2.982
--------------------------------------------------
Total SIC energy : 11.43335
Stabilizing potential: 0.00000
Center of Charge: [ 4.20722331 4.34528636 4.1160267 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.186972 electrons
Local Magnetic Moments:
0 -0.087589164791
1 0.36314132241
2 -0.0595686646127
3 0.142672389265
4 0.113977325503
5 0.17102888048
6 0.0018095040097
7 -0.0102197266463
8 0.00114852828626
9 -0.00475581987057
10 -0.00553215572753
11 -0.00244304072942
12 0.376330622424
Forces in eV/Ang:
0 C 0.02203 -0.01201 -0.02099
1 C 0.08382 0.00807 0.07291
2 C -0.07408 0.04660 -0.07475
3 C -0.17499 -0.01154 -0.02733
4 C -0.09171 0.01625 0.13188
5 C -0.01606 -0.08591 0.18491
6 H -0.04106 -0.07126 -0.02087
7 H -0.00612 -0.05342 0.06247
8 H -0.14446 0.03328 0.10939
9 H -0.08906 -0.01051 -0.15292
10 H 0.05315 0.00789 -0.07636
11 H -0.04576 -0.09886 -0.03679
12 O 0.20520 0.07725 -0.31680
Positions:
0 C 3.5926 2.5175 4.4409
1 C 4.9797 2.6799 4.4060
2 C 5.5713 3.9250 4.1939
3 C 4.8114 5.0157 3.9581
4 C 3.4320 4.7968 3.8609
5 C 2.8099 3.5577 4.1120
6 H 3.1584 1.5872 4.7263
7 H 5.6238 1.8455 4.5895
8 H 6.6292 4.0074 4.1950
9 H 5.2371 5.9981 3.8626
10 H 1.7423 3.5099 4.1221
11 H 3.0234 6.5913 3.4688
12 O 2.6120 5.7218 3.5679
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | O C CC H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 05:28:21 +1.09 -58.763308 0 14 +1.0000
iter: 2 05:28:33 -0.16 -1.22 -63.932197 0 5 +1.0000
iter: 3 05:28:46 -1.06 -1.17 -64.717232 0 7 +1.0000
iter: 4 05:29:14 -0.01 -1.10 -61.498331 0 9 +1.0000
iter: 5 05:29:27 -0.61 -1.90 -62.331561 0 7 +1.0000
iter: 6 05:29:39 -0.96 -1.84 -62.617793 0 6 +1.0000
iter: 7 05:30:00 -1.61 -1.57 -62.634675 0 5 +1.0000
iter: 8 05:30:20 -2.19 -1.63 -62.638501 0 7 +1.0000
iter: 9 05:30:48 -1.54 -1.66 -62.461657 0 7 +1.0000
iter: 10 05:31:01 -1.84 -2.01 -62.457240 0 6 +1.0000
iter: 11 05:31:13 -1.82 -2.29 -62.456808 0 6 +1.0000
iter: 12 05:31:26 -2.31 -2.22 -62.465988 0 6 +1.0000
iter: 13 05:31:38 -2.59 -2.44 -62.465417 0 6 +1.0000
iter: 14 05:31:58 -3.04 -2.69 -62.466895 0 5 +1.0000
iter: 15 05:32:18 -3.39 -2.80 -62.467706 0 5 +1.0000
iter: 16 05:32:38 -3.05 -2.70 -62.468365 0 6 +1.0000
iter: 17 05:32:50 -3.09 -2.69 -62.466680 0 5 +1.0000
iter: 18 05:33:02 -3.78 -2.91 -62.467394 0 5 +1.0000
iter: 19 05:33:37 -3.31 -2.89 -62.466392 0 5 +1.0000
iter: 20 05:33:49 -4.02 -3.13 -62.466826 0 5 +1.0000
iter: 21 05:34:09 -4.64 -3.21 -62.466853 0 3 +1.0000
iter: 22 05:34:37 -4.86 -3.26 -62.466923 0 3 +1.0000
iter: 23 05:35:05 -4.98 -3.32 -62.466836 0 3 +1.0000
iter: 24 05:35:18 -5.01 -3.35 -62.466870 0 3 +1.0000
iter: 25 05:35:50 -4.21 -3.34 -62.466901 0 4 +1.0000
iter: 26 05:36:02 -4.77 -3.34 -62.466851 0 4 +1.0000
iter: 27 05:36:15 -4.90 -3.53 -62.466839 0 4 +1.0000
iter: 28 05:36:51 -5.28 -3.72 -62.466862 0 3 +1.0000
iter: 29 05:37:11 -5.65 -3.80 -62.466805 0 2 +1.0000
iter: 30 05:37:23 -6.14 -3.80 -62.466863 0 2 +1.0000
iter: 31 05:37:47 -6.33 -3.81 -62.466872 0 2 +1.0000
iter: 32 05:37:59 -6.65 -3.82 -62.466856 0 2 +1.0000
iter: 33 05:38:11 -6.04 -3.86 -62.466867 0 3 +1.0000
iter: 34 05:38:24 -5.47 -3.91 -62.466822 0 3 +1.0000
iter: 35 05:38:35 -5.66 -3.83 -62.466831 0 3 +1.0000
iter: 36 05:38:40 -6.00 -4.03 -62.466913 0 2 +1.0000
iter: 37 05:38:51 -6.37 -4.20 -62.466926 0 2 +1.0000
iter: 38 05:39:03 -6.90 -4.22 -62.466886 0 1 +1.0000
iter: 39 05:39:07 -6.68 -4.23 -62.466802 0 2 +1.0000
iter: 40 05:39:11 -7.22 -4.22 -62.466870 0 2 +1.0000
iter: 41 05:39:16 -7.51 -4.21 -62.466976 0 1 +1.0000
------------------------------------
Converged After 41 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.060380
Potential: -86.630190
External: +0.000000
XC: -60.300093
Entropy (-ST): -0.000000
Local: +1.402927
-------------------------
Free Energy: -62.466976
Zero Kelvin: -62.466976
Fermi Level: -11.77790
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.69187 1.00000 -37.10766 1.00000
1 -30.62425 1.00000 -30.43768 1.00000
2 -27.86098 1.00000 -27.73435 1.00000
3 -27.40743 1.00000 -27.14540 1.00000
4 -24.86692 1.00000 -24.68145 1.00000
5 -23.82800 1.00000 -23.65830 1.00000
6 -22.39228 1.00000 -22.25970 1.00000
7 -20.82893 1.00000 -20.71448 1.00000
8 -20.33684 1.00000 -20.20587 1.00000
9 -19.50911 1.00000 -18.89288 1.00000
10 -18.92569 1.00000 -18.86186 1.00000
11 -18.76524 1.00000 -18.71508 1.00000
12 -18.04993 1.00000 -17.98011 1.00000
13 -17.06278 1.00000 -16.95130 1.00000
14 -16.46385 1.00000 -16.39128 1.00000
15 -16.16630 1.00000 -15.51917 1.00000
16 -13.57019 1.00000 -13.55506 1.00000
17 -13.00690 1.00000 -10.54891 0.00000
18 -6.66267 0.00000 -6.27408 0.00000
19 -6.51288 0.00000 -6.05113 0.00000
20 -3.30177 0.00000 -3.18032 0.00000
21 -2.79386 0.00000 -2.48078 0.00000
22 -2.51267 0.00000 -2.39898 0.00000
23 -2.18380 0.00000 -2.09320 0.00000
24 -1.57482 0.00000 -1.41172 0.00000
25 -1.28877 0.00000 -1.20636 0.00000
26 -1.18216 0.00000 -1.02892 0.00000
27 -0.34889 0.00000 -0.26025 0.00000
28 -0.28817 0.00000 -0.21691 0.00000
29 -0.05936 0.00000 0.07419 0.00000
30 0.06425 0.00000 0.18980 0.00000
31 0.41923 0.00000 0.51502 0.00000
32 0.71545 0.00000 0.79906 0.00000
33 0.76864 0.00000 0.89209 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.409, 5.703, 3.794): 6.161 -5.629
1 ( 2.119, 3.541, 4.134): 4.895 -4.629
2 ( 5.070, 5.667, 3.903): 4.863 -4.623
3 ( 4.963, 2.978, 4.087): 3.560 -3.052
4 ( 5.243, 3.319, 4.433): 5.034 -4.818
5 ( 5.179, 4.490, 4.131): 5.231 -5.056
6 ( 4.101, 4.932, 4.005): 5.127 -4.985
7 ( 3.194, 3.085, 4.382): 5.193 -5.013
8 ( 2.983, 5.389, 3.711): 6.171 -5.859
9 ( 3.310, 1.909, 4.621): 4.944 -4.599
10 ( 6.253, 3.977, 4.194): 4.979 -4.587
11 ( 5.396, 2.143, 4.546): 4.926 -4.596
12 ( 2.848, 6.172, 3.527): 6.082 -5.582
13 ( 3.129, 4.194, 4.020): 5.171 -5.038
14 ( 4.300, 2.616, 4.484): 5.119 -4.916
15 ( 2.565, 5.595, 3.294): 6.048 -5.526
16 ( 4.550, 4.726, 3.781): 3.446 -2.956
17 ( 3.170, 3.362, 3.953): 3.467 -2.981
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.301, 5.677, 3.536): 6.263 -5.753
1 ( 5.073, 5.672, 3.891): 4.872 -4.633
2 ( 2.110, 3.533, 4.114): 4.915 -4.653
3 ( 5.265, 3.315, 4.311): 5.167 -4.975
4 ( 4.280, 2.610, 4.458): 5.144 -4.945
5 ( 3.207, 3.080, 4.419): 5.142 -4.954
6 ( 3.136, 4.186, 3.979): 5.196 -5.067
7 ( 4.102, 4.923, 3.924): 5.193 -5.063
8 ( 2.956, 5.341, 3.420): 5.559 -5.114
9 ( 6.248, 3.980, 4.217): 4.966 -4.570
10 ( 5.171, 4.490, 4.237): 5.090 -4.893
11 ( 5.405, 2.126, 4.523): 4.946 -4.620
12 ( 2.840, 6.178, 3.509): 6.083 -5.589
13 ( 3.313, 1.915, 4.632): 4.939 -4.593
14 ( 5.139, 4.287, 3.850): 3.488 -3.028
15 ( 2.881, 5.459, 3.937): 5.475 -4.996
16 ( 3.435, 2.926, 4.059): 3.465 -2.998
--------------------------------------------------
Total SIC energy : 11.42908
Stabilizing potential: 0.00000
Center of Charge: [ 4.21646686 4.35266804 4.10466272]
Total Magnetic Moment: 1.000000
Spin contamination: 0.187281 electrons
Local Magnetic Moments:
0 -0.0870867848695
1 0.362726128317
2 -0.0595398286983
3 0.141209412231
4 0.114791628842
5 0.170658559123
6 0.00183855490983
7 -0.0101173653995
8 0.00117686194967
9 -0.00463546586243
10 -0.00548341220953
11 -0.00220818894662
12 0.376669900614
Forces in eV/Ang:
0 C 0.03627 0.01441 -0.00338
1 C 0.13664 -0.01474 0.14664
2 C -0.13091 0.02559 -0.11819
3 C -0.18564 0.00231 -0.03929
4 C -0.02642 -0.04924 0.14365
5 C 0.00538 -0.10854 0.18733
6 H -0.03034 0.00798 -0.05083
7 H 0.02587 -0.06023 0.04491
8 H -0.22717 0.01708 0.13878
9 H -0.07994 0.00834 -0.16926
10 H 0.00683 0.04888 -0.10566
11 H -0.06692 -0.17786 -0.08815
12 O 0.31330 0.14138 -0.33349
Positions:
0 C 3.6021 2.5207 4.4373
1 C 4.9877 2.6905 4.4068
2 C 5.5803 3.9348 4.1874
3 C 4.8130 5.0176 3.9350
4 C 3.4331 4.7954 3.8289
5 C 2.8171 3.5539 4.0899
6 H 3.1731 1.5909 4.7409
7 H 5.6292 1.8595 4.6140
8 H 6.6392 4.0244 4.1834
9 H 5.2357 5.9992 3.8267
10 H 1.7509 3.4931 4.1061
11 H 3.0210 6.5925 3.4474
12 O 2.6123 5.7174 3.5281
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | O C CC H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 05:39:52 +1.07 -58.996221 0 14 +1.0000
iter: 2 05:40:05 -0.18 -1.24 -63.842601 0 5 +1.0000
iter: 3 05:40:17 -1.07 -1.20 -64.579331 0 7 +1.0000
iter: 4 05:40:37 -0.03 -1.12 -61.553032 0 9 +1.0000
iter: 5 05:40:50 -0.64 -1.95 -62.358063 0 7 +1.0000
iter: 6 05:41:02 -1.03 -1.84 -62.610609 0 6 +1.0000
iter: 7 05:41:22 -1.67 -1.60 -62.597278 0 6 +1.0000
iter: 8 05:41:42 -2.22 -1.68 -62.585755 0 7 +1.0000
iter: 9 05:42:09 -1.80 -1.74 -62.482654 0 6 +1.0000
iter: 10 05:42:21 -2.07 -2.03 -62.473262 0 5 +1.0000
iter: 11 05:42:33 -1.60 -2.26 -62.461138 0 6 +1.0000
iter: 12 05:42:46 -2.07 -2.13 -62.468087 0 6 +1.0000
iter: 13 05:42:58 -2.73 -2.70 -62.472647 0 4 +1.0000
iter: 14 05:43:10 -3.41 -2.71 -62.474237 0 5 +1.0000
iter: 15 05:43:37 -3.16 -2.60 -62.478127 0 6 +1.0000
iter: 16 05:43:49 -3.44 -2.36 -62.475547 0 5 +1.0000
iter: 17 05:44:02 -3.88 -2.49 -62.475930 0 5 +1.0000
iter: 18 05:44:28 -3.19 -2.47 -62.472321 0 5 +1.0000
iter: 19 05:44:41 -3.12 -2.79 -62.471879 0 5 +1.0000
iter: 20 05:44:53 -3.61 -3.07 -62.472658 0 4 +1.0000
iter: 21 05:45:21 -4.31 -3.13 -62.472745 0 4 +1.0000
iter: 22 05:45:57 -4.98 -3.17 -62.472791 0 3 +1.0000
iter: 23 05:46:20 -4.45 -3.19 -62.472747 0 4 +1.0000
iter: 24 05:46:32 -4.79 -3.19 -62.472782 0 4 +1.0000
iter: 25 05:47:00 -5.37 -3.30 -62.472796 0 3 +1.0000
iter: 26 05:47:32 -4.54 -3.33 -62.472773 0 4 +1.0000
iter: 27 05:47:44 -4.50 -3.28 -62.472773 0 4 +1.0000
iter: 28 05:47:56 -5.20 -3.69 -62.472789 0 3 +1.0000
iter: 29 05:48:24 -5.91 -3.75 -62.472751 0 2 +1.0000
iter: 30 05:48:37 -6.51 -3.74 -62.472739 0 2 +1.0000
iter: 31 05:48:48 -5.08 -3.75 -62.472696 0 3 +1.0000
iter: 32 05:49:00 -5.81 -3.95 -62.472816 0 3 +1.0000
iter: 33 05:49:05 -6.12 -4.05 -62.472898 0 2 +1.0000
iter: 34 05:49:09 -6.39 -4.11 -62.472787 0 2 +1.0000
iter: 35 05:49:13 -6.66 -4.22 -62.472714 0 2 +1.0000
iter: 36 05:49:17 -7.26 -4.28 -62.472893 0 1 +1.0000
iter: 37 05:49:22 -7.13 -4.28 -62.472632 0 1 +1.0000
iter: 38 05:49:26 -7.29 -4.25 -62.472742 0 2 +1.0000
iter: 39 05:49:30 -6.24 -4.36 -62.472844 0 2 +1.0000
iter: 40 05:49:35 -6.75 -4.45 -62.472706 0 2 +1.0000
iter: 41 05:49:39 -7.46 -4.48 -62.472880 0 1 +1.0000
------------------------------------
Converged After 41 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +82.413026
Potential: -86.133676
External: +0.000000
XC: -60.165923
Entropy (-ST): -0.000000
Local: +1.413693
-------------------------
Free Energy: -62.472880
Zero Kelvin: -62.472880
Fermi Level: -11.77514
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.68026 1.00000 -37.09131 1.00000
1 -30.61125 1.00000 -30.41874 1.00000
2 -27.84867 1.00000 -27.71402 1.00000
3 -27.39761 1.00000 -27.13338 1.00000
4 -24.84962 1.00000 -24.65867 1.00000
5 -23.82797 1.00000 -23.65477 1.00000
6 -22.39167 1.00000 -22.25360 1.00000
7 -20.82342 1.00000 -20.70405 1.00000
8 -20.33169 1.00000 -20.19796 1.00000
9 -19.50376 1.00000 -18.87755 1.00000
10 -18.91191 1.00000 -18.85550 1.00000
11 -18.77004 1.00000 -18.71986 1.00000
12 -18.04018 1.00000 -17.96603 1.00000
13 -17.03784 1.00000 -16.92379 1.00000
14 -16.46925 1.00000 -16.39493 1.00000
15 -16.16209 1.00000 -15.52851 1.00000
16 -13.55527 1.00000 -13.57054 1.00000
17 -13.00361 1.00000 -10.54667 0.00000
18 -6.66886 0.00000 -6.27699 0.00000
19 -6.51457 0.00000 -6.05530 0.00000
20 -3.29846 0.00000 -3.17773 0.00000
21 -2.79901 0.00000 -2.47583 0.00000
22 -2.53128 0.00000 -2.42722 0.00000
23 -2.18202 0.00000 -2.09097 0.00000
24 -1.57999 0.00000 -1.42144 0.00000
25 -1.29158 0.00000 -1.20736 0.00000
26 -1.18794 0.00000 -1.03369 0.00000
27 -0.33956 0.00000 -0.24680 0.00000
28 -0.28130 0.00000 -0.21013 0.00000
29 -0.05985 0.00000 0.06820 0.00000
30 0.05978 0.00000 0.18941 0.00000
31 0.40665 0.00000 0.50387 0.00000
32 0.70742 0.00000 0.78385 0.00000
33 0.76094 0.00000 0.89017 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.419, 5.695, 3.759): 6.139 -5.607
1 ( 2.126, 3.530, 4.114): 4.898 -4.634
2 ( 5.069, 5.669, 3.872): 4.865 -4.624
3 ( 4.973, 2.986, 4.082): 3.563 -3.056
4 ( 5.251, 3.330, 4.431): 5.029 -4.812
5 ( 5.184, 4.496, 4.114): 5.231 -5.055
6 ( 4.101, 4.932, 3.973): 5.128 -4.988
7 ( 3.203, 3.087, 4.368): 5.190 -5.011
8 ( 2.984, 5.382, 3.666): 6.174 -5.865
9 ( 3.323, 1.913, 4.629): 4.938 -4.594
10 ( 6.261, 3.991, 4.185): 4.976 -4.580
11 ( 5.403, 2.155, 4.559): 4.926 -4.599
12 ( 2.847, 6.170, 3.496): 6.078 -5.577
13 ( 3.132, 4.192, 3.991): 5.169 -5.036
14 ( 4.308, 2.624, 4.483): 5.121 -4.919
15 ( 2.554, 5.597, 3.254): 6.068 -5.547
16 ( 4.551, 4.727, 3.766): 3.436 -2.942
17 ( 3.180, 3.356, 3.937): 3.464 -2.978
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.302, 5.672, 3.495): 6.262 -5.751
1 ( 5.073, 5.674, 3.860): 4.874 -4.635
2 ( 2.117, 3.521, 4.094): 4.917 -4.657
3 ( 5.275, 3.324, 4.308): 5.164 -4.972
4 ( 4.289, 2.618, 4.455): 5.146 -4.948
5 ( 3.216, 3.085, 4.409): 5.130 -4.942
6 ( 3.139, 4.183, 3.949): 5.192 -5.063
7 ( 4.103, 4.924, 3.898): 5.189 -5.059
8 ( 2.958, 5.338, 3.383): 5.561 -5.115
9 ( 6.256, 3.994, 4.208): 4.962 -4.562
10 ( 5.174, 4.498, 4.230): 5.070 -4.870
11 ( 5.413, 2.139, 4.539): 4.945 -4.621
12 ( 2.839, 6.175, 3.476): 6.078 -5.583
13 ( 3.325, 1.919, 4.640): 4.932 -4.588
14 ( 5.147, 4.291, 3.830): 3.508 -3.051
15 ( 2.879, 5.455, 3.900): 5.473 -4.994
16 ( 3.443, 2.922, 4.044): 3.476 -3.012
--------------------------------------------------
Total SIC energy : 11.42856
Stabilizing potential: 0.00000
Center of Charge: [ 4.22453371 4.35950973 4.09403244]
Total Magnetic Moment: 1.000000
Spin contamination: 0.187582 electrons
Local Magnetic Moments:
0 -0.0865047971424
1 0.362537309943
2 -0.0597259751221
3 0.140323719519
4 0.115090010637
5 0.16985468715
6 0.001885683969
7 -0.0100399748199
8 0.0011722846407
9 -0.00463783665521
10 -0.0054300991131
11 -0.00216937066276
12 0.377644357657
Forces in eV/Ang:
0 C 0.01522 0.04327 0.02527
1 C 0.21999 -0.06239 0.22537
2 C -0.19893 0.04922 -0.17016
3 C -0.19815 0.00319 -0.05586
4 C 0.02310 -0.13459 0.21823
5 C 0.01268 -0.14456 0.20342
6 H -0.02110 0.09751 -0.09072
7 H 0.04765 -0.04891 0.02338
8 H -0.32339 -0.00527 0.17017
9 H -0.07606 0.03857 -0.15805
10 H -0.04523 0.09434 -0.14486
11 H -0.10767 -0.27675 -0.11363
12 O 0.31459 0.19653 -0.14337
Positions:
0 C 3.5993 2.5209 4.4382
1 C 4.9867 2.6846 4.4108
2 C 5.5699 3.9313 4.1857
3 C 4.8085 5.0141 3.9396
4 C 3.4334 4.7935 3.8373
5 C 2.8168 3.5544 4.0991
6 H 3.1696 1.5942 4.7318
7 H 5.6281 1.8548 4.6109
8 H 6.6273 4.0190 4.1904
9 H 5.2340 5.9966 3.8327
10 H 1.7470 3.4967 4.1105
11 H 3.0195 6.5919 3.4480
12 O 2.6167 5.7221 3.5350
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | O C CC H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 05:49:59 -0.06 -62.211688 0 13 +1.0000
iter: 2 05:50:12 -1.32 -1.77 -62.578265 0 4 +1.0000
iter: 3 05:50:24 -2.12 -1.73 -62.639946 0 5 +1.0000
iter: 4 05:50:45 -1.13 -1.65 -62.404267 0 7 +1.0000
iter: 5 05:50:57 -1.80 -2.46 -62.474677 0 5 +1.0000
iter: 6 05:51:09 -2.05 -2.35 -62.498072 0 5 +1.0000
iter: 7 05:51:22 -2.26 -2.06 -62.480758 0 5 +1.0000
iter: 8 05:51:34 -2.93 -2.34 -62.485627 0 6 +1.0000
iter: 9 05:51:46 -3.55 -2.36 -62.488212 0 4 +1.0000
iter: 10 05:51:59 -2.67 -2.31 -62.478796 0 5 +1.0000
iter: 11 05:52:11 -2.68 -2.70 -62.480470 0 5 +1.0000
iter: 12 05:52:23 -2.74 -2.52 -62.480515 0 6 +1.0000
iter: 13 05:52:36 -3.23 -2.78 -62.481159 0 4 +1.0000
iter: 14 05:52:48 -3.65 -2.87 -62.481542 0 4 +1.0000
iter: 15 05:53:00 -3.98 -2.81 -62.481694 0 3 +1.0000
iter: 16 05:53:12 -3.15 -2.77 -62.479916 0 6 +1.0000
iter: 17 05:53:25 -3.87 -3.12 -62.480577 0 4 +1.0000
iter: 18 05:53:37 -4.23 -3.16 -62.480659 0 4 +1.0000
iter: 19 05:53:49 -4.52 -3.21 -62.480685 0 4 +1.0000
iter: 20 05:54:01 -4.79 -3.15 -62.480749 0 4 +1.0000
iter: 21 05:54:14 -3.30 -3.08 -62.480663 0 5 +1.0000
iter: 22 05:54:26 -3.33 -2.99 -62.480360 0 5 +1.0000
iter: 23 05:54:38 -4.21 -3.56 -62.480705 0 3 +1.0000
iter: 24 05:54:50 -4.82 -3.53 -62.480672 0 4 +1.0000
iter: 25 05:55:03 -5.48 -3.83 -62.480681 0 2 +1.0000
iter: 26 05:55:38 -4.67 -3.81 -62.480722 0 3 +1.0000
iter: 27 05:55:51 -5.20 -3.56 -62.480652 0 3 +1.0000
iter: 28 05:56:02 -5.21 -3.70 -62.480638 0 3 +1.0000
iter: 29 05:56:15 -5.69 -3.88 -62.480662 0 2 +1.0000
iter: 30 05:56:19 -5.47 -3.92 -62.480648 0 3 +1.0000
iter: 31 05:56:31 -5.99 -3.88 -62.480685 0 3 +1.0000
iter: 32 05:56:35 -6.31 -3.92 -62.480706 0 2 +1.0000
iter: 33 05:56:40 -7.05 -3.95 -62.480631 0 1 +1.0000
iter: 34 05:56:44 -7.18 -3.95 -62.480681 0 2 +1.0000
iter: 35 05:56:48 -5.83 -3.96 -62.480703 0 3 +1.0000
iter: 36 05:56:53 -5.50 -4.07 -62.480652 0 3 +1.0000
iter: 37 05:56:57 -6.17 -3.93 -62.480703 0 2 +1.0000
iter: 38 05:57:01 -5.64 -4.00 -62.480693 0 3 +1.0000
iter: 39 05:57:14 -5.62 -4.17 -62.480650 0 3 +1.0000
iter: 40 05:57:18 -5.37 -4.04 -62.480658 0 3 +1.0000
iter: 41 05:57:30 -4.91 -3.85 -62.480723 0 3 +1.0000
iter: 42 05:57:42 -5.78 -4.42 -62.480666 0 2 +1.0000
iter: 43 05:57:54 -6.13 -4.46 -62.480663 0 3 +1.0000
iter: 44 05:57:58 -6.66 -4.60 -62.480715 0 2 +1.0000
iter: 45 05:58:02 -6.27 -4.79 -62.480719 0 2 +1.0000
iter: 46 05:58:07 -6.25 -4.42 -62.480619 0 2 +1.0000
iter: 47 05:58:11 -6.90 -4.85 -62.480662 0 1 +1.0000
iter: 48 05:58:15 -7.32 -4.82 -62.480785 0 1 +1.0000
iter: 49 05:58:20 -6.97 -4.94 -62.480679 0 2 +1.0000
iter: 50 05:58:24 -7.21 -4.81 -62.480694 0 2 +1.0000
iter: 51 05:58:28 -7.72 -5.27 -62.480714 0 1 +1.0000
------------------------------------
Converged After 51 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.826092
Potential: -87.223684
External: +0.000000
XC: -60.495821
Entropy (-ST): -0.000000
Local: +1.412700
-------------------------
Free Energy: -62.480714
Zero Kelvin: -62.480714
Fermi Level: -11.79587
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.66376 1.00000 -37.07687 1.00000
1 -30.66189 1.00000 -30.46943 1.00000
2 -27.87711 1.00000 -27.74326 1.00000
3 -27.44139 1.00000 -27.17679 1.00000
4 -24.88612 1.00000 -24.68955 1.00000
5 -23.84956 1.00000 -23.67943 1.00000
6 -22.43054 1.00000 -22.29259 1.00000
7 -20.84098 1.00000 -20.71983 1.00000
8 -20.34720 1.00000 -20.21577 1.00000
9 -19.49195 1.00000 -18.89233 1.00000
10 -18.93936 1.00000 -18.85458 1.00000
11 -18.76019 1.00000 -18.71087 1.00000
12 -18.03206 1.00000 -17.95912 1.00000
13 -17.09931 1.00000 -16.98593 1.00000
14 -16.45388 1.00000 -16.37690 1.00000
15 -16.18947 1.00000 -15.55580 1.00000
16 -13.58176 1.00000 -13.59977 1.00000
17 -13.02567 1.00000 -10.56607 0.00000
18 -6.67694 0.00000 -6.25911 0.00000
19 -6.49622 0.00000 -6.06273 0.00000
20 -3.28920 0.00000 -3.16790 0.00000
21 -2.78319 0.00000 -2.47414 0.00000
22 -2.50110 0.00000 -2.38675 0.00000
23 -2.18080 0.00000 -2.08901 0.00000
24 -1.57933 0.00000 -1.41757 0.00000
25 -1.29529 0.00000 -1.21149 0.00000
26 -1.17801 0.00000 -1.02279 0.00000
27 -0.33359 0.00000 -0.24333 0.00000
28 -0.28432 0.00000 -0.21606 0.00000
29 -0.06258 0.00000 0.06654 0.00000
30 0.05968 0.00000 0.19159 0.00000
31 0.40489 0.00000 0.50052 0.00000
32 0.71087 0.00000 0.79186 0.00000
33 0.77026 0.00000 0.89573 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.423, 5.701, 3.767): 6.139 -5.608
1 ( 2.125, 3.532, 4.121): 4.890 -4.625
2 ( 5.067, 5.665, 3.877): 4.861 -4.621
3 ( 4.971, 2.984, 4.087): 3.560 -3.052
4 ( 5.246, 3.326, 4.432): 5.034 -4.817
5 ( 5.176, 4.492, 4.115): 5.242 -5.068
6 ( 4.100, 4.929, 3.979): 5.141 -5.001
7 ( 3.202, 3.088, 4.375): 5.195 -5.015
8 ( 2.987, 5.384, 3.672): 6.167 -5.857
9 ( 3.319, 1.914, 4.624): 4.950 -4.607
10 ( 6.252, 3.987, 4.188): 4.979 -4.587
11 ( 5.402, 2.151, 4.559): 4.932 -4.604
12 ( 2.851, 6.173, 3.501): 6.095 -5.595
13 ( 3.132, 4.192, 4.001): 5.172 -5.039
14 ( 4.306, 2.620, 4.485): 5.119 -4.916
15 ( 2.556, 5.602, 3.261): 6.068 -5.547
16 ( 4.544, 4.723, 3.772): 3.439 -2.945
17 ( 3.180, 3.353, 3.943): 3.471 -2.985
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.305, 5.678, 3.504): 6.262 -5.752
1 ( 5.070, 5.670, 3.866): 4.870 -4.631
2 ( 2.116, 3.523, 4.101): 4.909 -4.648
3 ( 5.269, 3.320, 4.309): 5.167 -4.975
4 ( 4.287, 2.613, 4.458): 5.144 -4.945
5 ( 3.215, 3.084, 4.414): 5.139 -4.951
6 ( 3.138, 4.184, 3.959): 5.196 -5.067
7 ( 4.102, 4.921, 3.904): 5.201 -5.071
8 ( 2.960, 5.340, 3.389): 5.552 -5.104
9 ( 6.247, 3.990, 4.211): 4.966 -4.570
10 ( 5.167, 4.494, 4.232): 5.079 -4.879
11 ( 5.412, 2.134, 4.539): 4.951 -4.627
12 ( 2.843, 6.178, 3.480): 6.095 -5.602
13 ( 3.321, 1.920, 4.635): 4.944 -4.601
14 ( 5.138, 4.291, 3.828): 3.517 -3.062
15 ( 2.884, 5.459, 3.906): 5.471 -4.991
16 ( 3.439, 2.925, 4.049): 3.478 -3.014
--------------------------------------------------
Total SIC energy : 11.41077
Stabilizing potential: 0.00000
Center of Charge: [ 4.22137918 4.35102934 4.09674613]
Total Magnetic Moment: 1.000000
Spin contamination: 0.185136 electrons
Local Magnetic Moments:
0 -0.085403407572
1 0.363516663358
2 -0.0581925957818
3 0.137425389384
4 0.115979149152
5 0.168207556656
6 0.00176926811443
7 -0.0101168594731
8 0.00107458666609
9 -0.00457264636019
10 -0.00545269500745
11 -0.00215233602189
12 0.377917926885
Forces in eV/Ang:
0 C 0.20096 -0.02020 0.04594
1 C -0.00229 0.06915 0.10503
2 C 0.04668 -0.13032 -0.04082
3 C -0.12364 0.20802 -0.09280
4 C -0.18501 0.13368 0.13560
5 C -0.25619 -0.01700 0.12513
6 H -0.10704 -0.08908 -0.01921
7 H 0.09945 -0.10500 0.05341
8 H -0.21906 0.02572 0.13483
9 H -0.09659 -0.02797 -0.14774
10 H 0.10017 0.08132 -0.12526
11 H 0.08913 -0.00253 -0.12227
12 O 0.15839 -0.28700 -0.12181
Positions:
0 C 3.6045 2.5201 4.4381
1 C 4.9907 2.6853 4.4145
2 C 5.5661 3.9322 4.1795
3 C 4.8036 5.0155 3.9292
4 C 3.4308 4.7936 3.8314
5 C 2.8186 3.5520 4.0992
6 H 3.1727 1.5942 4.7323
7 H 5.6330 1.8564 4.6212
8 H 6.6196 4.0233 4.1924
9 H 5.2294 5.9951 3.8178
10 H 1.7528 3.4943 4.1022
11 H 3.0209 6.5919 3.4362
12 O 2.6192 5.7221 3.5218
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | O C CC H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 05:59:10 +0.12 -62.105866 0 13 +1.0000
iter: 2 05:59:23 -1.20 -1.75 -62.623574 0 4 +1.0000
iter: 3 05:59:35 -2.00 -1.70 -62.708045 0 6 +1.0000
iter: 4 05:59:47 -0.94 -1.62 -62.387397 0 8 +1.0000
iter: 5 06:00:00 -1.70 -2.52 -62.484421 0 5 +1.0000
iter: 6 06:00:12 -2.17 -2.35 -62.503168 0 5 +1.0000
iter: 7 06:00:24 -2.56 -2.17 -62.494065 0 5 +1.0000
iter: 8 06:00:37 -3.09 -2.38 -62.494780 0 6 +1.0000
iter: 9 06:00:57 -3.68 -2.49 -62.495871 0 4 +1.0000
iter: 10 06:01:17 -3.01 -2.47 -62.490880 0 5 +1.0000
iter: 11 06:01:29 -3.23 -2.74 -62.491701 0 5 +1.0000
iter: 12 06:01:42 -2.89 -2.59 -62.490269 0 6 +1.0000
iter: 13 06:01:54 -3.47 -3.10 -62.490990 0 4 +1.0000
iter: 14 06:02:06 -3.97 -3.27 -62.491203 0 4 +1.0000
iter: 15 06:02:19 -4.22 -3.08 -62.491458 0 3 +1.0000
iter: 16 06:02:53 -4.46 -2.99 -62.491329 0 4 +1.0000
iter: 17 06:03:29 -4.97 -3.05 -62.491348 0 3 +1.0000
iter: 18 06:03:48 -5.10 -3.05 -62.491381 0 3 +1.0000
iter: 19 06:04:11 -4.60 -3.03 -62.491334 0 4 +1.0000
iter: 20 06:04:23 -4.17 -2.97 -62.491605 0 4 +1.0000
iter: 21 06:04:35 -4.02 -2.99 -62.491015 0 5 +1.0000
iter: 22 06:04:47 -4.75 -3.15 -62.491227 0 4 +1.0000
iter: 23 06:04:59 -4.28 -3.15 -62.491041 0 4 +1.0000
iter: 24 06:05:11 -4.39 -3.19 -62.491097 0 4 +1.0000
iter: 25 06:05:23 -4.67 -3.20 -62.491165 0 3 +1.0000
iter: 26 06:05:54 -4.24 -3.22 -62.491167 0 4 +1.0000
iter: 27 06:06:06 -4.35 -3.32 -62.491170 0 4 +1.0000
iter: 28 06:06:18 -4.12 -3.36 -62.490979 0 4 +1.0000
iter: 29 06:06:31 -4.87 -3.58 -62.491099 0 3 +1.0000
iter: 30 06:06:43 -4.89 -3.65 -62.491115 0 4 +1.0000
iter: 31 06:06:55 -4.66 -3.58 -62.491061 0 4 +1.0000
iter: 32 06:07:07 -4.89 -3.97 -62.491146 0 3 +1.0000
iter: 33 06:07:39 -5.25 -4.00 -62.491039 0 2 +1.0000
iter: 34 06:07:51 -5.71 -3.91 -62.491112 0 2 +1.0000
iter: 35 06:08:03 -6.11 -3.97 -62.491046 0 1 +1.0000
iter: 36 06:08:15 -6.03 -3.93 -62.491106 0 2 +1.0000
iter: 37 06:08:26 -5.68 -3.86 -62.491103 0 3 +1.0000
iter: 38 06:08:30 -5.84 -4.05 -62.491155 0 2 +1.0000
iter: 39 06:08:35 -6.24 -4.17 -62.491057 0 2 +1.0000
iter: 40 06:08:39 -6.27 -4.14 -62.491050 0 2 +1.0000
iter: 41 06:08:43 -6.14 -4.04 -62.491104 0 3 +1.0000
iter: 42 06:08:48 -5.90 -4.19 -62.491060 0 2 +1.0000
iter: 43 06:08:52 -6.34 -4.29 -62.491040 0 1 +1.0000
iter: 44 06:09:03 -6.46 -4.26 -62.491085 0 2 +1.0000
iter: 45 06:09:08 -6.33 -4.28 -62.491099 0 3 +1.0000
iter: 46 06:09:12 -6.79 -4.44 -62.491123 0 2 +1.0000
iter: 47 06:09:16 -7.22 -4.74 -62.491092 0 1 +1.0000
iter: 48 06:09:21 -7.29 -4.88 -62.491133 0 1 +1.0000
iter: 49 06:09:25 -7.26 -4.84 -62.491096 0 1 +1.0000
iter: 50 06:09:29 -7.46 -4.71 -62.491038 0 1 +1.0000
------------------------------------
Converged After 50 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.311287
Potential: -87.589545
External: +0.000000
XC: -60.628374
Entropy (-ST): -0.000000
Local: +1.415593
-------------------------
Free Energy: -62.491038
Zero Kelvin: -62.491038
Fermi Level: -11.80790
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.68459 1.00000 -37.09802 1.00000
1 -30.66606 1.00000 -30.47132 1.00000
2 -27.87247 1.00000 -27.73492 1.00000
3 -27.46222 1.00000 -27.19766 1.00000
4 -24.90419 1.00000 -24.70558 1.00000
5 -23.87056 1.00000 -23.69945 1.00000
6 -22.44370 1.00000 -22.30447 1.00000
7 -20.85741 1.00000 -20.73196 1.00000
8 -20.36894 1.00000 -20.23945 1.00000
9 -19.50855 1.00000 -18.90439 1.00000
10 -18.94816 1.00000 -18.86925 1.00000
11 -18.77104 1.00000 -18.72253 1.00000
12 -18.03897 1.00000 -17.96550 1.00000
13 -17.11153 1.00000 -16.99784 1.00000
14 -16.44736 1.00000 -16.37403 1.00000
15 -16.20189 1.00000 -15.56915 1.00000
16 -13.57704 1.00000 -13.60032 1.00000
17 -13.03772 1.00000 -10.57808 0.00000
18 -6.66861 0.00000 -6.26557 0.00000
19 -6.50231 0.00000 -6.05564 0.00000
20 -3.28911 0.00000 -3.16820 0.00000
21 -2.77969 0.00000 -2.46496 0.00000
22 -2.48940 0.00000 -2.38000 0.00000
23 -2.17842 0.00000 -2.08731 0.00000
24 -1.57938 0.00000 -1.41709 0.00000
25 -1.29987 0.00000 -1.21445 0.00000
26 -1.17646 0.00000 -1.02343 0.00000
27 -0.33959 0.00000 -0.24859 0.00000
28 -0.27694 0.00000 -0.21036 0.00000
29 -0.06194 0.00000 0.06704 0.00000
30 0.05720 0.00000 0.19007 0.00000
31 0.41124 0.00000 0.50738 0.00000
32 0.69913 0.00000 0.78282 0.00000
33 0.77998 0.00000 0.90081 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.426, 5.702, 3.753): 6.132 -5.600
1 ( 2.128, 3.529, 4.116): 4.899 -4.636
2 ( 5.062, 5.665, 3.864): 4.865 -4.626
3 ( 4.976, 2.986, 4.087): 3.560 -3.052
4 ( 5.245, 3.328, 4.431): 5.036 -4.821
5 ( 5.172, 4.492, 4.106): 5.238 -5.064
6 ( 4.096, 4.931, 3.970): 5.148 -5.009
7 ( 3.206, 3.088, 4.376): 5.191 -5.011
8 ( 2.987, 5.384, 3.662): 6.173 -5.863
9 ( 3.323, 1.913, 4.624): 4.949 -4.606
10 ( 6.247, 3.991, 4.186): 4.986 -4.598
11 ( 5.407, 2.153, 4.566): 4.930 -4.602
12 ( 2.853, 6.173, 3.489): 6.097 -5.598
13 ( 3.131, 4.191, 3.998): 5.168 -5.036
14 ( 4.310, 2.619, 4.486): 5.122 -4.919
15 ( 2.557, 5.601, 3.248): 6.072 -5.552
16 ( 4.537, 4.724, 3.765): 3.438 -2.944
17 ( 3.183, 3.349, 3.943): 3.472 -2.987
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.307, 5.678, 3.491): 6.262 -5.753
1 ( 5.066, 5.670, 3.853): 4.874 -4.636
2 ( 2.119, 3.520, 4.097): 4.919 -4.659
3 ( 5.269, 3.321, 4.307): 5.170 -4.978
4 ( 4.291, 2.612, 4.460): 5.147 -4.948
5 ( 3.219, 3.083, 4.413): 5.138 -4.951
6 ( 3.138, 4.183, 3.957): 5.193 -5.064
7 ( 4.098, 4.922, 3.896): 5.207 -5.077
8 ( 2.960, 5.339, 3.378): 5.545 -5.094
9 ( 6.242, 3.994, 4.208): 4.974 -4.581
10 ( 5.161, 4.495, 4.229): 5.063 -4.861
11 ( 5.417, 2.136, 4.547): 4.949 -4.624
12 ( 2.846, 6.177, 3.467): 6.097 -5.604
13 ( 3.325, 1.919, 4.635): 4.944 -4.601
14 ( 5.135, 4.292, 3.815): 3.531 -3.078
15 ( 2.885, 5.459, 3.895): 5.482 -5.006
16 ( 3.446, 2.922, 4.051): 3.475 -3.010
--------------------------------------------------
Total SIC energy : 11.39866
Stabilizing potential: 0.00000
Center of Charge: [ 4.21845802 4.35198279 4.09225485]
Total Magnetic Moment: 1.000000
Spin contamination: 0.185367 electrons
Local Magnetic Moments:
0 -0.0859530209305
1 0.362359617745
2 -0.057405136488
3 0.13662806311
4 0.115596637301
5 0.169942094352
6 0.00173666053565
7 -0.0101571260106
8 0.000979632590795
9 -0.00452144116084
10 -0.00544319547909
11 -0.00218872308814
12 0.378425937523
Forces in eV/Ang:
0 C 0.08004 -0.02685 0.07654
1 C -0.03760 0.04141 0.07384
2 C -0.06230 -0.00805 -0.00805
3 C 0.01230 0.02231 -0.03223
4 C -0.14246 0.06064 0.11955
5 C -0.09357 0.06858 0.06101
6 H -0.09184 -0.08516 -0.02176
7 H 0.08597 -0.06243 0.04829
8 H -0.05230 0.04681 0.10676
9 H -0.06942 0.04139 -0.15596
10 H -0.07572 0.04254 -0.09925
11 H 0.11954 0.00777 -0.13227
12 O -0.02745 -0.29020 -0.07087
Positions:
0 C 3.6135 2.5180 4.4359
1 C 4.9988 2.6901 4.4216
2 C 5.5603 3.9387 4.1663
3 C 4.7959 5.0171 3.9020
4 C 3.4249 4.7920 3.8119
5 C 2.8250 3.5468 4.0916
6 H 3.1783 1.5934 4.7362
7 H 5.6419 1.8637 4.6524
8 H 6.6115 4.0356 4.1949
9 H 5.2202 5.9950 3.7788
10 H 1.7624 3.4866 4.0827
11 H 3.0178 6.5888 3.4040
12 O 2.6165 5.7168 3.4846
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | O C CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 06:10:06 +1.00 -59.624529 0 14 +1.0000
iter: 2 06:10:18 -0.26 -1.31 -63.551741 0 5 +1.0000
iter: 3 06:10:31 -1.18 -1.26 -64.094998 0 6 +1.0000
iter: 4 06:10:51 -0.11 -1.19 -61.782535 0 9 +1.0000
iter: 5 06:11:04 -0.75 -2.06 -62.444893 0 7 +1.0000
iter: 6 06:11:16 -1.19 -1.85 -62.629318 0 6 +1.0000
iter: 7 06:11:35 -1.73 -1.67 -62.570753 0 6 +1.0000
iter: 8 06:11:56 -2.14 -1.80 -62.548444 0 7 +1.0000
iter: 9 06:12:23 -2.37 -1.95 -62.527949 0 5 +1.0000
iter: 10 06:12:35 -2.16 -2.09 -62.503816 0 6 +1.0000
iter: 11 06:12:47 -2.14 -2.33 -62.501934 0 6 +1.0000
iter: 12 06:13:00 -2.43 -2.42 -62.502981 0 7 +1.0000
iter: 13 06:13:12 -2.93 -2.91 -62.505395 0 5 +1.0000
iter: 14 06:13:39 -3.28 -2.84 -62.506998 0 5 +1.0000
iter: 15 06:13:51 -3.28 -2.68 -62.505864 0 5 +1.0000
iter: 16 06:14:03 -3.62 -2.87 -62.507025 0 5 +1.0000
iter: 17 06:14:16 -2.87 -2.72 -62.504702 0 5 +1.0000
iter: 18 06:14:28 -3.64 -2.90 -62.505664 0 4 +1.0000
iter: 19 06:14:40 -4.19 -2.97 -62.505806 0 2 +1.0000
iter: 20 06:14:53 -3.67 -2.96 -62.505570 0 4 +1.0000
iter: 21 06:15:05 -4.42 -3.20 -62.505670 0 4 +1.0000
iter: 22 06:15:33 -4.74 -3.24 -62.505608 0 4 +1.0000
iter: 23 06:15:53 -5.41 -3.29 -62.505676 0 2 +1.0000
iter: 24 06:16:16 -4.76 -3.29 -62.505692 0 4 +1.0000
iter: 25 06:16:29 -4.76 -3.26 -62.505599 0 4 +1.0000
iter: 26 06:16:51 -4.66 -3.34 -62.505552 0 3 +1.0000
iter: 27 06:17:14 -5.14 -3.33 -62.505655 0 2 +1.0000
iter: 28 06:17:26 -4.36 -3.36 -62.505685 0 4 +1.0000
iter: 29 06:17:39 -5.03 -3.35 -62.505695 0 4 +1.0000
iter: 30 06:17:58 -5.30 -3.36 -62.505654 0 3 +1.0000
iter: 31 06:18:09 -5.57 -3.39 -62.505645 0 3 +1.0000
iter: 32 06:18:14 -4.93 -3.46 -62.505623 0 4 +1.0000
iter: 33 06:18:26 -4.82 -3.58 -62.505573 0 3 +1.0000
iter: 34 06:18:46 -4.89 -3.61 -62.505659 0 3 +1.0000
iter: 35 06:19:10 -5.21 -3.64 -62.505662 0 3 +1.0000
iter: 36 06:19:34 -5.67 -3.77 -62.505644 0 3 +1.0000
iter: 37 06:19:46 -5.99 -3.79 -62.505628 0 2 +1.0000
iter: 38 06:19:58 -6.02 -3.80 -62.505630 0 3 +1.0000
iter: 39 06:20:02 -6.55 -3.84 -62.505598 0 2 +1.0000
iter: 40 06:20:14 -6.28 -3.82 -62.505647 0 3 +1.0000
iter: 41 06:20:18 -6.42 -3.88 -62.505660 0 2 +1.0000
iter: 42 06:20:30 -6.60 -3.88 -62.505642 0 2 +1.0000
iter: 43 06:20:35 -6.53 -3.88 -62.505642 0 2 +1.0000
iter: 44 06:20:39 -6.11 -3.93 -62.505639 0 3 +1.0000
iter: 45 06:20:50 -5.66 -3.95 -62.505624 0 3 +1.0000
iter: 46 06:20:55 -6.14 -4.01 -62.505614 0 3 +1.0000
iter: 47 06:20:59 -6.30 -4.07 -62.505676 0 2 +1.0000
iter: 48 06:21:03 -5.99 -4.01 -62.505595 0 3 +1.0000
iter: 49 06:21:08 -6.58 -4.11 -62.505627 0 2 +1.0000
iter: 50 06:21:12 -7.19 -4.11 -62.505664 0 1 +1.0000
iter: 51 06:21:16 -7.31 -4.11 -62.505650 0 2 +1.0000
iter: 52 06:21:21 -6.41 -4.13 -62.505605 0 2 +1.0000
iter: 53 06:21:25 -6.98 -4.14 -62.505646 0 2 +1.0000
iter: 54 06:21:29 -7.50 -4.18 -62.505679 0 1 +1.0000
------------------------------------
Converged After 54 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +84.278195
Potential: -87.559061
External: +0.000000
XC: -60.640911
Entropy (-ST): -0.000000
Local: +1.416097
-------------------------
Free Energy: -62.505679
Zero Kelvin: -62.505679
Fermi Level: -11.82301
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.68184 1.00000 -37.09678 1.00000
1 -30.67428 1.00000 -30.47187 1.00000
2 -27.86695 1.00000 -27.71898 1.00000
3 -27.48002 1.00000 -27.21423 1.00000
4 -24.90675 1.00000 -24.70607 1.00000
5 -23.88380 1.00000 -23.70773 1.00000
6 -22.45712 1.00000 -22.31283 1.00000
7 -20.86486 1.00000 -20.73063 1.00000
8 -20.39327 1.00000 -20.26410 1.00000
9 -19.51563 1.00000 -18.91351 1.00000
10 -18.95283 1.00000 -18.87912 1.00000
11 -18.76066 1.00000 -18.71094 1.00000
12 -18.04426 1.00000 -17.96671 1.00000
13 -17.12813 1.00000 -17.01296 1.00000
14 -16.42341 1.00000 -16.35279 1.00000
15 -16.21640 1.00000 -15.59829 1.00000
16 -13.56764 1.00000 -13.62287 1.00000
17 -13.05143 1.00000 -10.59458 0.00000
18 -6.66719 0.00000 -6.26649 0.00000
19 -6.50261 0.00000 -6.05426 0.00000
20 -3.29324 0.00000 -3.17307 0.00000
21 -2.76987 0.00000 -2.46167 0.00000
22 -2.49262 0.00000 -2.37657 0.00000
23 -2.19768 0.00000 -2.10656 0.00000
24 -1.58219 0.00000 -1.42116 0.00000
25 -1.31490 0.00000 -1.22575 0.00000
26 -1.18256 0.00000 -1.03234 0.00000
27 -0.34938 0.00000 -0.25716 0.00000
28 -0.26527 0.00000 -0.19955 0.00000
29 -0.06748 0.00000 0.05547 0.00000
30 0.04469 0.00000 0.18548 0.00000
31 0.39381 0.00000 0.49150 0.00000
32 0.67389 0.00000 0.75987 0.00000
33 0.79005 0.00000 0.90537 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.418, 5.698, 3.710): 6.131 -5.593
1 ( 2.135, 3.520, 4.102): 4.907 -4.646
2 ( 5.054, 5.666, 3.832): 4.865 -4.625
3 ( 4.984, 2.990, 4.088): 3.560 -3.051
4 ( 5.245, 3.335, 4.428): 5.038 -4.823
5 ( 5.165, 4.494, 4.081): 5.241 -5.069
6 ( 4.089, 4.931, 3.942): 5.158 -5.020
7 ( 3.213, 3.087, 4.372): 5.187 -5.007
8 ( 2.981, 5.379, 3.635): 6.176 -5.867
9 ( 3.330, 1.912, 4.625): 4.944 -4.601
10 ( 6.241, 4.002, 4.181): 4.989 -4.604
11 ( 5.416, 2.161, 4.587): 4.923 -4.594
12 ( 2.850, 6.168, 3.455): 6.095 -5.597
13 ( 3.130, 4.189, 3.985): 5.168 -5.036
14 ( 4.318, 2.619, 4.488): 5.124 -4.921
15 ( 2.561, 5.594, 3.210): 6.070 -5.551
16 ( 4.528, 4.725, 3.749): 3.429 -2.933
17 ( 3.190, 3.343, 3.939): 3.472 -2.986
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.304, 5.673, 3.454): 6.265 -5.756
1 ( 5.057, 5.671, 3.818): 4.876 -4.638
2 ( 2.126, 3.512, 4.083): 4.926 -4.668
3 ( 5.270, 3.326, 4.303): 5.171 -4.980
4 ( 4.299, 2.612, 4.461): 5.148 -4.949
5 ( 3.228, 3.081, 4.408): 5.133 -4.946
6 ( 3.138, 4.180, 3.944): 5.192 -5.064
7 ( 4.092, 4.924, 3.874): 5.211 -5.080
8 ( 2.957, 5.334, 3.346): 5.514 -5.055
9 ( 6.236, 4.005, 4.202): 4.978 -4.589
10 ( 5.151, 4.500, 4.220): 5.032 -4.825
11 ( 5.426, 2.145, 4.570): 4.941 -4.616
12 ( 2.843, 6.172, 3.431): 6.095 -5.604
13 ( 3.332, 1.918, 4.636): 4.940 -4.596
14 ( 5.131, 4.297, 3.785): 3.570 -3.124
15 ( 2.882, 5.454, 3.862): 5.510 -5.040
16 ( 3.456, 2.918, 4.049): 3.475 -3.010
--------------------------------------------------
Total SIC energy : 11.39173
Stabilizing potential: 0.00000
Center of Charge: [ 4.21530456 4.3522166 4.08264414]
Total Magnetic Moment: 1.000000
Spin contamination: 0.185387 electrons
Local Magnetic Moments:
0 -0.0861685153555
1 0.362392963192
2 -0.0565355719222
3 0.134303343745
4 0.1155962633
5 0.171180900646
6 0.00165638673442
7 -0.0103053778474
8 0.000835424280476
9 -0.0045029093065
10 -0.00542481871358
11 -0.00213702422672
12 0.379108935473
Forces in eV/Ang:
0 C 0.00149 -0.02681 0.13210
1 C -0.12743 -0.08067 0.06056
2 C 0.01962 -0.00343 0.11064
3 C 0.07870 -0.02866 -0.00263
4 C -0.01981 0.00701 0.07432
5 C -0.06860 0.12861 -0.02305
6 H -0.04648 -0.02639 -0.04584
7 H 0.05029 0.07586 -0.00594
8 H 0.02994 0.07979 0.06341
9 H -0.04612 0.06325 -0.15736
10 H -0.22094 -0.01435 -0.07140
11 H 0.09357 -0.07636 -0.14738
12 O -0.17577 -0.33862 0.05613
Positions:
0 C 3.6192 2.5159 4.4337
1 C 5.0030 2.6955 4.4293
2 C 5.5576 3.9451 4.1575
3 C 4.7900 5.0191 3.8755
4 C 3.4206 4.7883 3.7925
5 C 2.8285 3.5415 4.0812
6 H 3.1794 1.5933 4.7388
7 H 5.6459 1.8739 4.6857
8 H 6.6061 4.0484 4.1984
9 H 5.2117 5.9965 3.7398
10 H 1.7671 3.4790 4.0650
11 H 3.0081 6.5793 3.3695
12 O 2.6093 5.7039 3.4489
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | O C CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 06:22:19 +1.01 -59.606064 0 14 +1.0000
iter: 2 06:22:31 -0.24 -1.31 -63.582169 0 5 +1.0000
iter: 3 06:22:44 -1.19 -1.27 -64.090088 0 6 +1.0000
iter: 4 06:23:18 -0.12 -1.20 -61.826635 0 9 +1.0000
iter: 5 06:23:31 -0.74 -2.05 -62.457028 0 7 +1.0000
iter: 6 06:23:43 -1.17 -1.85 -62.651692 0 6 +1.0000
iter: 7 06:24:02 -1.71 -1.66 -62.588377 0 6 +1.0000
iter: 8 06:24:23 -2.12 -1.80 -62.566681 0 7 +1.0000
iter: 9 06:24:42 -2.31 -1.92 -62.541075 0 5 +1.0000
iter: 10 06:24:54 -2.15 -2.08 -62.517914 0 6 +1.0000
iter: 11 06:25:07 -1.97 -2.31 -62.513669 0 7 +1.0000
iter: 12 06:25:19 -2.34 -2.45 -62.517066 0 6 +1.0000
iter: 13 06:25:31 -2.86 -2.85 -62.519544 0 5 +1.0000
iter: 14 06:25:52 -3.26 -2.75 -62.521379 0 5 +1.0000
iter: 15 06:26:04 -3.57 -2.64 -62.521346 0 4 +1.0000
iter: 16 06:26:32 -3.89 -2.62 -62.522087 0 3 +1.0000
iter: 17 06:27:08 -3.70 -2.58 -62.520752 0 5 +1.0000
iter: 18 06:27:20 -3.64 -2.66 -62.519526 0 5 +1.0000
iter: 19 06:27:33 -3.32 -2.83 -62.518577 0 5 +1.0000
iter: 20 06:27:45 -3.46 -3.04 -62.519009 0 4 +1.0000
iter: 21 06:27:57 -3.77 -3.06 -62.519374 0 4 +1.0000
iter: 22 06:28:33 -4.06 -3.11 -62.519503 0 4 +1.0000
iter: 23 06:28:45 -4.51 -3.18 -62.519611 0 3 +1.0000
iter: 24 06:29:23 -4.65 -3.16 -62.519582 0 4 +1.0000
iter: 25 06:29:36 -5.24 -3.21 -62.519657 0 3 +1.0000
iter: 26 06:30:00 -5.35 -3.22 -62.519635 0 4 +1.0000
iter: 27 06:30:24 -3.32 -3.25 -62.519639 0 5 +1.0000
iter: 28 06:30:36 -3.92 -2.96 -62.519568 0 4 +1.0000
iter: 29 06:30:48 -4.72 -3.19 -62.519635 0 1 +1.0000
iter: 30 06:31:22 -4.80 -3.23 -62.519626 0 3 +1.0000
iter: 31 06:31:46 -5.01 -3.38 -62.519588 0 3 +1.0000
iter: 32 06:32:14 -3.74 -3.49 -62.519817 0 4 +1.0000
iter: 33 06:32:27 -4.19 -3.04 -62.519561 0 4 +1.0000
iter: 34 06:32:39 -3.84 -3.33 -62.519447 0 4 +1.0000
iter: 35 06:32:51 -4.46 -3.66 -62.519569 0 4 +1.0000
iter: 36 06:33:03 -4.95 -3.88 -62.519604 0 3 +1.0000
iter: 37 06:33:27 -5.06 -3.67 -62.519594 0 3 +1.0000
iter: 38 06:33:39 -5.20 -3.77 -62.519571 0 3 +1.0000
iter: 39 06:33:52 -5.43 -3.88 -62.519581 0 3 +1.0000
iter: 40 06:33:56 -5.15 -3.93 -62.519592 0 3 +1.0000
iter: 41 06:34:00 -5.55 -3.82 -62.519611 0 3 +1.0000
iter: 42 06:34:05 -5.64 -3.85 -62.519561 0 3 +1.0000
iter: 43 06:34:16 -5.81 -3.91 -62.519621 0 3 +1.0000
iter: 44 06:34:20 -6.01 -3.98 -62.519545 0 2 +1.0000
iter: 45 06:34:33 -5.66 -3.91 -62.519580 0 3 +1.0000
iter: 46 06:34:37 -6.01 -3.99 -62.519576 0 2 +1.0000
iter: 47 06:34:49 -5.23 -3.99 -62.519601 0 3 +1.0000
iter: 48 06:34:53 -6.12 -3.89 -62.519563 0 2 +1.0000
iter: 49 06:34:58 -5.40 -3.97 -62.519554 0 3 +1.0000
iter: 50 06:35:02 -5.98 -4.50 -62.519639 0 1 +1.0000
iter: 51 06:35:14 -6.20 -4.39 -62.519573 0 2 +1.0000
iter: 52 06:35:18 -6.62 -4.21 -62.519606 0 1 +1.0000
iter: 53 06:35:22 -7.18 -4.25 -62.519664 0 1 +1.0000
iter: 54 06:35:27 -7.56 -4.27 -62.519619 0 1 +1.0000
------------------------------------
Converged After 54 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.931465
Potential: -87.282341
External: +0.000000
XC: -60.575894
Entropy (-ST): -0.000000
Local: +1.407151
-------------------------
Free Energy: -62.519619
Zero Kelvin: -62.519619
Fermi Level: -11.83170
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.68702 1.00000 -37.10330 1.00000
1 -30.67353 1.00000 -30.46566 1.00000
2 -27.86276 1.00000 -27.70779 1.00000
3 -27.48823 1.00000 -27.22203 1.00000
4 -24.90181 1.00000 -24.70641 1.00000
5 -23.89390 1.00000 -23.71253 1.00000
6 -22.45528 1.00000 -22.31083 1.00000
7 -20.86557 1.00000 -20.72303 1.00000
8 -20.40798 1.00000 -20.27847 1.00000
9 -19.51699 1.00000 -18.92270 1.00000
10 -18.95683 1.00000 -18.89133 1.00000
11 -18.76140 1.00000 -18.70802 1.00000
12 -18.05816 1.00000 -17.96639 1.00000
13 -17.12881 1.00000 -17.01397 1.00000
14 -16.42152 1.00000 -16.35506 1.00000
15 -16.22434 1.00000 -15.61301 1.00000
16 -13.56178 1.00000 -13.63603 1.00000
17 -13.05746 1.00000 -10.60593 0.00000
18 -6.67054 0.00000 -6.27754 0.00000
19 -6.51252 0.00000 -6.05671 0.00000
20 -3.30095 0.00000 -3.18117 0.00000
21 -2.77240 0.00000 -2.47284 0.00000
22 -2.51177 0.00000 -2.38481 0.00000
23 -2.21796 0.00000 -2.12678 0.00000
24 -1.58490 0.00000 -1.42602 0.00000
25 -1.32955 0.00000 -1.23797 0.00000
26 -1.19323 0.00000 -1.04529 0.00000
27 -0.35662 0.00000 -0.26386 0.00000
28 -0.25412 0.00000 -0.18799 0.00000
29 -0.07889 0.00000 0.03641 0.00000
30 0.03115 0.00000 0.18087 0.00000
31 0.37649 0.00000 0.47567 0.00000
32 0.65291 0.00000 0.74011 0.00000
33 0.79684 0.00000 0.90738 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.392, 5.688, 3.659): 6.158 -5.617
1 ( 2.139, 3.513, 4.087): 4.911 -4.651
2 ( 5.046, 5.667, 3.801): 4.862 -4.622
3 ( 4.989, 2.991, 4.091): 3.557 -3.046
4 ( 5.244, 3.343, 4.426): 5.038 -4.824
5 ( 5.160, 4.497, 4.060): 5.238 -5.066
6 ( 4.084, 4.932, 3.917): 5.162 -5.025
7 ( 3.218, 3.085, 4.365): 5.183 -5.003
8 ( 2.969, 5.372, 3.620): 6.176 -5.868
9 ( 3.334, 1.912, 4.626): 4.940 -4.597
10 ( 6.237, 4.012, 4.180): 4.993 -4.609
11 ( 5.421, 2.171, 4.609): 4.918 -4.590
12 ( 2.843, 6.156, 3.423): 6.083 -5.585
13 ( 3.130, 4.185, 3.970): 5.168 -5.036
14 ( 4.322, 2.620, 4.489): 5.126 -4.923
15 ( 2.578, 5.576, 3.170): 6.049 -5.532
16 ( 4.523, 4.725, 3.729): 3.424 -2.928
17 ( 3.194, 3.338, 3.932): 3.473 -2.986
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.299, 5.655, 3.411): 6.263 -5.751
1 ( 5.050, 5.672, 3.783): 4.875 -4.637
2 ( 2.130, 3.504, 4.069): 4.929 -4.672
3 ( 5.271, 3.332, 4.301): 5.168 -4.976
4 ( 4.304, 2.612, 4.463): 5.151 -4.952
5 ( 3.233, 3.079, 4.401): 5.130 -4.943
6 ( 3.138, 4.176, 3.930): 5.193 -5.064
7 ( 4.087, 4.924, 3.851): 5.213 -5.082
8 ( 2.957, 5.322, 3.321): 5.536 -5.083
9 ( 6.233, 4.015, 4.198): 4.983 -4.596
10 ( 5.144, 4.506, 4.212): 5.002 -4.791
11 ( 5.431, 2.155, 4.594): 4.936 -4.611
12 ( 2.832, 6.161, 3.395): 6.090 -5.602
13 ( 3.336, 1.918, 4.636): 4.936 -4.592
14 ( 5.127, 4.303, 3.761): 3.600 -3.157
15 ( 2.869, 5.448, 3.834): 5.493 -5.019
16 ( 3.465, 2.912, 4.047): 3.472 -3.005
--------------------------------------------------
Total SIC energy : 11.38586
Stabilizing potential: 0.00000
Center of Charge: [ 4.21070178 4.3501147 4.0716656 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.185616 electrons
Local Magnetic Moments:
0 -0.0874460356624
1 0.36310277907
2 -0.0553573326847
3 0.131988384241
4 0.116811885021
5 0.174068422682
6 0.00164403574189
7 -0.0104078068554
8 0.000721732060568
9 -0.00452574594937
10 -0.0054712909136
11 -0.0017801493801
12 0.376651122629
Forces in eV/Ang:
0 C -0.11789 0.01325 0.16287
1 C -0.11315 -0.11559 0.07119
2 C -0.10370 0.06435 0.11845
3 C 0.18679 -0.13862 0.05047
4 C 0.00917 -0.04837 0.00312
5 C -0.03811 0.12246 -0.06507
6 H 0.00839 0.01470 -0.05802
7 H 0.02997 0.15128 -0.04530
8 H 0.10818 0.09368 0.04033
9 H -0.03921 0.06377 -0.14007
10 H -0.26553 -0.04032 -0.05805
11 H 0.04257 -0.15068 -0.15571
12 O -0.17278 -0.20297 0.07067
Positions:
0 C 3.6234 2.5148 4.4314
1 C 5.0064 2.7014 4.4369
2 C 5.5551 3.9518 4.1497
3 C 4.7853 5.0200 3.8498
4 C 3.4167 4.7838 3.7711
5 C 2.8307 3.5364 4.0692
6 H 3.1807 1.5943 4.7413
7 H 5.6482 1.8856 4.7195
8 H 6.6026 4.0618 4.2012
9 H 5.2036 5.9975 3.7006
10 H 1.7704 3.4697 4.0488
11 H 2.9963 6.5691 3.3352
12 O 2.6021 5.6909 3.4118
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | O C CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 06:36:11 +1.03 -59.450605 0 14 +1.0000
iter: 2 06:36:24 -0.20 -1.30 -63.665672 0 5 +1.0000
iter: 3 06:36:36 -1.17 -1.26 -64.172545 0 6 +1.0000
iter: 4 06:36:55 -0.13 -1.20 -61.841465 0 9 +1.0000
iter: 5 06:37:08 -0.70 -2.02 -62.456741 0 7 +1.0000
iter: 6 06:37:20 -1.11 -1.85 -62.672927 0 6 +1.0000
iter: 7 06:37:33 -1.74 -1.64 -62.627503 0 6 +1.0000
iter: 8 06:37:53 -2.19 -1.75 -62.607854 0 7 +1.0000
iter: 9 06:38:12 -1.96 -1.84 -62.544429 0 6 +1.0000
iter: 10 06:38:25 -2.27 -2.09 -62.539096 0 5 +1.0000
iter: 11 06:38:37 -1.45 -2.27 -62.524729 0 7 +1.0000
iter: 12 06:38:49 -1.95 -2.10 -62.527705 0 6 +1.0000
iter: 13 06:39:02 -2.74 -2.77 -62.534099 0 4 +1.0000
iter: 14 06:39:14 -3.26 -2.78 -62.536185 0 6 +1.0000
iter: 15 06:39:42 -2.69 -2.59 -62.536562 0 6 +1.0000
iter: 16 06:39:55 -3.05 -2.47 -62.539856 0 5 +1.0000
iter: 17 06:40:07 -3.57 -2.34 -62.538982 0 4 +1.0000
iter: 18 06:40:43 -2.94 -2.39 -62.534328 0 5 +1.0000
iter: 19 06:40:55 -3.81 -2.63 -62.535478 0 4 +1.0000
iter: 20 06:41:15 -3.54 -2.62 -62.535627 0 5 +1.0000
iter: 21 06:41:27 -3.88 -2.64 -62.535454 0 5 +1.0000
iter: 22 06:41:39 -2.90 -2.61 -62.536759 0 6 +1.0000
iter: 23 06:41:51 -3.62 -2.52 -62.537598 0 3 +1.0000
iter: 24 06:42:18 -3.32 -2.50 -62.540581 0 5 +1.0000
iter: 25 06:42:31 -3.04 -2.41 -62.535289 0 6 +1.0000
iter: 26 06:42:43 -3.86 -2.53 -62.537340 0 5 +1.0000
iter: 27 06:42:55 -3.21 -2.50 -62.533999 0 5 +1.0000
iter: 28 06:43:07 -3.33 -2.64 -62.533780 0 5 +1.0000
iter: 29 06:43:20 -3.16 -2.68 -62.535452 0 5 +1.0000
iter: 30 06:43:32 -3.25 -2.58 -62.533688 0 5 +1.0000
iter: 31 06:43:44 -2.94 -2.71 -62.533452 0 6 +1.0000
iter: 32 06:43:57 -3.21 -2.65 -62.533586 0 5 +1.0000
iter: 33 06:44:09 -3.09 -2.86 -62.534253 0 6 +1.0000
iter: 34 06:44:21 -3.06 -2.74 -62.533174 0 5 +1.0000
iter: 35 06:44:34 -3.65 -3.21 -62.533945 0 4 +1.0000
iter: 36 06:44:54 -3.92 -3.31 -62.533944 0 3 +1.0000
iter: 37 06:45:06 -4.38 -3.15 -62.534110 0 4 +1.0000
iter: 38 06:45:18 -4.70 -3.25 -62.534143 0 3 +1.0000
iter: 39 06:45:45 -5.06 -3.37 -62.534129 0 3 +1.0000
iter: 40 06:46:04 -5.03 -3.34 -62.534103 0 4 +1.0000
iter: 41 06:46:28 -5.04 -3.41 -62.534103 0 3 +1.0000
iter: 42 06:47:00 -5.42 -3.44 -62.534062 0 3 +1.0000
iter: 43 06:47:13 -5.03 -3.44 -62.534063 0 3 +1.0000
iter: 44 06:47:32 -5.34 -3.45 -62.534047 0 3 +1.0000
iter: 45 06:47:44 -4.87 -3.47 -62.534089 0 4 +1.0000
iter: 46 06:47:56 -4.72 -3.52 -62.534114 0 4 +1.0000
iter: 47 06:48:08 -5.25 -3.95 -62.534092 0 3 +1.0000
iter: 48 06:48:32 -5.23 -3.90 -62.534150 0 3 +1.0000
iter: 49 06:48:45 -5.53 -3.69 -62.534054 0 3 +1.0000
iter: 50 06:48:49 -5.50 -3.79 -62.534124 0 3 +1.0000
iter: 51 06:49:08 -5.73 -3.66 -62.534062 0 3 +1.0000
iter: 52 06:49:20 -5.89 -3.63 -62.534118 0 3 +1.0000
iter: 53 06:49:25 -5.09 -3.63 -62.534055 0 3 +1.0000
iter: 54 06:49:37 -5.54 -3.78 -62.534045 0 2 +1.0000
iter: 55 06:49:41 -5.41 -3.79 -62.534071 0 3 +1.0000
iter: 56 06:49:46 -5.30 -3.78 -62.534124 0 3 +1.0000
iter: 57 06:49:50 -5.75 -3.62 -62.534116 0 2 +1.0000
iter: 58 06:49:54 -6.16 -3.60 -62.534095 0 3 +1.0000
iter: 59 06:50:06 -6.22 -3.59 -62.534117 0 3 +1.0000
iter: 60 06:50:18 -5.47 -3.58 -62.534059 0 3 +1.0000
iter: 61 06:50:30 -5.61 -3.71 -62.534105 0 3 +1.0000
iter: 62 06:50:34 -4.64 -3.55 -62.534062 0 4 +1.0000
iter: 63 06:50:46 -5.11 -4.06 -62.534119 0 2 +1.0000
iter: 64 06:50:58 -5.26 -3.98 -62.534090 0 3 +1.0000
iter: 65 06:51:10 -6.02 -4.27 -62.534117 0 2 +1.0000
iter: 66 06:51:14 -6.51 -4.26 -62.534068 0 1 +1.0000
iter: 67 06:51:25 -6.73 -4.33 -62.534037 0 1 +1.0000
iter: 68 06:51:30 -6.35 -4.35 -62.534068 0 2 +1.0000
iter: 69 06:51:34 -6.43 -4.41 -62.534103 0 2 +1.0000
iter: 70 06:51:46 -6.28 -4.45 -62.534127 0 2 +1.0000
iter: 71 06:51:50 -6.96 -4.76 -62.534068 0 1 +1.0000
iter: 72 06:51:54 -7.44 -4.82 -62.534090 0 1 +1.0000
------------------------------------
Converged After 72 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.558378
Potential: -86.992205
External: +0.000000
XC: -60.497399
Entropy (-ST): -0.000000
Local: +1.397137
-------------------------
Free Energy: -62.534090
Zero Kelvin: -62.534090
Fermi Level: -11.83700
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.69579 1.00000 -37.11179 1.00000
1 -30.67204 1.00000 -30.45992 1.00000
2 -27.86055 1.00000 -27.70048 1.00000
3 -27.49329 1.00000 -27.22643 1.00000
4 -24.89925 1.00000 -24.70662 1.00000
5 -23.89875 1.00000 -23.71399 1.00000
6 -22.45539 1.00000 -22.31054 1.00000
7 -20.86478 1.00000 -20.71439 1.00000
8 -20.41677 1.00000 -20.28538 1.00000
9 -19.51130 1.00000 -18.93585 1.00000
10 -18.95926 1.00000 -18.89772 1.00000
11 -18.75826 1.00000 -18.70050 1.00000
12 -18.07082 1.00000 -17.96033 1.00000
13 -17.13191 1.00000 -17.01906 1.00000
14 -16.41571 1.00000 -16.35222 1.00000
15 -16.22917 1.00000 -15.62481 1.00000
16 -13.56049 1.00000 -13.65025 1.00000
17 -13.05949 1.00000 -10.61451 0.00000
18 -6.68083 0.00000 -6.28217 0.00000
19 -6.51617 0.00000 -6.06521 0.00000
20 -3.30645 0.00000 -3.18713 0.00000
21 -2.77696 0.00000 -2.48561 0.00000
22 -2.52986 0.00000 -2.39274 0.00000
23 -2.23667 0.00000 -2.14496 0.00000
24 -1.58680 0.00000 -1.42975 0.00000
25 -1.34101 0.00000 -1.24754 0.00000
26 -1.20541 0.00000 -1.05924 0.00000
27 -0.35909 0.00000 -0.26585 0.00000
28 -0.24305 0.00000 -0.17612 0.00000
29 -0.09611 0.00000 0.01385 0.00000
30 0.02409 0.00000 0.18000 0.00000
31 0.36243 0.00000 0.46334 0.00000
32 0.63497 0.00000 0.72199 0.00000
33 0.80277 0.00000 0.91011 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.364, 5.675, 3.601): 6.183 -5.645
1 ( 2.141, 3.505, 4.072): 4.913 -4.654
2 ( 5.039, 5.668, 3.767): 4.859 -4.618
3 ( 4.992, 2.989, 4.094): 3.556 -3.044
4 ( 5.243, 3.351, 4.424): 5.038 -4.825
5 ( 5.156, 4.501, 4.043): 5.236 -5.065
6 ( 4.080, 4.931, 3.893): 5.162 -5.025
7 ( 3.220, 3.083, 4.357): 5.181 -5.001
8 ( 2.958, 5.366, 3.603): 6.170 -5.862
9 ( 3.337, 1.912, 4.627): 4.939 -4.595
10 ( 6.234, 4.023, 4.179): 4.992 -4.610
11 ( 5.424, 2.182, 4.633): 4.914 -4.587
12 ( 2.831, 6.145, 3.391): 6.078 -5.581
13 ( 3.130, 4.180, 3.954): 5.168 -5.036
14 ( 4.325, 2.623, 4.491): 5.127 -4.924
15 ( 2.601, 5.557, 3.133): 6.021 -5.500
16 ( 4.522, 4.722, 3.708): 3.424 -2.927
17 ( 3.196, 3.335, 3.923): 3.473 -2.985
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.295, 5.638, 3.371): 6.256 -5.741
1 ( 5.043, 5.672, 3.748): 4.873 -4.635
2 ( 2.133, 3.496, 4.054): 4.931 -4.675
3 ( 5.272, 3.337, 4.300): 5.165 -4.973
4 ( 4.307, 2.614, 4.463): 5.152 -4.953
5 ( 3.236, 3.077, 4.393): 5.128 -4.941
6 ( 3.137, 4.171, 3.913): 5.193 -5.065
7 ( 4.082, 4.924, 3.828): 5.213 -5.082
8 ( 2.954, 5.313, 3.289): 5.534 -5.079
9 ( 6.230, 4.026, 4.195): 4.984 -4.598
10 ( 5.138, 4.512, 4.202): 4.978 -4.764
11 ( 5.434, 2.165, 4.619): 4.933 -4.608
12 ( 2.819, 6.151, 3.359): 6.089 -5.603
13 ( 3.338, 1.918, 4.637): 4.935 -4.591
14 ( 5.125, 4.307, 3.740): 3.627 -3.189
15 ( 2.858, 5.439, 3.802): 5.502 -5.030
16 ( 3.471, 2.908, 4.044): 3.469 -3.002
--------------------------------------------------
Total SIC energy : 11.37945
Stabilizing potential: 0.00000
Center of Charge: [ 4.20585622 4.34910632 4.0613091 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.185516 electrons
Local Magnetic Moments:
0 -0.0882755886304
1 0.364667915528
2 -0.0548466721929
3 0.130439550816
4 0.117540349493
5 0.175841653381
6 0.00163185312651
7 -0.0105249487317
8 0.000653128149455
9 -0.00452666257857
10 -0.00549421115038
11 -0.00144549039519
12 0.374339123185
Forces in eV/Ang:
0 C -0.16729 0.05663 0.18184
1 C -0.13170 -0.11559 0.08967
2 C -0.12077 0.03781 0.17163
3 C 0.20960 -0.15893 0.08331
4 C 0.00333 -0.05053 -0.03427
5 C -0.00995 0.10209 -0.06846
6 H 0.04472 0.03263 -0.05921
7 H 0.02703 0.20858 -0.06874
8 H 0.11323 0.08600 0.01923
9 H -0.03136 0.03809 -0.12849
10 H -0.30127 -0.04886 -0.04978
11 H 0.00944 -0.17062 -0.15810
12 O -0.18276 -0.17205 0.03385
Positions:
0 C 3.6276 2.5136 4.4292
1 C 5.0099 2.7072 4.4444
2 C 5.5526 3.9586 4.1419
3 C 4.7806 5.0210 3.8241
4 C 3.4129 4.7793 3.7500
5 C 2.8330 3.5312 4.0573
6 H 3.1819 1.5951 4.7439
7 H 5.6505 1.8972 4.7531
8 H 6.5992 4.0752 4.2040
9 H 5.1955 5.9985 3.6615
10 H 1.7738 3.4604 4.0323
11 H 2.9849 6.5589 3.3010
12 O 2.5950 5.6779 3.3750
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | O C CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 06:52:55 +1.03 -59.509654 0 14 +1.0000
iter: 2 06:53:07 -0.21 -1.30 -63.656340 0 5 +1.0000
iter: 3 06:53:20 -1.17 -1.26 -64.140358 0 6 +1.0000
iter: 4 06:53:40 -0.14 -1.20 -61.874106 0 9 +1.0000
iter: 5 06:53:52 -0.71 -2.02 -62.467024 0 7 +1.0000
iter: 6 06:54:05 -1.11 -1.86 -62.681284 0 6 +1.0000
iter: 7 06:54:17 -1.75 -1.64 -62.644134 0 6 +1.0000
iter: 8 06:54:38 -2.25 -1.74 -62.626377 0 7 +1.0000
iter: 9 06:55:04 -1.91 -1.82 -62.553532 0 6 +1.0000
iter: 10 06:55:17 -2.24 -2.09 -62.549146 0 5 +1.0000
iter: 11 06:55:29 -1.54 -2.27 -62.534072 0 7 +1.0000
iter: 12 06:55:42 -2.06 -2.15 -62.539848 0 6 +1.0000
iter: 13 06:55:54 -2.85 -2.80 -62.545120 0 4 +1.0000
iter: 14 06:56:06 -2.94 -2.76 -62.546413 0 5 +1.0000
iter: 15 06:56:19 -3.15 -2.62 -62.548127 0 5 +1.0000
iter: 16 06:56:31 -3.65 -2.48 -62.547301 0 5 +1.0000
iter: 17 06:56:50 -3.65 -2.56 -62.548225 0 5 +1.0000
iter: 18 06:57:10 -3.75 -2.51 -62.546637 0 5 +1.0000
iter: 19 06:57:44 -2.81 -2.60 -62.544233 0 5 +1.0000
iter: 20 06:57:57 -2.93 -2.71 -62.543913 0 6 +1.0000
iter: 21 06:58:17 -3.24 -3.03 -62.544863 0 5 +1.0000
iter: 22 06:58:37 -3.90 -3.06 -62.544875 0 4 +1.0000
iter: 23 06:58:50 -4.03 -3.18 -62.544863 0 4 +1.0000
iter: 24 06:59:02 -4.15 -3.17 -62.544995 0 4 +1.0000
iter: 25 06:59:22 -4.22 -3.21 -62.545068 0 4 +1.0000
iter: 26 06:59:50 -3.97 -3.13 -62.544893 0 4 +1.0000
iter: 27 07:00:03 -4.61 -3.23 -62.545067 0 3 +1.0000
iter: 28 07:00:23 -4.94 -3.26 -62.545040 0 3 +1.0000
iter: 29 07:00:51 -4.45 -3.30 -62.545023 0 4 +1.0000
iter: 30 07:01:11 -4.62 -3.29 -62.544983 0 4 +1.0000
iter: 31 07:01:23 -4.41 -3.40 -62.545034 0 4 +1.0000
iter: 32 07:01:36 -4.49 -3.32 -62.545000 0 4 +1.0000
iter: 33 07:01:48 -4.92 -3.49 -62.545033 0 4 +1.0000
iter: 34 07:02:11 -5.21 -3.77 -62.545035 0 3 +1.0000
iter: 35 07:02:23 -4.61 -3.78 -62.545049 0 4 +1.0000
iter: 36 07:02:35 -4.98 -3.53 -62.545125 0 2 +1.0000
iter: 37 07:02:59 -4.47 -3.44 -62.544962 0 4 +1.0000
iter: 38 07:03:12 -5.10 -3.73 -62.545096 0 3 +1.0000
iter: 39 07:03:16 -5.51 -3.61 -62.544977 0 3 +1.0000
iter: 40 07:03:20 -5.72 -3.76 -62.544955 0 2 +1.0000
iter: 41 07:03:25 -5.25 -3.72 -62.544963 0 3 +1.0000
iter: 42 07:03:36 -5.84 -3.80 -62.545019 0 3 +1.0000
iter: 43 07:03:40 -6.15 -3.81 -62.544987 0 2 +1.0000
iter: 44 07:03:52 -5.84 -3.80 -62.545042 0 3 +1.0000
iter: 45 07:03:56 -6.11 -3.85 -62.545027 0 3 +1.0000
iter: 46 07:04:01 -5.59 -3.92 -62.545008 0 3 +1.0000
iter: 47 07:04:05 -6.19 -3.99 -62.545080 0 2 +1.0000
iter: 48 07:04:17 -5.84 -4.02 -62.545036 0 3 +1.0000
iter: 49 07:04:22 -6.50 -4.07 -62.544985 0 2 +1.0000
iter: 50 07:04:26 -5.88 -4.10 -62.545001 0 3 +1.0000
iter: 51 07:04:30 -5.85 -4.08 -62.545056 0 3 +1.0000
iter: 52 07:04:34 -6.46 -4.48 -62.545120 0 1 +1.0000
iter: 53 07:04:39 -6.79 -4.41 -62.545084 0 1 +1.0000
iter: 54 07:04:43 -6.48 -4.31 -62.545060 0 2 +1.0000
iter: 55 07:04:47 -6.76 -4.18 -62.544994 0 2 +1.0000
iter: 56 07:04:52 -6.92 -4.27 -62.544994 0 2 +1.0000
iter: 57 07:04:56 -6.88 -4.38 -62.545003 0 2 +1.0000
iter: 58 07:05:00 -6.73 -4.48 -62.545023 0 2 +1.0000
iter: 59 07:05:05 -7.09 -4.48 -62.545086 0 1 +1.0000
iter: 60 07:05:09 -7.00 -4.49 -62.545037 0 2 +1.0000
iter: 61 07:05:13 -7.27 -4.51 -62.544985 0 2 +1.0000
iter: 62 07:05:18 -7.09 -4.68 -62.544995 0 2 +1.0000
iter: 63 07:05:22 -7.74 -4.81 -62.545009 0 1 +1.0000
------------------------------------
Converged After 63 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +83.044704
Potential: -86.594020
External: +0.000000
XC: -60.392241
Entropy (-ST): -0.000000
Local: +1.396547
-------------------------
Free Energy: -62.545009
Zero Kelvin: -62.545009
Fermi Level: -11.84528
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.69424 1.00000 -37.10391 1.00000
1 -30.66900 1.00000 -30.45268 1.00000
2 -27.85840 1.00000 -27.69276 1.00000
3 -27.49663 1.00000 -27.22853 1.00000
4 -24.89337 1.00000 -24.70308 1.00000
5 -23.90281 1.00000 -23.71320 1.00000
6 -22.45480 1.00000 -22.30745 1.00000
7 -20.86108 1.00000 -20.70441 1.00000
8 -20.42359 1.00000 -20.28945 1.00000
9 -19.51740 1.00000 -18.94729 1.00000
10 -18.96366 1.00000 -18.90149 1.00000
11 -18.75292 1.00000 -18.69186 1.00000
12 -18.07055 1.00000 -17.95242 1.00000
13 -17.13547 1.00000 -17.02424 1.00000
14 -16.40740 1.00000 -16.34934 1.00000
15 -16.23631 1.00000 -15.63220 1.00000
16 -13.55504 1.00000 -13.66338 1.00000
17 -13.06883 1.00000 -10.62173 0.00000
18 -6.69284 0.00000 -6.28942 0.00000
19 -6.52158 0.00000 -6.07531 0.00000
20 -3.31207 0.00000 -3.19327 0.00000
21 -2.78448 0.00000 -2.49965 0.00000
22 -2.54817 0.00000 -2.40293 0.00000
23 -2.25696 0.00000 -2.16410 0.00000
24 -1.58882 0.00000 -1.43417 0.00000
25 -1.35385 0.00000 -1.25773 0.00000
26 -1.21880 0.00000 -1.07515 0.00000
27 -0.36226 0.00000 -0.26877 0.00000
28 -0.23293 0.00000 -0.16511 0.00000
29 -0.11816 0.00000 -0.01144 0.00000
30 0.02046 0.00000 0.17955 0.00000
31 0.34850 0.00000 0.45178 0.00000
32 0.61584 0.00000 0.70210 0.00000
33 0.80777 0.00000 0.91233 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.364, 5.662, 3.574): 6.179 -5.643
1 ( 2.143, 3.496, 4.057): 4.915 -4.657
2 ( 5.033, 5.669, 3.729): 4.861 -4.621
3 ( 4.995, 2.986, 4.096): 3.554 -3.041
4 ( 5.242, 3.359, 4.422): 5.038 -4.826
5 ( 5.152, 4.505, 4.026): 5.234 -5.063
6 ( 4.075, 4.931, 3.867): 5.164 -5.027
7 ( 3.223, 3.081, 4.348): 5.180 -5.001
8 ( 2.955, 5.355, 3.565): 6.168 -5.858
9 ( 3.340, 1.912, 4.628): 4.937 -4.593
10 ( 6.231, 4.035, 4.178): 4.992 -4.611
11 ( 5.427, 2.193, 4.657): 4.908 -4.581
12 ( 2.823, 6.134, 3.351): 6.076 -5.581
13 ( 3.129, 4.176, 3.938): 5.168 -5.036
14 ( 4.329, 2.625, 4.493): 5.127 -4.924
15 ( 2.584, 5.544, 3.098): 6.036 -5.515
16 ( 4.521, 4.718, 3.694): 3.421 -2.922
17 ( 3.198, 3.334, 3.915): 3.471 -2.982
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.290, 5.621, 3.333): 6.248 -5.729
1 ( 5.036, 5.673, 3.714): 4.871 -4.632
2 ( 2.136, 3.488, 4.039): 4.933 -4.678
3 ( 5.273, 3.343, 4.299): 5.160 -4.968
4 ( 4.311, 2.615, 4.464): 5.152 -4.954
5 ( 3.240, 3.074, 4.385): 5.126 -4.939
6 ( 3.137, 4.166, 3.897): 5.193 -5.065
7 ( 4.078, 4.923, 3.806): 5.213 -5.082
8 ( 2.950, 5.304, 3.255): 5.514 -5.053
9 ( 6.227, 4.037, 4.191): 4.984 -4.600
10 ( 5.132, 4.518, 4.192): 4.954 -4.737
11 ( 5.438, 2.176, 4.643): 4.928 -4.604
12 ( 2.806, 6.141, 3.325): 6.089 -5.606
13 ( 3.341, 1.918, 4.638): 4.933 -4.589
14 ( 5.122, 4.311, 3.719): 3.653 -3.219
15 ( 2.851, 5.428, 3.769): 5.522 -5.058
16 ( 3.477, 2.903, 4.040): 3.467 -2.998
--------------------------------------------------
Total SIC energy : 11.37301
Stabilizing potential: 0.00000
Center of Charge: [ 4.20193081 4.34758767 4.05090997]
Total Magnetic Moment: 1.000000
Spin contamination: 0.186516 electrons
Local Magnetic Moments:
0 -0.0891915456021
1 0.365181805881
2 -0.0543443472474
3 0.128339486517
4 0.118169029036
5 0.177195485677
6 0.00163378907796
7 -0.0106425373364
8 0.000615892321881
9 -0.00443105404811
10 -0.00550731542819
11 -0.000833337091566
12 0.373814648243
Forces in eV/Ang:
0 C -0.21175 0.09837 0.19821
1 C -0.16153 -0.12892 0.11343
2 C -0.08157 0.02505 0.22533
3 C 0.24439 -0.18171 0.13636
4 C 0.02526 -0.07549 -0.09957
5 C 0.00913 0.08355 -0.07544
6 H 0.08164 0.05342 -0.06100
7 H 0.01814 0.27645 -0.10554
8 H 0.10963 0.07875 -0.00210
9 H -0.03326 0.00946 -0.12744
10 H -0.33269 -0.06269 -0.04571
11 H -0.02474 -0.20042 -0.18460
12 O -0.15700 -0.15447 0.08130
Positions:
0 C 3.6313 2.5124 4.4281
1 C 5.0128 2.7132 4.4525
2 C 5.5515 3.9656 4.1364
3 C 4.7768 5.0221 3.8019
4 C 3.4101 4.7742 3.7316
5 C 2.8346 3.5261 4.0466
6 H 3.1827 1.5954 4.7467
7 H 5.6517 1.9088 4.7827
8 H 6.5964 4.0896 4.2068
9 H 5.1870 6.0002 3.6224
10 H 1.7763 3.4514 4.0158
11 H 2.9759 6.5470 3.2689
12 O 2.5894 5.6644 3.3421
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | O C CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 07:06:30 +0.94 -60.064737 0 14 +1.0000
iter: 2 07:06:42 -0.32 -1.34 -63.465437 0 5 +1.0000
iter: 3 07:06:55 -1.26 -1.30 -63.866923 0 6 +1.0000
iter: 4 07:07:15 -0.21 -1.24 -61.990825 0 9 +1.0000
iter: 5 07:07:28 -0.82 -2.08 -62.501557 0 7 +1.0000
iter: 6 07:07:40 -1.22 -1.91 -62.667851 0 6 +1.0000
iter: 7 07:07:52 -1.86 -1.70 -62.642480 0 6 +1.0000
iter: 8 07:08:13 -2.33 -1.79 -62.621482 0 7 +1.0000
iter: 9 07:08:33 -2.04 -1.88 -62.566740 0 6 +1.0000
iter: 10 07:08:45 -2.31 -2.12 -62.560906 0 5 +1.0000
iter: 11 07:08:58 -1.66 -2.32 -62.549549 0 7 +1.0000
iter: 12 07:09:10 -2.21 -2.21 -62.555268 0 6 +1.0000
iter: 13 07:09:22 -2.95 -2.77 -62.559046 0 4 +1.0000
iter: 14 07:09:43 -2.96 -2.70 -62.559938 0 6 +1.0000
iter: 15 07:09:55 -3.39 -2.63 -62.561167 0 4 +1.0000
iter: 16 07:10:07 -3.63 -2.56 -62.561767 0 4 +1.0000
iter: 17 07:10:20 -3.89 -2.52 -62.562096 0 4 +1.0000
iter: 18 07:10:54 -3.63 -2.50 -62.559927 0 6 +1.0000
iter: 19 07:11:06 -4.28 -2.63 -62.561083 0 5 +1.0000
iter: 20 07:11:44 -3.46 -2.58 -62.559396 0 6 +1.0000
iter: 21 07:12:12 -3.22 -2.62 -62.559226 0 6 +1.0000
iter: 22 07:12:25 -3.65 -2.59 -62.558864 0 4 +1.0000
iter: 23 07:12:37 -3.35 -2.66 -62.558087 0 5 +1.0000
iter: 24 07:12:49 -3.87 -2.76 -62.558443 0 4 +1.0000
iter: 25 07:13:01 -3.38 -2.79 -62.558610 0 5 +1.0000
iter: 26 07:13:14 -3.95 -2.80 -62.558552 0 5 +1.0000
iter: 27 07:13:34 -4.13 -2.92 -62.558438 0 5 +1.0000
iter: 28 07:13:46 -4.11 -2.97 -62.558364 0 4 +1.0000
iter: 29 07:13:58 -4.26 -3.01 -62.558431 0 3 +1.0000
iter: 30 07:14:11 -4.05 -3.02 -62.558531 0 4 +1.0000
iter: 31 07:14:45 -3.92 -3.13 -62.558698 0 4 +1.0000
iter: 32 07:14:57 -4.41 -3.09 -62.558702 0 4 +1.0000
iter: 33 07:15:09 -4.79 -3.08 -62.558773 0 3 +1.0000
iter: 34 07:15:40 -4.57 -3.03 -62.558604 0 4 +1.0000
iter: 35 07:15:52 -4.98 -3.11 -62.558650 0 3 +1.0000
iter: 36 07:16:04 -4.77 -3.11 -62.558481 0 3 +1.0000
iter: 37 07:16:16 -4.93 -3.16 -62.558528 0 3 +1.0000
iter: 38 07:16:29 -4.54 -3.16 -62.558477 0 4 +1.0000
iter: 39 07:16:41 -4.65 -3.22 -62.558571 0 4 +1.0000
iter: 40 07:16:53 -3.98 -3.12 -62.558372 0 5 +1.0000
iter: 41 07:17:06 -4.40 -3.25 -62.558432 0 4 +1.0000
iter: 42 07:17:18 -4.45 -3.35 -62.558441 0 4 +1.0000
iter: 43 07:17:30 -5.05 -3.49 -62.558448 0 3 +1.0000
iter: 44 07:18:06 -5.28 -3.50 -62.558457 0 3 +1.0000
iter: 45 07:18:17 -5.48 -3.52 -62.558495 0 3 +1.0000
iter: 46 07:18:29 -5.44 -3.53 -62.558457 0 3 +1.0000
iter: 47 07:18:41 -5.16 -3.55 -62.558444 0 4 +1.0000
iter: 48 07:18:54 -5.78 -3.76 -62.558447 0 2 +1.0000
iter: 49 07:19:05 -5.64 -3.73 -62.558482 0 3 +1.0000
iter: 50 07:19:09 -5.78 -3.79 -62.558433 0 2 +1.0000
iter: 51 07:19:22 -5.97 -3.78 -62.558425 0 2 +1.0000
iter: 52 07:19:34 -5.26 -3.77 -62.558428 0 3 +1.0000
iter: 53 07:19:46 -5.54 -3.88 -62.558430 0 3 +1.0000
iter: 54 07:19:57 -6.01 -3.90 -62.558464 0 2 +1.0000
iter: 55 07:20:01 -6.45 -3.89 -62.558472 0 2 +1.0000
iter: 56 07:20:06 -6.03 -3.89 -62.558452 0 3 +1.0000
iter: 57 07:20:18 -6.26 -3.88 -62.558467 0 2 +1.0000
iter: 58 07:20:30 -6.53 -3.89 -62.558433 0 2 +1.0000
iter: 59 07:20:34 -6.15 -3.86 -62.558470 0 3 +1.0000
iter: 60 07:20:38 -5.83 -3.92 -62.558470 0 3 +1.0000
iter: 61 07:20:50 -6.06 -3.96 -62.558421 0 2 +1.0000
iter: 62 07:20:55 -6.45 -3.99 -62.558450 0 2 +1.0000
iter: 63 07:20:59 -6.54 -4.02 -62.558448 0 2 +1.0000
iter: 64 07:21:03 -6.73 -4.03 -62.558417 0 2 +1.0000
iter: 65 07:21:08 -7.20 -4.05 -62.558445 0 1 +1.0000
iter: 66 07:21:12 -7.03 -4.03 -62.558439 0 2 +1.0000
iter: 67 07:21:16 -6.52 -4.03 -62.558485 0 2 +1.0000
iter: 68 07:21:21 -6.79 -4.06 -62.558483 0 1 +1.0000
iter: 69 07:21:25 -6.03 -4.07 -62.558446 0 3 +1.0000
iter: 70 07:21:29 -6.12 -4.15 -62.558468 0 3 +1.0000
iter: 71 07:21:34 -6.55 -4.44 -62.558443 0 2 +1.0000
iter: 72 07:21:38 -6.86 -4.43 -62.558482 0 1 +1.0000
iter: 73 07:21:49 -6.91 -4.37 -62.558435 0 1 +1.0000
iter: 74 07:22:01 -7.18 -4.34 -62.558456 0 1 +1.0000
iter: 75 07:22:05 -7.54 -4.29 -62.558445 0 1 +1.0000
------------------------------------
Converged After 75 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +82.573692
Potential: -86.233399
External: +0.000000
XC: -60.299167
Entropy (-ST): -0.000000
Local: +1.400429
-------------------------
Free Energy: -62.558445
Zero Kelvin: -62.558445
Fermi Level: -11.85121
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.69950 1.00000 -37.09874 1.00000
1 -30.66420 1.00000 -30.44457 1.00000
2 -27.85828 1.00000 -27.68772 1.00000
3 -27.49756 1.00000 -27.22937 1.00000
4 -24.88927 1.00000 -24.70183 1.00000
5 -23.90852 1.00000 -23.71519 1.00000
6 -22.45100 1.00000 -22.30174 1.00000
7 -20.85654 1.00000 -20.69591 1.00000
8 -20.42826 1.00000 -20.29226 1.00000
9 -19.52737 1.00000 -18.95834 1.00000
10 -18.96516 1.00000 -18.90339 1.00000
11 -18.75442 1.00000 -18.68979 1.00000
12 -18.06805 1.00000 -17.94923 1.00000
13 -17.13879 1.00000 -17.02850 1.00000
14 -16.40575 1.00000 -16.35328 1.00000
15 -16.23867 1.00000 -15.63572 1.00000
16 -13.55020 1.00000 -13.67303 1.00000
17 -13.07654 1.00000 -10.62587 0.00000
18 -6.70457 0.00000 -6.29949 0.00000
19 -6.52936 0.00000 -6.08464 0.00000
20 -3.31703 0.00000 -3.19877 0.00000
21 -2.79324 0.00000 -2.51099 0.00000
22 -2.56601 0.00000 -2.41598 0.00000
23 -2.27994 0.00000 -2.18670 0.00000
24 -1.59067 0.00000 -1.43848 0.00000
25 -1.36424 0.00000 -1.26563 0.00000
26 -1.23107 0.00000 -1.08908 0.00000
27 -0.36525 0.00000 -0.27227 0.00000
28 -0.22460 0.00000 -0.15555 0.00000
29 -0.14466 0.00000 -0.03956 0.00000
30 0.01974 0.00000 0.18029 0.00000
31 0.33781 0.00000 0.44343 0.00000
32 0.59961 0.00000 0.68531 0.00000
33 0.81287 0.00000 0.91504 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.368, 5.649, 3.555): 6.172 -5.642
1 ( 2.145, 3.489, 4.042): 4.917 -4.660
2 ( 5.027, 5.670, 3.694): 4.860 -4.620
3 ( 4.995, 2.982, 4.101): 3.551 -3.036
4 ( 5.243, 3.366, 4.420): 5.038 -4.827
5 ( 5.149, 4.510, 4.014): 5.231 -5.060
6 ( 4.071, 4.930, 3.845): 5.165 -5.029
7 ( 3.226, 3.078, 4.339): 5.182 -5.004
8 ( 2.955, 5.343, 3.523): 6.167 -5.856
9 ( 3.342, 1.912, 4.630): 4.934 -4.591
10 ( 6.229, 4.046, 4.177): 4.992 -4.612
11 ( 5.428, 2.205, 4.680): 4.903 -4.578
12 ( 2.816, 6.121, 3.312): 6.076 -5.583
13 ( 3.128, 4.172, 3.926): 5.169 -5.037
14 ( 4.331, 2.628, 4.496): 5.126 -4.923
15 ( 2.564, 5.531, 3.069): 6.048 -5.526
16 ( 4.523, 4.714, 3.681): 3.419 -2.919
17 ( 3.198, 3.337, 3.908): 3.467 -2.977
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.287, 5.605, 3.298): 6.243 -5.724
1 ( 5.029, 5.674, 3.682): 4.868 -4.629
2 ( 2.138, 3.481, 4.025): 4.934 -4.680
3 ( 5.274, 3.350, 4.300): 5.155 -4.962
4 ( 4.314, 2.617, 4.466): 5.152 -4.954
5 ( 3.242, 3.072, 4.377): 5.126 -4.940
6 ( 3.137, 4.161, 3.882): 5.194 -5.065
7 ( 4.074, 4.922, 3.786): 5.213 -5.081
8 ( 2.948, 5.292, 3.229): 5.523 -5.063
9 ( 6.226, 4.049, 4.189): 4.985 -4.603
10 ( 5.128, 4.525, 4.184): 4.932 -4.712
11 ( 5.440, 2.187, 4.665): 4.925 -4.603
12 ( 2.797, 6.129, 3.291): 6.092 -5.613
13 ( 3.344, 1.918, 4.639): 4.930 -4.586
14 ( 5.121, 4.315, 3.703): 3.676 -3.245
15 ( 2.842, 5.419, 3.741): 5.511 -5.046
16 ( 3.483, 2.899, 4.040): 3.461 -2.991
--------------------------------------------------
Total SIC energy : 11.36148
Stabilizing potential: 0.00000
Center of Charge: [ 4.19905029 4.34454545 4.04092123]
Total Magnetic Moment: 1.000000
Spin contamination: 0.188268 electrons
Local Magnetic Moments:
0 -0.0903178361513
1 0.366217128171
2 -0.0541989326
3 0.12684088813
4 0.118411311294
5 0.178752015301
6 0.00163919150454
7 -0.0107609131098
8 0.00060805261811
9 -0.00436634687421
10 -0.00553509131636
11 -0.000326563385435
12 0.373037096418
Forces in eV/Ang:
0 C -0.25797 0.13560 0.21092
1 C -0.17861 -0.10156 0.14788
2 C -0.12704 0.05260 0.23051
3 C 0.28261 -0.20137 0.17348
4 C 0.02730 -0.10041 -0.18659
5 C 0.05434 0.06905 -0.06875
6 H 0.12571 0.08300 -0.06672
7 H 0.01671 0.32515 -0.13641
8 H 0.12682 0.08118 -0.01656
9 H -0.04531 -0.05173 -0.10135
10 H -0.35187 -0.06245 -0.03510
11 H -0.03679 -0.20241 -0.22000
12 O -0.13496 -0.17455 0.04111
Positions:
0 C 3.6345 2.5111 4.4281
1 C 5.0151 2.7196 4.4611
2 C 5.5501 3.9732 4.1312
3 C 4.7736 5.0233 3.7811
4 C 3.4084 4.7678 3.7139
5 C 2.8359 3.5211 4.0375
6 H 3.1829 1.5954 4.7490
7 H 5.6529 1.9212 4.8101
8 H 6.5939 4.1049 4.2105
9 H 5.1779 6.0017 3.5835
10 H 1.7781 3.4429 3.9988
11 H 2.9691 6.5332 3.2376
12 O 2.5850 5.6492 3.3103
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | O C CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 07:23:14 +0.93 -60.178001 0 14 +1.0000
iter: 2 07:23:26 -0.35 -1.36 -63.442346 0 5 +1.0000
iter: 3 07:23:39 -1.31 -1.32 -63.826747 0 6 +1.0000
iter: 4 07:23:59 -0.23 -1.26 -62.033699 0 9 +1.0000
iter: 5 07:24:11 -0.83 -2.10 -62.521240 0 7 +1.0000
iter: 6 07:24:24 -1.24 -1.92 -62.681339 0 6 +1.0000
iter: 7 07:24:36 -1.88 -1.71 -62.659705 0 5 +1.0000
iter: 8 07:24:57 -2.35 -1.79 -62.634994 0 7 +1.0000
iter: 9 07:25:16 -2.06 -1.89 -62.582976 0 6 +1.0000
iter: 10 07:25:28 -2.30 -2.13 -62.576460 0 5 +1.0000
iter: 11 07:25:41 -1.73 -2.34 -62.566653 0 7 +1.0000
iter: 12 07:25:53 -2.29 -2.25 -62.573071 0 6 +1.0000
iter: 13 07:26:05 -2.94 -2.71 -62.576180 0 3 +1.0000
iter: 14 07:26:26 -2.98 -2.63 -62.577350 0 6 +1.0000
iter: 15 07:26:38 -3.19 -2.60 -62.578909 0 5 +1.0000
iter: 16 07:27:05 -3.33 -2.52 -62.578988 0 5 +1.0000
iter: 17 07:27:17 -3.72 -2.50 -62.579220 0 3 +1.0000
iter: 18 07:27:51 -2.91 -2.48 -62.579698 0 5 +1.0000
iter: 19 07:28:04 -3.54 -2.42 -62.580023 0 5 +1.0000
iter: 20 07:28:16 -3.61 -2.45 -62.582166 0 6 +1.0000
iter: 21 07:28:50 -2.92 -2.36 -62.579317 0 7 +1.0000
iter: 22 07:29:02 -2.77 -2.40 -62.576257 0 6 +1.0000
iter: 23 07:29:15 -2.33 -2.49 -62.569515 0 6 +1.0000
iter: 24 07:29:27 -2.74 -2.61 -62.573086 0 5 +1.0000
iter: 25 07:29:39 -3.14 -2.77 -62.574698 0 5 +1.0000
iter: 26 07:29:52 -3.79 -2.85 -62.574772 0 4 +1.0000
iter: 27 07:30:04 -2.97 -2.88 -62.574784 0 5 +1.0000
iter: 28 07:30:16 -3.36 -2.72 -62.575711 0 4 +1.0000
iter: 29 07:30:36 -3.30 -2.71 -62.574716 0 5 +1.0000
iter: 30 07:31:04 -3.67 -2.96 -62.574947 0 4 +1.0000
iter: 31 07:31:16 -3.76 -3.06 -62.575247 0 5 +1.0000
iter: 32 07:31:28 -4.13 -2.98 -62.575168 0 4 +1.0000
iter: 33 07:32:10 -3.59 -3.04 -62.575542 0 4 +1.0000
iter: 34 07:32:22 -4.12 -2.85 -62.575735 0 4 +1.0000
iter: 35 07:32:57 -3.64 -2.83 -62.575043 0 4 +1.0000
iter: 36 07:33:09 -4.37 -3.07 -62.575249 0 5 +1.0000
iter: 37 07:33:33 -4.84 -3.12 -62.575308 0 3 +1.0000
iter: 38 07:33:45 -4.11 -3.10 -62.575099 0 4 +1.0000
iter: 39 07:33:58 -4.74 -3.20 -62.575167 0 3 +1.0000
iter: 40 07:34:18 -4.90 -3.23 -62.575188 0 3 +1.0000
iter: 41 07:34:30 -5.56 -3.25 -62.575190 0 3 +1.0000
iter: 42 07:34:58 -4.78 -3.26 -62.575157 0 4 +1.0000
iter: 43 07:35:26 -4.99 -3.25 -62.575154 0 4 +1.0000
iter: 44 07:35:38 -4.84 -3.30 -62.575187 0 3 +1.0000
iter: 45 07:35:51 -4.78 -3.29 -62.575209 0 4 +1.0000
iter: 46 07:35:55 -5.04 -3.39 -62.575162 0 3 +1.0000
iter: 47 07:36:07 -5.47 -3.52 -62.575148 0 3 +1.0000
iter: 48 07:36:11 -4.93 -3.54 -62.575165 0 4 +1.0000
iter: 49 07:36:23 -4.70 -3.47 -62.575152 0 4 +1.0000
iter: 50 07:36:35 -5.30 -3.75 -62.575189 0 3 +1.0000
iter: 51 07:36:39 -5.74 -3.80 -62.575187 0 1 +1.0000
iter: 52 07:36:51 -5.87 -3.75 -62.575154 0 3 +1.0000
iter: 53 07:36:56 -6.28 -3.83 -62.575142 0 2 +1.0000
iter: 54 07:37:00 -5.74 -3.88 -62.575158 0 3 +1.0000
iter: 55 07:37:04 -6.52 -3.81 -62.575139 0 2 +1.0000
iter: 56 07:37:09 -5.78 -3.80 -62.575178 0 3 +1.0000
iter: 57 07:37:20 -6.17 -3.68 -62.575153 0 3 +1.0000
iter: 58 07:37:24 -6.49 -3.74 -62.575153 0 2 +1.0000
iter: 59 07:37:29 -5.68 -3.79 -62.575148 0 3 +1.0000
iter: 60 07:37:41 -5.76 -3.96 -62.575144 0 3 +1.0000
iter: 61 07:37:45 -6.03 -3.90 -62.575147 0 2 +1.0000
iter: 62 07:37:57 -5.81 -3.91 -62.575152 0 3 +1.0000
iter: 63 07:38:01 -6.50 -4.02 -62.575147 0 3 +1.0000
iter: 64 07:38:06 -6.68 -4.00 -62.575149 0 2 +1.0000
iter: 65 07:38:10 -5.75 -3.97 -62.575149 0 3 +1.0000
iter: 66 07:38:14 -6.37 -4.01 -62.575153 0 2 +1.0000
iter: 67 07:38:26 -6.72 -4.04 -62.575152 0 1 +1.0000
iter: 68 07:38:30 -5.73 -4.02 -62.575176 0 3 +1.0000
iter: 69 07:38:42 -6.22 -3.94 -62.575157 0 3 +1.0000
iter: 70 07:38:47 -6.40 -4.05 -62.575114 0 2 +1.0000
iter: 71 07:38:51 -6.41 -4.04 -62.575165 0 3 +1.0000
iter: 72 07:38:55 -6.38 -4.15 -62.575110 0 2 +1.0000
iter: 73 07:39:00 -6.84 -4.13 -62.575142 0 1 +1.0000
iter: 74 07:39:04 -5.92 -4.15 -62.575167 0 3 +1.0000
iter: 75 07:39:08 -6.33 -4.07 -62.575146 0 3 +1.0000
iter: 76 07:39:12 -6.43 -4.15 -62.575146 0 2 +1.0000
iter: 77 07:39:17 -6.83 -4.26 -62.575162 0 2 +1.0000
iter: 78 07:39:21 -5.90 -4.25 -62.575168 0 3 +1.0000
iter: 79 07:39:25 -6.55 -4.06 -62.575157 0 2 +1.0000
iter: 80 07:39:30 -6.25 -4.04 -62.575099 0 2 +1.0000
iter: 81 07:39:34 -7.02 -4.19 -62.575148 0 2 +1.0000
iter: 82 07:39:38 -7.01 -4.19 -62.575144 0 2 +1.0000
iter: 83 07:39:43 -6.06 -4.17 -62.575101 0 2 +1.0000
iter: 84 07:39:55 -6.43 -4.25 -62.575172 0 2 +1.0000
iter: 85 07:39:59 -6.77 -4.31 -62.575176 0 2 +1.0000
iter: 86 07:40:03 -7.38 -4.36 -62.575166 0 1 +1.0000
iter: 87 07:40:08 -7.66 -4.36 -62.575151 0 2 +1.0000
------------------------------------
Converged After 87 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +82.214536
Potential: -85.961921
External: +0.000000
XC: -60.230964
Entropy (-ST): -0.000000
Local: +1.403197
-------------------------
Free Energy: -62.575151
Zero Kelvin: -62.575151
Fermi Level: -11.85457
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.70766 1.00000 -37.10521 1.00000
1 -30.66217 1.00000 -30.44020 1.00000
2 -27.86508 1.00000 -27.69031 1.00000
3 -27.49443 1.00000 -27.22600 1.00000
4 -24.88685 1.00000 -24.69850 1.00000
5 -23.91325 1.00000 -23.71694 1.00000
6 -22.44858 1.00000 -22.29579 1.00000
7 -20.85236 1.00000 -20.68840 1.00000
8 -20.43247 1.00000 -20.29648 1.00000
9 -19.54049 1.00000 -18.97614 1.00000
10 -18.97107 1.00000 -18.90939 1.00000
11 -18.75456 1.00000 -18.68588 1.00000
12 -18.06642 1.00000 -17.94956 1.00000
13 -17.14406 1.00000 -17.03477 1.00000
14 -16.40611 1.00000 -16.35873 1.00000
15 -16.23836 1.00000 -15.63952 1.00000
16 -13.55157 1.00000 -13.68519 1.00000
17 -13.08197 1.00000 -10.62717 0.00000
18 -6.71708 0.00000 -6.30860 0.00000
19 -6.53629 0.00000 -6.09452 0.00000
20 -3.32341 0.00000 -3.20647 0.00000
21 -2.80264 0.00000 -2.52504 0.00000
22 -2.58647 0.00000 -2.42882 0.00000
23 -2.30711 0.00000 -2.21465 0.00000
24 -1.59251 0.00000 -1.44207 0.00000
25 -1.37336 0.00000 -1.27309 0.00000
26 -1.24404 0.00000 -1.10277 0.00000
27 -0.37055 0.00000 -0.27898 0.00000
28 -0.21980 0.00000 -0.14840 0.00000
29 -0.17264 0.00000 -0.06871 0.00000
30 0.01985 0.00000 0.18075 0.00000
31 0.32866 0.00000 0.43661 0.00000
32 0.58631 0.00000 0.67154 0.00000
33 0.81880 0.00000 0.91855 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.370, 5.633, 3.529): 6.158 -5.631
1 ( 2.147, 3.481, 4.029): 4.917 -4.660
2 ( 5.020, 5.671, 3.663): 4.857 -4.616
3 ( 4.991, 2.974, 4.107): 3.548 -3.033
4 ( 5.243, 3.374, 4.418): 5.037 -4.827
5 ( 5.147, 4.516, 4.002): 5.229 -5.058
6 ( 4.068, 4.928, 3.825): 5.167 -5.031
7 ( 3.227, 3.074, 4.331): 5.185 -5.008
8 ( 2.953, 5.330, 3.490): 6.168 -5.857
9 ( 3.345, 1.911, 4.632): 4.933 -4.589
10 ( 6.227, 4.058, 4.178): 4.991 -4.612
11 ( 5.429, 2.217, 4.702): 4.898 -4.574
12 ( 2.810, 6.108, 3.280): 6.075 -5.587
13 ( 3.128, 4.167, 3.915): 5.169 -5.037
14 ( 4.334, 2.632, 4.501): 5.124 -4.922
15 ( 2.552, 5.517, 3.039): 6.059 -5.538
16 ( 4.531, 4.710, 3.667): 3.419 -2.920
17 ( 3.197, 3.344, 3.901): 3.463 -2.972
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.283, 5.589, 3.263): 6.245 -5.728
1 ( 5.023, 5.674, 3.650): 4.865 -4.625
2 ( 2.139, 3.473, 4.012): 4.935 -4.681
3 ( 5.275, 3.356, 4.301): 5.147 -4.955
4 ( 4.317, 2.619, 4.469): 5.152 -4.955
5 ( 3.243, 3.068, 4.369): 5.130 -4.944
6 ( 3.137, 4.155, 3.870): 5.195 -5.067
7 ( 4.071, 4.920, 3.767): 5.214 -5.081
8 ( 2.946, 5.276, 3.206): 5.530 -5.072
9 ( 6.224, 4.061, 4.188): 4.985 -4.603
10 ( 5.123, 4.532, 4.177): 4.912 -4.688
11 ( 5.442, 2.198, 4.686): 4.923 -4.602
12 ( 2.793, 6.114, 3.256): 6.090 -5.614
13 ( 3.346, 1.918, 4.641): 4.928 -4.584
14 ( 5.119, 4.320, 3.686): 3.701 -3.274
15 ( 2.835, 5.410, 3.715): 5.504 -5.038
16 ( 3.488, 2.896, 4.042): 3.452 -2.979
--------------------------------------------------
Total SIC energy : 11.34435
Stabilizing potential: 0.00000
Center of Charge: [ 4.19589922 4.34080454 4.03020926]
Total Magnetic Moment: 1.000000
Spin contamination: 0.190171 electrons
Local Magnetic Moments:
0 -0.0918693963173
1 0.368140704711
2 -0.0544104623753
3 0.125377863014
4 0.118045290023
5 0.180992843217
6 0.0016662015183
7 -0.0108967214976
8 0.000596965341659
9 -0.00435102974792
10 -0.00559580420551
11 -0.000329654276982
12 0.372633200595
Forces in eV/Ang:
0 C -0.28258 0.17879 0.21425
1 C -0.20392 -0.06891 0.14944
2 C -0.12949 -0.00385 0.29236
3 C 0.30750 -0.22222 0.20504
4 C 0.02159 -0.12618 -0.23594
5 C 0.09400 0.04882 -0.07416
6 H 0.16581 0.09867 -0.06467
7 H 0.02314 0.35034 -0.14619
8 H 0.12306 0.06308 -0.03573
9 H -0.04353 -0.09950 -0.08023
10 H -0.35038 -0.06639 -0.03030
11 H -0.04552 -0.21137 -0.24507
12 O -0.08445 -0.11901 0.04012
Positions:
0 C 3.6380 2.5101 4.4287
1 C 5.0176 2.7262 4.4694
2 C 5.5493 3.9807 4.1275
3 C 4.7707 5.0242 3.7626
4 C 3.4070 4.7613 3.6977
5 C 2.8377 3.5163 4.0292
6 H 3.1844 1.5951 4.7518
7 H 5.6541 1.9328 4.8344
8 H 6.5916 4.1209 4.2134
9 H 5.1684 6.0028 3.5446
10 H 1.7802 3.4338 3.9819
11 H 2.9658 6.5201 3.2086
12 O 2.5827 5.6356 3.2803
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OC CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 07:40:37 +0.86 -60.512036 0 14 +1.0000
iter: 2 07:40:49 -0.43 -1.39 -63.335896 0 5 +1.0000
iter: 3 07:41:01 -1.36 -1.35 -63.684017 0 6 +1.0000
iter: 4 07:41:36 -0.27 -1.28 -62.105547 0 9 +1.0000
iter: 5 07:41:48 -0.91 -2.14 -62.543413 0 6 +1.0000
iter: 6 07:42:01 -1.31 -1.96 -62.679041 0 6 +1.0000
iter: 7 07:42:13 -1.93 -1.75 -62.660342 0 5 +1.0000
iter: 8 07:42:34 -2.41 -1.83 -62.638914 0 7 +1.0000
iter: 9 07:42:53 -2.16 -1.93 -62.596197 0 6 +1.0000
iter: 10 07:43:05 -2.34 -2.15 -62.588065 0 5 +1.0000
iter: 11 07:43:17 -1.70 -2.37 -62.580369 0 7 +1.0000
iter: 12 07:43:30 -2.27 -2.23 -62.585710 0 6 +1.0000
iter: 13 07:43:42 -2.97 -2.66 -62.588698 0 4 +1.0000
iter: 14 07:44:02 -3.11 -2.62 -62.589061 0 5 +1.0000
iter: 15 07:44:15 -3.52 -2.64 -62.589253 0 4 +1.0000
iter: 16 07:44:27 -3.31 -2.62 -62.589712 0 5 +1.0000
iter: 17 07:45:01 -3.75 -2.56 -62.590601 0 4 +1.0000
iter: 18 07:45:21 -3.11 -2.53 -62.586571 0 5 +1.0000
iter: 19 07:45:34 -3.55 -2.74 -62.586925 0 4 +1.0000
iter: 20 07:45:46 -3.86 -2.82 -62.587256 0 4 +1.0000
iter: 21 07:45:58 -3.89 -2.83 -62.587676 0 5 +1.0000
iter: 22 07:46:27 -4.34 -2.86 -62.587445 0 4 +1.0000
iter: 23 07:47:01 -3.77 -2.91 -62.586987 0 4 +1.0000
iter: 24 07:47:13 -4.19 -2.96 -62.587233 0 3 +1.0000
iter: 25 07:47:25 -4.20 -3.00 -62.587297 0 5 +1.0000
iter: 26 07:47:38 -4.33 -3.06 -62.587365 0 4 +1.0000
iter: 27 07:48:23 -4.70 -3.22 -62.587380 0 4 +1.0000
iter: 28 07:48:55 -4.79 -3.24 -62.587405 0 4 +1.0000
iter: 29 07:49:07 -4.15 -3.18 -62.587237 0 5 +1.0000
iter: 30 07:49:20 -4.01 -3.15 -62.587248 0 5 +1.0000
iter: 31 07:49:32 -4.31 -3.32 -62.587315 0 4 +1.0000
iter: 32 07:49:44 -4.78 -3.51 -62.587290 0 3 +1.0000
iter: 33 07:50:29 -4.30 -3.60 -62.587318 0 4 +1.0000
iter: 34 07:50:42 -4.34 -3.42 -62.587301 0 4 +1.0000
iter: 35 07:50:54 -4.94 -3.67 -62.587337 0 3 +1.0000
iter: 36 07:51:18 -4.92 -3.61 -62.587288 0 3 +1.0000
iter: 37 07:51:30 -5.14 -3.82 -62.587315 0 3 +1.0000
iter: 38 07:51:42 -5.11 -3.69 -62.587354 0 3 +1.0000
iter: 39 07:51:55 -4.84 -3.62 -62.587360 0 3 +1.0000
iter: 40 07:52:07 -5.00 -3.40 -62.587343 0 3 +1.0000
iter: 41 07:52:19 -5.14 -3.51 -62.587383 0 3 +1.0000
iter: 42 07:52:31 -4.93 -3.40 -62.587324 0 4 +1.0000
iter: 43 07:52:50 -5.22 -3.58 -62.587362 0 4 +1.0000
iter: 44 07:53:02 -5.57 -3.48 -62.587346 0 3 +1.0000
iter: 45 07:53:13 -4.92 -3.54 -62.587273 0 3 +1.0000
iter: 46 07:54:09 -5.11 -3.62 -62.587317 0 3 +1.0000
iter: 47 07:54:33 -4.77 -3.60 -62.587332 0 4 +1.0000
iter: 48 07:54:45 -5.24 -3.65 -62.587335 0 3 +1.0000
iter: 49 07:55:04 -5.15 -3.63 -62.587276 0 3 +1.0000
iter: 50 07:55:17 -4.91 -3.88 -62.587293 0 3 +1.0000
iter: 51 07:55:28 -5.14 -3.93 -62.587314 0 3 +1.0000
iter: 52 07:55:33 -6.01 -3.98 -62.587293 0 2 +1.0000
iter: 53 07:55:44 -6.39 -4.04 -62.587302 0 1 +1.0000
iter: 54 07:55:56 -6.20 -4.06 -62.587325 0 2 +1.0000
iter: 55 07:56:16 -6.32 -4.05 -62.587304 0 2 +1.0000
iter: 56 07:57:00 -6.51 -4.03 -62.587301 0 2 +1.0000
iter: 57 07:57:04 -6.54 -4.09 -62.587291 0 2 +1.0000
iter: 58 07:57:09 -6.25 -4.12 -62.587316 0 3 +1.0000
iter: 59 07:57:13 -5.61 -4.12 -62.587321 0 3 +1.0000
iter: 60 07:57:25 -5.77 -4.00 -62.587300 0 3 +1.0000
iter: 61 07:57:29 -6.08 -4.30 -62.587308 0 2 +1.0000
iter: 62 07:57:33 -6.53 -4.41 -62.587350 0 2 +1.0000
iter: 63 07:57:38 -7.19 -4.46 -62.587317 0 1 +1.0000
iter: 64 07:57:42 -7.63 -4.45 -62.587319 0 1 +1.0000
------------------------------------
Converged After 64 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +81.884127
Potential: -85.697136
External: +0.000000
XC: -60.172483
Entropy (-ST): -0.000000
Local: +1.398173
-------------------------
Free Energy: -62.587319
Zero Kelvin: -62.587319
Fermi Level: -11.85944
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.70719 1.00000 -37.11199 1.00000
1 -30.66558 1.00000 -30.44071 1.00000
2 -27.87483 1.00000 -27.69541 1.00000
3 -27.49445 1.00000 -27.22517 1.00000
4 -24.88642 1.00000 -24.69626 1.00000
5 -23.92022 1.00000 -23.72348 1.00000
6 -22.44832 1.00000 -22.29475 1.00000
7 -20.85043 1.00000 -20.68106 1.00000
8 -20.43709 1.00000 -20.30274 1.00000
9 -19.54443 1.00000 -18.98438 1.00000
10 -18.97671 1.00000 -18.91377 1.00000
11 -18.75847 1.00000 -18.68227 1.00000
12 -18.06359 1.00000 -17.94462 1.00000
13 -17.15090 1.00000 -17.04266 1.00000
14 -16.41095 1.00000 -16.36533 1.00000
15 -16.23523 1.00000 -15.64563 1.00000
16 -13.55344 1.00000 -13.69788 1.00000
17 -13.08809 1.00000 -10.63080 0.00000
18 -6.72904 0.00000 -6.31993 0.00000
19 -6.54624 0.00000 -6.10348 0.00000
20 -3.32904 0.00000 -3.21343 0.00000
21 -2.81142 0.00000 -2.53680 0.00000
22 -2.60395 0.00000 -2.44020 0.00000
23 -2.33819 0.00000 -2.24688 0.00000
24 -1.59555 0.00000 -1.44720 0.00000
25 -1.38223 0.00000 -1.27997 0.00000
26 -1.25663 0.00000 -1.11588 0.00000
27 -0.37594 0.00000 -0.28683 0.00000
28 -0.22295 0.00000 -0.14385 0.00000
29 -0.19682 0.00000 -0.09778 0.00000
30 0.02072 0.00000 0.18116 0.00000
31 0.31898 0.00000 0.42915 0.00000
32 0.57460 0.00000 0.65897 0.00000
33 0.82354 0.00000 0.92169 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.374, 5.620, 3.503): 6.142 -5.613
1 ( 2.149, 3.474, 4.015): 4.917 -4.660
2 ( 5.013, 5.672, 3.633): 4.851 -4.610
3 ( 4.987, 2.966, 4.115): 3.545 -3.028
4 ( 5.244, 3.381, 4.416): 5.038 -4.830
5 ( 5.145, 4.521, 3.992): 5.228 -5.056
6 ( 4.066, 4.926, 3.808): 5.167 -5.031
7 ( 3.229, 3.069, 4.322): 5.192 -5.015
8 ( 2.952, 5.317, 3.461): 6.170 -5.861
9 ( 3.348, 1.911, 4.634): 4.931 -4.587
10 ( 6.226, 4.070, 4.178): 4.991 -4.612
11 ( 5.431, 2.229, 4.722): 4.894 -4.571
12 ( 2.807, 6.095, 3.249): 6.076 -5.592
13 ( 3.129, 4.162, 3.905): 5.171 -5.039
14 ( 4.336, 2.636, 4.507): 5.123 -4.921
15 ( 2.543, 5.503, 3.010): 6.068 -5.549
16 ( 4.540, 4.705, 3.651): 3.422 -2.924
17 ( 3.196, 3.353, 3.897): 3.456 -2.962
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.285, 5.575, 3.222): 6.231 -5.711
1 ( 5.016, 5.675, 3.619): 4.860 -4.620
2 ( 2.141, 3.466, 3.998): 4.934 -4.681
3 ( 5.276, 3.363, 4.303): 5.141 -4.949
4 ( 4.320, 2.621, 4.473): 5.153 -4.955
5 ( 3.245, 3.065, 4.362): 5.132 -4.948
6 ( 3.138, 4.149, 3.857): 5.197 -5.069
7 ( 4.069, 4.918, 3.749): 5.214 -5.082
8 ( 2.948, 5.259, 3.194): 5.621 -5.190
9 ( 6.222, 4.073, 4.186): 4.985 -4.604
10 ( 5.120, 4.540, 4.170): 4.895 -4.668
11 ( 5.445, 2.208, 4.705): 4.921 -4.601
12 ( 2.794, 6.099, 3.221): 6.085 -5.611
13 ( 3.349, 1.917, 4.643): 4.927 -4.582
14 ( 5.118, 4.324, 3.674): 3.723 -3.299
15 ( 2.817, 5.410, 3.695): 5.425 -4.939
16 ( 3.494, 2.894, 4.044): 3.445 -2.970
--------------------------------------------------
Total SIC energy : 11.33031
Stabilizing potential: 0.00000
Center of Charge: [ 4.19646832 4.33369524 4.01937534]
Total Magnetic Moment: 1.000000
Spin contamination: 0.191786 electrons
Local Magnetic Moments:
0 -0.0931705792673
1 0.370522065916
2 -0.0546129109
3 0.124583270889
4 0.119200413029
5 0.182880292544
6 0.00169249409916
7 -0.0110335915112
8 0.000613387933308
9 -0.00437583744174
10 -0.00565633114343
11 -0.000335989825444
12 0.369693315679
Forces in eV/Ang:
0 C -0.31295 0.21479 0.22721
1 C -0.20783 -0.05286 0.16657
2 C -0.13041 -0.02897 0.34484
3 C 0.32086 -0.19889 0.22499
4 C -0.01161 -0.11657 -0.26835
5 C 0.10090 0.00464 -0.08434
6 H 0.20511 0.12223 -0.06619
7 H 0.02711 0.37475 -0.16195
8 H 0.12007 0.04655 -0.04137
9 H -0.04342 -0.16148 -0.02637
10 H -0.34497 -0.06851 -0.02194
11 H -0.04915 -0.20789 -0.27847
12 O -0.22205 -0.04262 0.15658
Positions:
0 C 3.6386 2.5089 4.4297
1 C 5.0175 2.7317 4.4802
2 C 5.5462 3.9865 4.1267
3 C 4.7682 5.0254 3.7461
4 C 3.4044 4.7544 3.6847
5 C 2.8375 3.5110 4.0213
6 H 3.1820 1.5948 4.7521
7 H 5.6529 1.9434 4.8604
8 H 6.5873 4.1347 4.2199
9 H 5.1578 6.0038 3.5080
10 H 1.7800 3.4284 3.9656
11 H 2.9569 6.5026 3.1737
12 O 2.5752 5.6193 3.2568
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OC CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 07:58:50 +0.77 -60.905891 0 14 +1.0000
iter: 2 07:59:03 -0.53 -1.43 -63.193303 0 5 +1.0000
iter: 3 07:59:15 -1.46 -1.39 -63.472602 0 6 +1.0000
iter: 4 07:59:35 -0.33 -1.32 -62.192933 0 9 +1.0000
iter: 5 07:59:48 -1.00 -2.22 -62.580634 0 6 +1.0000
iter: 6 08:00:00 -1.41 -1.97 -62.690594 0 6 +1.0000
iter: 7 08:00:13 -1.96 -1.78 -62.659431 0 6 +1.0000
iter: 8 08:00:25 -2.22 -1.88 -62.628897 0 7 +1.0000
iter: 9 08:00:44 -2.52 -2.02 -62.616580 0 5 +1.0000
iter: 10 08:01:04 -2.17 -2.15 -62.596231 0 6 +1.0000
iter: 11 08:01:17 -2.55 -2.44 -62.601574 0 6 +1.0000
iter: 12 08:01:29 -2.26 -2.49 -62.596984 0 6 +1.0000
iter: 13 08:01:41 -2.77 -2.76 -62.602201 0 5 +1.0000
iter: 14 08:02:16 -3.01 -2.61 -62.605453 0 6 +1.0000
iter: 15 08:02:35 -3.24 -2.53 -62.606569 0 3 +1.0000
iter: 16 08:02:54 -3.53 -2.44 -62.606282 0 4 +1.0000
iter: 17 08:03:28 -3.90 -2.47 -62.606459 0 3 +1.0000
iter: 18 08:04:03 -3.89 -2.46 -62.605437 0 4 +1.0000
iter: 19 08:04:23 -4.28 -2.49 -62.606054 0 4 +1.0000
iter: 20 08:04:35 -3.90 -2.48 -62.604256 0 5 +1.0000
iter: 21 08:05:02 -3.89 -2.53 -62.604061 0 5 +1.0000
iter: 22 08:05:14 -2.56 -2.50 -62.599199 0 6 +1.0000
iter: 23 08:05:26 -3.05 -2.53 -62.601102 0 5 +1.0000
iter: 24 08:05:39 -3.31 -2.64 -62.601804 0 5 +1.0000
iter: 25 08:05:59 -3.88 -2.70 -62.601671 0 4 +1.0000
iter: 26 08:06:19 -3.47 -2.76 -62.601701 0 5 +1.0000
iter: 27 08:06:31 -3.43 -2.76 -62.600875 0 5 +1.0000
iter: 28 08:06:44 -3.59 -2.93 -62.601177 0 3 +1.0000
iter: 29 08:06:56 -3.12 -2.95 -62.602061 0 6 +1.0000
iter: 30 08:07:08 -3.83 -2.76 -62.602784 0 4 +1.0000
iter: 31 08:07:44 -4.08 -2.74 -62.602045 0 4 +1.0000
iter: 32 08:07:56 -2.92 -2.82 -62.600669 0 5 +1.0000
iter: 33 08:08:09 -3.57 -3.03 -62.601759 0 4 +1.0000
iter: 34 08:08:43 -3.19 -3.07 -62.602747 0 5 +1.0000
iter: 35 08:08:55 -3.36 -2.79 -62.603624 0 5 +1.0000
iter: 36 08:09:07 -3.48 -2.67 -62.604149 0 3 +1.0000
iter: 37 08:09:20 -3.94 -2.59 -62.604556 0 4 +1.0000
iter: 38 08:09:40 -3.10 -2.60 -62.600516 0 5 +1.0000
iter: 39 08:09:59 -3.69 -2.84 -62.601573 0 5 +1.0000
iter: 40 08:10:26 -3.43 -2.82 -62.600942 0 5 +1.0000
iter: 41 08:10:38 -3.78 -2.96 -62.601722 0 4 +1.0000
iter: 42 08:10:50 -4.35 -2.96 -62.601743 0 3 +1.0000
iter: 43 08:11:26 -3.60 -3.00 -62.601505 0 5 +1.0000
iter: 44 08:11:38 -3.87 -3.00 -62.601805 0 4 +1.0000
iter: 45 08:11:51 -4.50 -3.05 -62.601835 0 4 +1.0000
iter: 46 08:12:03 -3.98 -3.05 -62.601847 0 4 +1.0000
iter: 47 08:12:31 -4.16 -2.98 -62.601852 0 4 +1.0000
iter: 48 08:12:43 -3.33 -3.05 -62.602114 0 5 +1.0000
iter: 49 08:12:56 -3.15 -2.94 -62.601137 0 5 +1.0000
iter: 50 08:13:08 -3.81 -3.17 -62.601693 0 4 +1.0000
iter: 51 08:13:20 -3.73 -3.19 -62.601671 0 4 +1.0000
iter: 52 08:13:33 -4.67 -3.46 -62.601725 0 4 +1.0000
iter: 53 08:14:08 -5.29 -3.63 -62.601717 0 3 +1.0000
iter: 54 08:14:31 -5.53 -3.70 -62.601723 0 3 +1.0000
iter: 55 08:14:35 -4.61 -3.76 -62.601693 0 3 +1.0000
iter: 56 08:15:00 -5.09 -3.64 -62.601747 0 3 +1.0000
iter: 57 08:15:12 -5.41 -3.64 -62.601769 0 2 +1.0000
iter: 58 08:15:35 -5.45 -3.70 -62.601766 0 3 +1.0000
iter: 59 08:15:46 -5.58 -3.66 -62.601753 0 1 +1.0000
iter: 60 08:16:16 -5.63 -3.59 -62.601793 0 2 +1.0000
iter: 61 08:16:56 -5.73 -3.54 -62.601804 0 1 +1.0000
iter: 62 08:17:19 -5.73 -3.52 -62.601808 0 2 +1.0000
iter: 63 08:17:24 -5.93 -3.47 -62.601830 0 1 +1.0000
iter: 64 08:17:54 -5.53 -3.45 -62.601769 0 3 +1.0000
iter: 65 08:17:58 -5.98 -3.53 -62.601787 0 3 +1.0000
iter: 66 08:18:03 -6.45 -3.55 -62.601782 0 3 +1.0000
iter: 67 08:18:07 -6.15 -3.54 -62.601783 0 3 +1.0000
iter: 68 08:18:19 -4.69 -3.51 -62.601723 0 4 +1.0000
iter: 69 08:18:31 -5.10 -3.82 -62.601684 0 2 +1.0000
iter: 70 08:18:43 -5.30 -3.89 -62.601729 0 3 +1.0000
iter: 71 08:18:55 -5.71 -3.85 -62.601791 0 2 +1.0000
iter: 72 08:19:00 -5.61 -3.92 -62.601772 0 3 +1.0000
iter: 73 08:19:11 -5.96 -3.93 -62.601745 0 2 +1.0000
iter: 74 08:19:16 -6.17 -3.94 -62.601707 0 2 +1.0000
iter: 75 08:19:20 -6.45 -3.99 -62.601744 0 2 +1.0000
iter: 76 08:19:32 -6.40 -4.02 -62.601751 0 3 +1.0000
iter: 77 08:19:36 -6.55 -4.10 -62.601735 0 2 +1.0000
iter: 78 08:19:40 -6.50 -4.12 -62.601752 0 2 +1.0000
iter: 79 08:19:44 -6.41 -4.20 -62.601754 0 3 +1.0000
iter: 80 08:19:49 -6.81 -4.36 -62.601825 0 1 +1.0000
iter: 81 08:19:53 -6.92 -4.37 -62.601742 0 2 +1.0000
iter: 82 08:19:57 -7.57 -4.40 -62.601775 0 1 +1.0000
------------------------------------
Converged After 82 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +81.530843
Potential: -85.416677
External: +0.000000
XC: -60.105962
Entropy (-ST): -0.000000
Local: +1.390021
-------------------------
Free Energy: -62.601775
Zero Kelvin: -62.601775
Fermi Level: -11.85956
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.71464 1.00000 -37.13720 1.00000
1 -30.66868 1.00000 -30.44030 1.00000
2 -27.88833 1.00000 -27.70378 1.00000
3 -27.49648 1.00000 -27.22617 1.00000
4 -24.89712 1.00000 -24.70851 1.00000
5 -23.92150 1.00000 -23.72633 1.00000
6 -22.44584 1.00000 -22.29592 1.00000
7 -20.84496 1.00000 -20.67287 1.00000
8 -20.44478 1.00000 -20.31360 1.00000
9 -19.54536 1.00000 -18.96783 1.00000
10 -18.98961 1.00000 -18.91800 1.00000
11 -18.76093 1.00000 -18.67649 1.00000
12 -18.07356 1.00000 -17.95747 1.00000
13 -17.16335 1.00000 -17.05597 1.00000
14 -16.41667 1.00000 -16.37090 1.00000
15 -16.22445 1.00000 -15.64493 1.00000
16 -13.55230 1.00000 -13.70580 1.00000
17 -13.08719 1.00000 -10.63193 0.00000
18 -6.73962 0.00000 -6.33085 0.00000
19 -6.55702 0.00000 -6.11247 0.00000
20 -3.33652 0.00000 -3.22244 0.00000
21 -2.82204 0.00000 -2.55470 0.00000
22 -2.62582 0.00000 -2.44945 0.00000
23 -2.36849 0.00000 -2.27939 0.00000
24 -1.59731 0.00000 -1.44944 0.00000
25 -1.39056 0.00000 -1.28702 0.00000
26 -1.26923 0.00000 -1.12994 0.00000
27 -0.38536 0.00000 -0.29968 0.00000
28 -0.24377 0.00000 -0.13779 0.00000
29 -0.20296 0.00000 -0.12690 0.00000
30 0.02007 0.00000 0.17880 0.00000
31 0.30836 0.00000 0.42074 0.00000
32 0.56143 0.00000 0.64446 0.00000
33 0.82696 0.00000 0.92334 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.367, 5.605, 3.478): 6.138 -5.607
1 ( 2.149, 3.467, 4.002): 4.916 -4.660
2 ( 5.006, 5.672, 3.606): 4.848 -4.605
3 ( 4.977, 2.954, 4.129): 3.541 -3.023
4 ( 5.243, 3.387, 4.416): 5.042 -4.836
5 ( 5.142, 4.526, 3.984): 5.226 -5.054
6 ( 4.062, 4.924, 3.789): 5.166 -5.030
7 ( 3.228, 3.062, 4.311): 5.203 -5.028
8 ( 2.946, 5.305, 3.443): 6.171 -5.864
9 ( 3.347, 1.910, 4.635): 4.930 -4.586
10 ( 6.222, 4.080, 4.182): 4.989 -4.613
11 ( 5.430, 2.240, 4.743): 4.890 -4.567
12 ( 2.798, 6.080, 3.219): 6.079 -5.601
13 ( 3.128, 4.157, 3.897): 5.173 -5.042
14 ( 4.336, 2.639, 4.514): 5.121 -4.918
15 ( 2.537, 5.483, 2.989): 6.065 -5.545
16 ( 4.554, 4.701, 3.643): 3.420 -2.921
17 ( 3.190, 3.367, 3.893): 3.449 -2.952
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.280, 5.555, 3.193): 6.229 -5.711
1 ( 5.009, 5.675, 3.590): 4.858 -4.617
2 ( 2.141, 3.460, 3.985): 4.933 -4.680
3 ( 5.275, 3.369, 4.308): 5.136 -4.945
4 ( 4.320, 2.623, 4.477): 5.152 -4.955
5 ( 3.244, 3.061, 4.355): 5.139 -4.956
6 ( 3.138, 4.143, 3.848): 5.201 -5.073
7 ( 4.066, 4.915, 3.734): 5.211 -5.078
8 ( 2.945, 5.240, 3.191): 5.720 -5.315
9 ( 6.219, 4.083, 4.189): 4.984 -4.605
10 ( 5.116, 4.547, 4.164): 4.881 -4.652
11 ( 5.444, 2.218, 4.725): 4.918 -4.600
12 ( 2.788, 6.080, 3.187): 6.081 -5.610
13 ( 3.348, 1.917, 4.644): 4.926 -4.581
14 ( 5.116, 4.326, 3.665): 3.738 -3.318
15 ( 2.801, 5.410, 3.674): 5.329 -4.818
16 ( 3.497, 2.893, 4.048): 3.436 -2.958
--------------------------------------------------
Total SIC energy : 11.31719
Stabilizing potential: 0.00000
Center of Charge: [ 4.1920323 4.32756955 4.00663978]
Total Magnetic Moment: 1.000000
Spin contamination: 0.193180 electrons
Local Magnetic Moments:
0 -0.0948806506262
1 0.373167662351
2 -0.055327379589
3 0.124682039185
4 0.119297948172
5 0.184880143386
6 0.00173517542165
7 -0.0111898596531
8 0.000634305002148
9 -0.0044292583463
10 -0.00572116066836
11 -0.000395271863689
12 0.367546307228
Forces in eV/Ang:
0 C -0.30282 0.21969 0.22721
1 C -0.24839 -0.04778 0.16944
2 C -0.10263 0.02142 0.36851
3 C 0.23142 -0.26504 0.22549
4 C 0.00039 -0.09413 -0.33329
5 C 0.08321 -0.01571 -0.08520
6 H 0.23820 0.12088 -0.05376
7 H 0.02728 0.40222 -0.19401
8 H 0.11326 0.01908 -0.05179
9 H -0.01444 -0.20736 0.02353
10 H -0.32484 -0.08936 -0.01057
11 H -0.05097 -0.16279 -0.29217
12 O -0.24111 -0.00645 0.23906
Positions:
0 C 3.6375 2.5076 4.4322
1 C 5.0151 2.7366 4.4915
2 C 5.5430 3.9921 4.1290
3 C 4.7657 5.0257 3.7335
4 C 3.4021 4.7476 3.6750
5 C 2.8358 3.5061 4.0151
6 H 3.1784 1.5940 4.7517
7 H 5.6505 1.9535 4.8823
8 H 6.5831 4.1471 4.2276
9 H 5.1473 6.0041 3.4757
10 H 1.7781 3.4247 3.9504
11 H 2.9479 6.4839 3.1395
12 O 2.5669 5.6030 3.2411
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OC CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 08:20:26 +0.61 -61.448889 0 14 +1.0000
iter: 2 08:20:38 -0.70 -1.51 -63.009983 0 5 +1.0000
iter: 3 08:20:51 -1.62 -1.46 -63.208245 0 6 +1.0000
iter: 4 08:21:11 -0.48 -1.39 -62.330131 0 8 +1.0000
iter: 5 08:21:24 -1.16 -2.32 -62.606788 0 6 +1.0000
iter: 6 08:21:36 -1.58 -2.03 -62.682128 0 5 +1.0000
iter: 7 08:21:48 -2.10 -1.85 -62.657934 0 5 +1.0000
iter: 8 08:22:09 -2.26 -1.96 -62.631275 0 6 +1.0000
iter: 9 08:22:28 -2.78 -2.11 -62.628995 0 4 +1.0000
iter: 10 08:22:55 -2.18 -2.19 -62.608984 0 6 +1.0000
iter: 11 08:23:07 -2.69 -2.49 -62.615668 0 6 +1.0000
iter: 12 08:23:19 -2.33 -2.41 -62.612974 0 7 +1.0000
iter: 13 08:23:32 -2.68 -2.56 -62.615355 0 5 +1.0000
iter: 14 08:23:44 -2.75 -2.69 -62.618274 0 5 +1.0000
iter: 15 08:23:56 -3.01 -2.52 -62.617493 0 5 +1.0000
iter: 16 08:24:25 -3.15 -2.58 -62.616434 0 6 +1.0000
iter: 17 08:24:37 -3.83 -2.59 -62.616982 0 4 +1.0000
iter: 18 08:24:56 -3.81 -2.58 -62.615946 0 4 +1.0000
iter: 19 08:25:08 -3.12 -2.64 -62.614140 0 6 +1.0000
iter: 20 08:25:21 -3.53 -2.80 -62.614885 0 4 +1.0000
iter: 21 08:25:41 -3.83 -2.89 -62.615298 0 5 +1.0000
iter: 22 08:25:53 -4.57 -2.93 -62.615447 0 3 +1.0000
iter: 23 08:26:17 -4.34 -2.98 -62.615356 0 4 +1.0000
iter: 24 08:26:38 -4.83 -3.08 -62.615297 0 4 +1.0000
iter: 25 08:26:50 -5.13 -3.06 -62.615240 0 3 +1.0000
iter: 26 08:27:02 -4.17 -3.08 -62.615146 0 4 +1.0000
iter: 27 08:27:14 -4.40 -3.22 -62.615190 0 4 +1.0000
iter: 28 08:27:27 -4.67 -3.31 -62.615232 0 4 +1.0000
iter: 29 08:27:51 -4.89 -3.34 -62.615269 0 4 +1.0000
iter: 30 08:28:19 -5.26 -3.38 -62.615276 0 4 +1.0000
iter: 31 08:28:47 -5.34 -3.39 -62.615238 0 3 +1.0000
iter: 32 08:28:59 -5.43 -3.40 -62.615272 0 3 +1.0000
iter: 33 08:29:11 -4.96 -3.43 -62.615291 0 4 +1.0000
iter: 34 08:29:43 -4.98 -3.46 -62.615277 0 4 +1.0000
iter: 35 08:30:06 -5.19 -3.58 -62.615234 0 3 +1.0000
iter: 36 08:30:18 -5.58 -3.61 -62.615329 0 2 +1.0000
iter: 37 08:30:42 -4.22 -3.59 -62.615376 0 4 +1.0000
iter: 38 08:30:54 -4.83 -3.29 -62.615369 0 4 +1.0000
iter: 39 08:31:26 -4.51 -3.34 -62.615489 0 4 +1.0000
iter: 40 08:31:38 -4.59 -3.20 -62.615593 0 3 +1.0000
iter: 41 08:31:51 -4.78 -3.12 -62.615531 0 3 +1.0000
iter: 42 08:32:22 -5.22 -3.12 -62.615570 0 3 +1.0000
iter: 43 08:32:35 -4.89 -3.11 -62.615357 0 4 +1.0000
iter: 44 08:33:05 -4.61 -3.20 -62.615644 0 4 +1.0000
iter: 45 08:33:17 -3.58 -3.08 -62.614877 0 5 +1.0000
iter: 46 08:33:30 -4.14 -3.46 -62.615156 0 4 +1.0000
iter: 47 08:33:50 -4.48 -3.62 -62.615115 0 3 +1.0000
iter: 48 08:34:02 -4.57 -3.75 -62.615249 0 4 +1.0000
iter: 49 08:34:14 -4.92 -3.61 -62.615265 0 4 +1.0000
iter: 50 08:34:27 -5.21 -3.81 -62.615321 0 2 +1.0000
iter: 51 08:35:02 -5.35 -3.78 -62.615175 0 1 +1.0000
iter: 52 08:35:22 -5.45 -3.73 -62.615300 0 2 +1.0000
iter: 53 08:35:57 -5.71 -3.66 -62.615228 0 2 +1.0000
iter: 54 08:36:09 -5.42 -3.68 -62.615238 0 3 +1.0000
iter: 55 08:36:13 -5.35 -3.81 -62.615254 0 3 +1.0000
iter: 56 08:36:26 -5.17 -3.84 -62.615258 0 3 +1.0000
iter: 57 08:36:38 -5.20 -3.76 -62.615284 0 3 +1.0000
iter: 58 08:36:42 -5.61 -4.06 -62.615268 0 3 +1.0000
iter: 59 08:36:55 -5.85 -4.07 -62.615318 0 2 +1.0000
iter: 60 08:37:06 -6.17 -4.00 -62.615151 0 2 +1.0000
iter: 61 08:37:10 -5.64 -4.08 -62.615220 0 3 +1.0000
iter: 62 08:37:15 -6.48 -4.31 -62.615305 0 2 +1.0000
iter: 63 08:37:19 -5.99 -4.28 -62.615247 0 3 +1.0000
iter: 64 08:37:23 -6.40 -4.25 -62.615214 0 1 +1.0000
iter: 65 08:37:35 -5.71 -4.23 -62.615300 0 3 +1.0000
iter: 66 08:37:39 -6.38 -4.35 -62.615211 0 1 +1.0000
iter: 67 08:37:44 -6.45 -4.30 -62.615188 0 2 +1.0000
iter: 68 08:37:48 -7.04 -4.42 -62.615185 0 1 +1.0000
iter: 69 08:37:52 -6.58 -4.45 -62.615332 0 2 +1.0000
iter: 70 08:37:57 -7.32 -4.37 -62.615262 0 1 +1.0000
iter: 71 08:38:01 -7.82 -4.35 -62.615280 0 1 +1.0000
------------------------------------
Converged After 71 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +81.321302
Potential: -85.252850
External: +0.000000
XC: -60.068435
Entropy (-ST): -0.000000
Local: +1.384703
-------------------------
Free Energy: -62.615280
Zero Kelvin: -62.615280
Fermi Level: -11.85573
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.74096 1.00000 -37.17035 1.00000
1 -30.67022 1.00000 -30.43944 1.00000
2 -27.90194 1.00000 -27.71345 1.00000
3 -27.49739 1.00000 -27.22815 1.00000
4 -24.91148 1.00000 -24.72788 1.00000
5 -23.92486 1.00000 -23.72976 1.00000
6 -22.44193 1.00000 -22.29583 1.00000
7 -20.84039 1.00000 -20.66755 1.00000
8 -20.44799 1.00000 -20.31881 1.00000
9 -19.55792 1.00000 -18.96349 1.00000
10 -18.99806 1.00000 -18.91400 1.00000
11 -18.76585 1.00000 -18.67675 1.00000
12 -18.09034 1.00000 -17.98018 1.00000
13 -17.17172 1.00000 -17.06348 1.00000
14 -16.42738 1.00000 -16.38193 1.00000
15 -16.21383 1.00000 -15.64377 1.00000
16 -13.55505 1.00000 -13.71387 1.00000
17 -13.08297 1.00000 -10.62848 0.00000
18 -6.74638 0.00000 -6.33864 0.00000
19 -6.56300 0.00000 -6.11769 0.00000
20 -3.34493 0.00000 -3.23258 0.00000
21 -2.82772 0.00000 -2.57442 0.00000
22 -2.65053 0.00000 -2.45496 0.00000
23 -2.39730 0.00000 -2.31106 0.00000
24 -1.59730 0.00000 -1.44852 0.00000
25 -1.39601 0.00000 -1.29231 0.00000
26 -1.27791 0.00000 -1.13943 0.00000
27 -0.39618 0.00000 -0.31449 0.00000
28 -0.27186 0.00000 -0.15339 0.00000
29 -0.19971 0.00000 -0.13195 0.00000
30 0.02034 0.00000 0.17756 0.00000
31 0.30295 0.00000 0.41637 0.00000
32 0.55274 0.00000 0.63388 0.00000
33 0.82994 0.00000 0.92450 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.360, 5.591, 3.462): 6.136 -5.604
1 ( 2.147, 3.463, 3.990): 4.915 -4.658
2 ( 4.999, 5.672, 3.582): 4.843 -4.600
3 ( 4.964, 2.943, 4.143): 3.538 -3.019
4 ( 5.240, 3.392, 4.417): 5.043 -4.839
5 ( 5.139, 4.530, 3.980): 5.225 -5.053
6 ( 4.059, 4.921, 3.775): 5.166 -5.030
7 ( 3.226, 3.056, 4.304): 5.210 -5.036
8 ( 2.939, 5.293, 3.430): 6.173 -5.866
9 ( 3.345, 1.909, 4.636): 4.931 -4.586
10 ( 6.218, 4.089, 4.187): 4.988 -4.613
11 ( 5.427, 2.249, 4.762): 4.888 -4.567
12 ( 2.788, 6.064, 3.196): 6.080 -5.607
13 ( 3.127, 4.151, 3.892): 5.176 -5.044
14 ( 4.333, 2.643, 4.522): 5.119 -4.916
15 ( 2.529, 5.462, 2.975): 6.067 -5.547
16 ( 4.569, 4.695, 3.639): 3.419 -2.920
17 ( 3.184, 3.380, 3.889): 3.446 -2.947
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.271, 5.537, 3.178): 6.234 -5.718
1 ( 5.002, 5.675, 3.566): 4.854 -4.612
2 ( 2.140, 3.455, 3.973): 4.932 -4.678
3 ( 5.272, 3.375, 4.315): 5.130 -4.938
4 ( 4.318, 2.625, 4.484): 5.151 -4.955
5 ( 3.241, 3.057, 4.350): 5.144 -4.961
6 ( 3.137, 4.137, 3.841): 5.204 -5.076
7 ( 4.063, 4.912, 3.721): 5.209 -5.076
8 ( 2.939, 5.224, 3.186): 5.767 -5.376
9 ( 6.215, 4.092, 4.196): 4.982 -4.604
10 ( 5.111, 4.554, 4.162): 4.868 -4.637
11 ( 5.442, 2.226, 4.744): 4.918 -4.601
12 ( 2.779, 6.064, 3.163): 6.085 -5.620
13 ( 3.346, 1.916, 4.646): 4.927 -4.582
14 ( 5.115, 4.327, 3.658): 3.755 -3.337
15 ( 2.794, 5.402, 3.657): 5.275 -4.749
16 ( 3.500, 2.890, 4.053): 3.428 -2.948
--------------------------------------------------
Total SIC energy : 11.30358
Stabilizing potential: 0.00000
Center of Charge: [ 4.18535135 4.32264233 3.99199146]
Total Magnetic Moment: 1.000000
Spin contamination: 0.195387 electrons
Local Magnetic Moments:
0 -0.0966908387477
1 0.375039492584
2 -0.0557055832828
3 0.123965552825
4 0.118126026569
5 0.187445052054
6 0.00178397055095
7 -0.0113001048547
8 0.000625562083252
9 -0.00445703011156
10 -0.00579875781802
11 -0.000511672916561
12 0.367478331065
Forces in eV/Ang:
0 C -0.29846 0.23947 0.21227
1 C -0.25021 0.00184 0.16069
2 C -0.10263 0.03187 0.40033
3 C 0.14762 -0.24383 0.18443
4 C -0.00259 -0.10970 -0.35714
5 C 0.08911 -0.02847 -0.04620
6 H 0.26222 0.10479 -0.03268
7 H 0.03660 0.39395 -0.19919
8 H 0.10435 -0.01474 -0.05076
9 H -0.00232 -0.27414 0.06525
10 H -0.29726 -0.10855 0.00236
11 H -0.05591 -0.10312 -0.26038
12 O -0.27314 0.09103 0.28351
Positions:
0 C 3.6339 2.5069 4.4371
1 C 5.0101 2.7408 4.5039
2 C 5.5387 3.9970 4.1360
3 C 4.7633 5.0255 3.7260
4 C 3.3999 4.7407 3.6706
5 C 2.8326 3.5023 4.0120
6 H 3.1739 1.5926 4.7502
7 H 5.6474 1.9625 4.8985
8 H 6.5784 4.1573 4.2374
9 H 5.1367 6.0030 3.4487
10 H 1.7735 3.4238 3.9361
11 H 2.9391 6.4637 3.1061
12 O 2.5572 5.5877 3.2362
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OC CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 08:38:43 +0.41 -61.885735 0 14 +1.0000
iter: 2 08:38:55 -0.90 -1.59 -62.864599 0 4 +1.0000
iter: 3 08:39:08 -1.81 -1.55 -62.989259 0 6 +1.0000
iter: 4 08:39:28 -0.72 -1.48 -62.460017 0 8 +1.0000
iter: 5 08:39:41 -1.37 -2.41 -62.624964 0 6 +1.0000
iter: 6 08:39:53 -1.76 -2.12 -62.674479 0 5 +1.0000
iter: 7 08:40:06 -2.29 -1.93 -62.669387 0 5 +1.0000
iter: 8 08:40:32 -2.38 -2.00 -62.643480 0 6 +1.0000
iter: 9 08:40:45 -2.48 -2.15 -62.631658 0 5 +1.0000
iter: 10 08:40:57 -2.47 -2.35 -62.627060 0 5 +1.0000
iter: 11 08:41:09 -2.42 -2.53 -62.625092 0 6 +1.0000
iter: 12 08:41:22 -2.67 -2.94 -62.629120 0 3 +1.0000
iter: 13 08:41:34 -2.92 -2.66 -62.634232 0 5 +1.0000
iter: 14 08:41:46 -3.25 -2.51 -62.635784 0 4 +1.0000
iter: 15 08:41:59 -3.71 -2.46 -62.636621 0 3 +1.0000
iter: 16 08:42:18 -3.87 -2.44 -62.635877 0 4 +1.0000
iter: 17 08:42:52 -3.54 -2.45 -62.632885 0 5 +1.0000
iter: 18 08:43:19 -4.08 -2.51 -62.633727 0 3 +1.0000
iter: 19 08:43:47 -3.07 -2.51 -62.639274 0 5 +1.0000
iter: 20 08:44:00 -2.29 -2.36 -62.624913 0 6 +1.0000
iter: 21 08:44:12 -2.48 -2.67 -62.628843 0 5 +1.0000
iter: 22 08:44:24 -2.82 -2.57 -62.629963 0 5 +1.0000
iter: 23 08:44:37 -2.90 -2.65 -62.629356 0 5 +1.0000
iter: 24 08:44:49 -3.52 -2.79 -62.630393 0 4 +1.0000
iter: 25 08:45:01 -4.17 -2.74 -62.630524 0 3 +1.0000
iter: 26 08:45:14 -4.25 -2.75 -62.630493 0 4 +1.0000
iter: 27 08:45:42 -4.32 -2.81 -62.630430 0 4 +1.0000
iter: 28 08:46:02 -3.76 -2.84 -62.630433 0 4 +1.0000
iter: 29 08:46:21 -3.60 -2.81 -62.631092 0 4 +1.0000
iter: 30 08:46:48 -3.73 -2.74 -62.631074 0 5 +1.0000
iter: 31 08:47:08 -2.89 -2.72 -62.629091 0 5 +1.0000
iter: 32 08:47:21 -3.57 -3.20 -62.630198 0 4 +1.0000
iter: 33 08:47:33 -4.15 -3.19 -62.630294 0 4 +1.0000
iter: 34 08:48:01 -4.52 -3.26 -62.630253 0 4 +1.0000
iter: 35 08:48:25 -4.83 -3.32 -62.630232 0 3 +1.0000
iter: 36 08:49:00 -5.18 -3.34 -62.630217 0 2 +1.0000
iter: 37 08:49:12 -4.54 -3.37 -62.630264 0 4 +1.0000
iter: 38 08:49:42 -4.71 -3.39 -62.630303 0 4 +1.0000
iter: 39 08:50:20 -4.63 -3.54 -62.630253 0 4 +1.0000
iter: 40 08:50:32 -5.18 -4.00 -62.630216 0 2 +1.0000
iter: 41 08:50:45 -5.35 -3.93 -62.630269 0 3 +1.0000
iter: 42 08:50:57 -5.67 -3.79 -62.630297 0 3 +1.0000
iter: 43 08:51:09 -6.07 -3.84 -62.630289 0 2 +1.0000
iter: 44 08:51:41 -6.03 -3.87 -62.630275 0 2 +1.0000
iter: 45 08:51:53 -5.57 -3.80 -62.630227 0 3 +1.0000
iter: 46 08:51:57 -5.84 -3.92 -62.630300 0 2 +1.0000
iter: 47 08:52:20 -5.67 -3.89 -62.630294 0 3 +1.0000
iter: 48 08:52:56 -5.91 -3.89 -62.630246 0 2 +1.0000
iter: 49 08:53:34 -5.65 -3.83 -62.630257 0 3 +1.0000
iter: 50 08:53:46 -6.05 -3.93 -62.630265 0 2 +1.0000
iter: 51 08:53:58 -5.05 -3.94 -62.630303 0 3 +1.0000
iter: 52 08:54:10 -5.59 -3.79 -62.630265 0 3 +1.0000
iter: 53 08:54:15 -5.71 -4.07 -62.630227 0 2 +1.0000
iter: 54 08:54:27 -6.17 -4.32 -62.630231 0 1 +1.0000
iter: 55 08:54:31 -6.72 -4.34 -62.630258 0 2 +1.0000
iter: 56 08:54:35 -7.21 -4.32 -62.630255 0 1 +1.0000
iter: 57 08:54:40 -6.74 -4.33 -62.630268 0 2 +1.0000
iter: 58 08:54:44 -6.69 -4.31 -62.630269 0 2 +1.0000
iter: 59 08:54:56 -6.16 -4.22 -62.630267 0 3 +1.0000
iter: 60 08:55:07 -6.79 -4.35 -62.630293 0 2 +1.0000
iter: 61 08:55:12 -6.87 -4.28 -62.630235 0 2 +1.0000
iter: 62 08:55:16 -7.69 -4.31 -62.630284 0 1 +1.0000
------------------------------------
Converged After 62 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +81.369110
Potential: -85.299488
External: +0.000000
XC: -60.088479
Entropy (-ST): -0.000000
Local: +1.388573
-------------------------
Free Energy: -62.630284
Zero Kelvin: -62.630284
Fermi Level: -11.85010
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.76780 1.00000 -37.19969 1.00000
1 -30.67690 1.00000 -30.44495 1.00000
2 -27.92021 1.00000 -27.72996 1.00000
3 -27.50048 1.00000 -27.23155 1.00000
4 -24.92855 1.00000 -24.74761 1.00000
5 -23.92808 1.00000 -23.73053 1.00000
6 -22.43873 1.00000 -22.29435 1.00000
7 -20.83670 1.00000 -20.66435 1.00000
8 -20.45035 1.00000 -20.32034 1.00000
9 -19.56955 1.00000 -18.97081 1.00000
10 -19.01146 1.00000 -18.91365 1.00000
11 -18.77185 1.00000 -18.68556 1.00000
12 -18.10829 1.00000 -18.00430 1.00000
13 -17.18115 1.00000 -17.07146 1.00000
14 -16.44051 1.00000 -16.39533 1.00000
15 -16.20858 1.00000 -15.64579 1.00000
16 -13.56442 1.00000 -13.72330 1.00000
17 -13.07738 1.00000 -10.62282 0.00000
18 -6.74806 0.00000 -6.34405 0.00000
19 -6.56696 0.00000 -6.11838 0.00000
20 -3.35615 0.00000 -3.24589 0.00000
21 -2.82805 0.00000 -2.59894 0.00000
22 -2.68052 0.00000 -2.45761 0.00000
23 -2.42071 0.00000 -2.33585 0.00000
24 -1.59528 0.00000 -1.44314 0.00000
25 -1.39890 0.00000 -1.29728 0.00000
26 -1.28295 0.00000 -1.14443 0.00000
27 -0.41033 0.00000 -0.33292 0.00000
28 -0.29593 0.00000 -0.17420 0.00000
29 -0.19441 0.00000 -0.12623 0.00000
30 0.02030 0.00000 0.17656 0.00000
31 0.29831 0.00000 0.41162 0.00000
32 0.54767 0.00000 0.62635 0.00000
33 0.83248 0.00000 0.92535 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.356, 5.579, 3.461): 6.131 -5.599
1 ( 2.144, 3.460, 3.981): 4.911 -4.653
2 ( 4.992, 5.671, 3.564): 4.840 -4.597
3 ( 4.949, 2.933, 4.161): 3.534 -3.014
4 ( 5.236, 3.397, 4.422): 5.045 -4.843
5 ( 5.136, 4.534, 3.981): 5.225 -5.054
6 ( 4.057, 4.917, 3.766): 5.166 -5.031
7 ( 3.221, 3.051, 4.302): 5.214 -5.040
8 ( 2.933, 5.282, 3.423): 6.176 -5.869
9 ( 3.342, 1.908, 4.638): 4.933 -4.588
10 ( 6.214, 4.097, 4.196): 4.986 -4.613
11 ( 5.423, 2.257, 4.778): 4.890 -4.570
12 ( 2.777, 6.048, 3.177): 6.079 -5.611
13 ( 3.125, 4.146, 3.891): 5.180 -5.048
14 ( 4.328, 2.646, 4.533): 5.117 -4.916
15 ( 2.514, 5.442, 2.973): 6.072 -5.553
16 ( 4.582, 4.690, 3.640): 3.419 -2.919
17 ( 3.178, 3.391, 3.885): 3.448 -2.949
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.261, 5.521, 3.176): 6.233 -5.718
1 ( 4.995, 5.673, 3.547): 4.851 -4.609
2 ( 2.136, 3.452, 3.963): 4.929 -4.673
3 ( 5.266, 3.381, 4.326): 5.124 -4.933
4 ( 4.314, 2.627, 4.493): 5.151 -4.955
5 ( 3.236, 3.054, 4.351): 5.145 -4.962
6 ( 3.136, 4.132, 3.840): 5.210 -5.082
7 ( 4.060, 4.908, 3.712): 5.206 -5.074
8 ( 2.930, 5.208, 3.183): 5.783 -5.397
9 ( 6.210, 4.099, 4.206): 4.980 -4.603
10 ( 5.106, 4.561, 4.160): 4.870 -4.639
11 ( 5.438, 2.233, 4.759): 4.920 -4.605
12 ( 2.770, 6.048, 3.147): 6.089 -5.631
13 ( 3.343, 1.914, 4.647): 4.929 -4.583
14 ( 5.114, 4.327, 3.659): 3.757 -3.340
15 ( 2.788, 5.392, 3.650): 5.260 -4.728
16 ( 3.500, 2.888, 4.058): 3.427 -2.947
--------------------------------------------------
Total SIC energy : 11.28561
Stabilizing potential: 0.00000
Center of Charge: [ 4.17801023 4.31726193 3.97709315]
Total Magnetic Moment: 1.000000
Spin contamination: 0.196893 electrons
Local Magnetic Moments:
0 -0.0981602065661
1 0.376206434234
2 -0.0561088055579
3 0.123627501715
4 0.117175556058
5 0.189563855013
6 0.00180963033815
7 -0.0113453639058
8 0.000599487275925
9 -0.00447562156442
10 -0.00587267012926
11 -0.000825210587897
12 0.367805413677
Forces in eV/Ang:
0 C -0.28571 0.23723 0.18688
1 C -0.22697 0.08208 0.14848
2 C -0.08407 0.01948 0.41142
3 C 0.04741 -0.24230 0.13049
4 C -0.01845 -0.07681 -0.36474
5 C 0.04779 -0.07151 -0.00674
6 H 0.26877 0.07545 -0.00357
7 H 0.04937 0.35814 -0.17586
8 H 0.09549 -0.04867 -0.03919
9 H 0.02744 -0.31283 0.11482
10 H -0.21250 -0.13069 0.02609
11 H -0.06941 -0.03380 -0.22487
12 O -0.21779 0.19475 0.25599
Positions:
0 C 3.6277 2.5067 4.4449
1 C 5.0026 2.7451 4.5176
2 C 5.5338 4.0016 4.1481
3 C 4.7607 5.0239 3.7232
4 C 3.3975 4.7342 3.6707
5 C 2.8271 3.4993 4.0124
6 H 3.1692 1.5902 4.7486
7 H 5.6442 1.9708 4.9090
8 H 6.5741 4.1655 4.2490
9 H 5.1263 5.9997 3.4276
10 H 1.7672 3.4249 3.9223
11 H 2.9308 6.4429 3.0730
12 O 2.5470 5.5749 3.2425
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OC CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 08:56:06 +0.37 -61.964779 0 14 +1.0000
iter: 2 08:56:18 -0.91 -1.60 -62.861843 0 4 +1.0000
iter: 3 08:56:30 -1.81 -1.56 -62.986968 0 6 +1.0000
iter: 4 08:56:51 -0.77 -1.48 -62.477661 0 8 +1.0000
iter: 5 08:57:03 -1.38 -2.34 -62.637476 0 6 +1.0000
iter: 6 08:57:16 -1.71 -2.08 -62.695637 0 6 +1.0000
iter: 7 08:57:28 -2.24 -1.86 -62.698510 0 5 +1.0000
iter: 8 08:57:48 -2.51 -1.90 -62.671684 0 6 +1.0000
iter: 9 08:58:15 -2.04 -2.02 -62.636035 0 6 +1.0000
iter: 10 08:58:28 -2.52 -2.40 -62.643866 0 4 +1.0000
iter: 11 08:58:40 -2.46 -2.52 -62.641385 0 5 +1.0000
iter: 12 08:58:52 -2.76 -2.55 -62.644702 0 5 +1.0000
iter: 13 08:59:05 -2.98 -2.63 -62.646525 0 4 +1.0000
iter: 14 08:59:17 -3.24 -2.60 -62.648934 0 4 +1.0000
iter: 15 08:59:29 -3.02 -2.55 -62.644945 0 5 +1.0000
iter: 16 08:59:42 -3.56 -2.74 -62.645448 0 3 +1.0000
iter: 17 08:59:54 -2.91 -2.78 -62.648245 0 5 +1.0000
iter: 18 09:00:21 -2.90 -2.57 -62.653624 0 5 +1.0000
iter: 19 09:00:41 -2.38 -2.38 -62.639461 0 6 +1.0000
iter: 20 09:00:53 -2.50 -3.03 -62.642702 0 5 +1.0000
iter: 21 09:01:06 -2.87 -2.86 -62.645326 0 4 +1.0000
iter: 22 09:01:26 -3.27 -2.77 -62.644959 0 5 +1.0000
iter: 23 09:01:38 -4.03 -3.02 -62.645558 0 3 +1.0000
iter: 24 09:02:05 -3.87 -2.98 -62.646201 0 4 +1.0000
iter: 25 09:02:17 -4.12 -2.84 -62.645949 0 4 +1.0000
iter: 26 09:02:30 -3.96 -2.83 -62.645198 0 4 +1.0000
iter: 27 09:02:42 -4.51 -2.97 -62.645358 0 3 +1.0000
iter: 28 09:02:54 -3.18 -2.98 -62.644562 0 5 +1.0000
iter: 29 09:03:06 -3.59 -3.01 -62.645291 0 4 +1.0000
iter: 30 09:03:27 -3.77 -3.01 -62.645053 0 4 +1.0000
iter: 31 09:03:39 -3.61 -3.21 -62.645680 0 5 +1.0000
iter: 32 09:03:51 -4.16 -2.95 -62.645523 0 4 +1.0000
iter: 33 09:04:03 -4.00 -2.96 -62.645315 0 4 +1.0000
iter: 34 09:04:39 -3.62 -3.06 -62.644857 0 5 +1.0000
iter: 35 09:04:52 -4.25 -3.44 -62.645121 0 4 +1.0000
iter: 36 09:05:04 -4.48 -3.47 -62.645117 0 4 +1.0000
iter: 37 09:05:16 -4.57 -3.52 -62.645159 0 3 +1.0000
iter: 38 09:05:28 -4.80 -3.46 -62.645124 0 3 +1.0000
iter: 39 09:05:52 -4.75 -3.59 -62.645120 0 3 +1.0000
iter: 40 09:06:05 -5.38 -3.65 -62.645173 0 3 +1.0000
iter: 41 09:06:17 -4.61 -3.68 -62.645179 0 4 +1.0000
iter: 42 09:06:49 -5.00 -3.50 -62.645112 0 3 +1.0000
iter: 43 09:07:01 -5.74 -3.65 -62.645155 0 2 +1.0000
iter: 44 09:07:13 -5.91 -3.65 -62.645086 0 2 +1.0000
iter: 45 09:07:18 -4.68 -3.70 -62.645175 0 4 +1.0000
iter: 46 09:07:30 -5.38 -3.54 -62.645144 0 3 +1.0000
iter: 47 09:07:34 -5.56 -3.60 -62.645167 0 3 +1.0000
iter: 48 09:07:46 -5.16 -3.70 -62.645195 0 3 +1.0000
iter: 49 09:07:59 -5.08 -3.55 -62.645143 0 3 +1.0000
iter: 50 09:08:11 -5.12 -3.71 -62.645132 0 3 +1.0000
iter: 51 09:08:22 -5.33 -3.76 -62.645170 0 2 +1.0000
iter: 52 09:08:35 -5.59 -3.69 -62.645143 0 2 +1.0000
iter: 53 09:08:47 -5.62 -3.62 -62.645152 0 3 +1.0000
iter: 54 09:08:59 -5.80 -3.57 -62.645188 0 2 +1.0000
iter: 55 09:09:11 -5.42 -3.52 -62.645181 0 3 +1.0000
iter: 56 09:09:23 -5.27 -3.57 -62.645178 0 3 +1.0000
iter: 57 09:09:28 -5.68 -3.46 -62.645204 0 3 +1.0000
iter: 58 09:09:32 -6.08 -3.54 -62.645175 0 2 +1.0000
iter: 59 09:09:36 -4.83 -3.55 -62.645145 0 4 +1.0000
iter: 60 09:09:49 -5.30 -3.68 -62.645143 0 3 +1.0000
iter: 61 09:10:00 -5.53 -3.69 -62.645139 0 3 +1.0000
iter: 62 09:10:13 -4.28 -3.71 -62.645192 0 4 +1.0000
iter: 63 09:10:25 -4.57 -3.42 -62.645119 0 4 +1.0000
iter: 64 09:10:37 -4.91 -3.70 -62.645140 0 3 +1.0000
iter: 65 09:10:49 -5.25 -3.75 -62.645153 0 3 +1.0000
iter: 66 09:10:54 -4.63 -3.84 -62.645171 0 4 +1.0000
iter: 67 09:11:06 -5.32 -3.64 -62.645155 0 3 +1.0000
iter: 68 09:11:10 -5.34 -3.75 -62.645137 0 3 +1.0000
iter: 69 09:11:22 -5.59 -4.08 -62.645125 0 2 +1.0000
iter: 70 09:11:34 -5.99 -4.23 -62.645166 0 1 +1.0000
iter: 71 09:11:38 -5.87 -4.18 -62.645133 0 2 +1.0000
iter: 72 09:11:43 -5.74 -4.04 -62.645147 0 2 +1.0000
iter: 73 09:11:55 -6.11 -3.90 -62.645180 0 2 +1.0000
iter: 74 09:12:07 -6.49 -3.92 -62.645154 0 2 +1.0000
iter: 75 09:12:11 -6.61 -3.89 -62.645171 0 2 +1.0000
iter: 76 09:12:16 -6.43 -3.85 -62.645160 0 2 +1.0000
iter: 77 09:12:20 -5.67 -3.80 -62.645166 0 3 +1.0000
iter: 78 09:12:24 -6.40 -3.98 -62.645142 0 2 +1.0000
iter: 79 09:12:29 -5.78 -3.96 -62.645156 0 3 +1.0000
iter: 80 09:12:33 -6.11 -4.06 -62.645176 0 2 +1.0000
iter: 81 09:12:45 -6.47 -4.06 -62.645154 0 2 +1.0000
iter: 82 09:12:49 -6.96 -4.08 -62.645175 0 1 +1.0000
iter: 83 09:12:53 -6.27 -4.09 -62.645164 0 2 +1.0000
iter: 84 09:13:05 -5.96 -4.08 -62.645160 0 3 +1.0000
iter: 85 09:13:10 -6.53 -4.19 -62.645135 0 1 +1.0000
iter: 86 09:13:14 -6.98 -4.14 -62.645179 0 2 +1.0000
iter: 87 09:13:18 -7.37 -4.15 -62.645123 0 1 +1.0000
iter: 88 09:13:23 -6.86 -4.13 -62.645188 0 2 +1.0000
iter: 89 09:13:27 -6.97 -4.10 -62.645154 0 2 +1.0000
iter: 90 09:13:31 -5.99 -4.15 -62.645175 0 3 +1.0000
iter: 91 09:13:36 -6.66 -4.11 -62.645143 0 2 +1.0000
iter: 92 09:13:40 -5.99 -4.10 -62.645150 0 3 +1.0000
iter: 93 09:13:51 -6.52 -4.08 -62.645110 0 2 +1.0000
iter: 94 09:13:56 -7.00 -4.15 -62.645082 0 1 +1.0000
iter: 95 09:14:00 -6.75 -4.19 -62.645149 0 2 +1.0000
iter: 96 09:14:04 -7.35 -4.24 -62.645170 0 2 +1.0000
iter: 97 09:14:09 -6.65 -4.24 -62.645114 0 2 +1.0000
iter: 98 09:14:13 -7.38 -4.22 -62.645212 0 1 +1.0000
iter: 99 09:14:17 -7.08 -4.23 -62.645168 0 2 +1.0000
iter: 100 09:14:21 -6.44 -4.26 -62.645096 0 2 +1.0000
iter: 101 09:14:26 -5.79 -4.24 -62.645180 0 3 +1.0000
iter: 102 09:14:30 -6.25 -4.21 -62.645182 0 1 +1.0000
iter: 103 09:14:34 -5.61 -4.11 -62.645131 0 3 +1.0000
iter: 104 09:14:39 -6.35 -4.35 -62.645187 0 2 +1.0000
iter: 105 09:14:43 -6.90 -4.32 -62.645246 0 1 +1.0000
iter: 106 09:14:47 -6.19 -4.35 -62.645208 0 2 +1.0000
iter: 107 09:14:52 -6.77 -4.33 -62.645126 0 2 +1.0000
iter: 108 09:14:56 -6.60 -4.40 -62.645133 0 2 +1.0000
iter: 109 09:15:00 -7.08 -4.39 -62.645186 0 2 +1.0000
iter: 110 09:15:05 -6.75 -4.60 -62.645194 0 2 +1.0000
iter: 111 09:15:09 -7.23 -5.02 -62.645126 0 1 +1.0000
iter: 112 09:15:13 -7.22 -4.98 -62.645191 0 1 +1.0000
iter: 113 09:15:25 -7.32 -4.73 -62.645084 0 1 +1.0000
iter: 114 09:15:29 -7.76 -4.82 -62.645148 0 1 +1.0000
------------------------------------
Converged After 114 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +81.649854
Potential: -85.534300
External: +0.000000
XC: -60.158940
Entropy (-ST): -0.000000
Local: +1.398238
-------------------------
Free Energy: -62.645148
Zero Kelvin: -62.645148
Fermi Level: -11.84094
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.79919 1.00000 -37.22859 1.00000
1 -30.68557 1.00000 -30.45537 1.00000
2 -27.94249 1.00000 -27.75463 1.00000
3 -27.50182 1.00000 -27.23278 1.00000
4 -24.94774 1.00000 -24.76756 1.00000
5 -23.93225 1.00000 -23.73033 1.00000
6 -22.43708 1.00000 -22.29240 1.00000
7 -20.83651 1.00000 -20.66636 1.00000
8 -20.45002 1.00000 -20.31772 1.00000
9 -19.58151 1.00000 -18.98738 1.00000
10 -19.02575 1.00000 -18.92817 1.00000
11 -18.78163 1.00000 -18.70584 1.00000
12 -18.12635 1.00000 -18.02648 1.00000
13 -17.18684 1.00000 -17.07653 1.00000
14 -16.45571 1.00000 -16.41040 1.00000
15 -16.20616 1.00000 -15.64656 1.00000
16 -13.57803 1.00000 -13.72235 1.00000
17 -13.06779 1.00000 -10.61408 0.00000
18 -6.74507 0.00000 -6.34646 0.00000
19 -6.56849 0.00000 -6.11449 0.00000
20 -3.37241 0.00000 -3.26455 0.00000
21 -2.82561 0.00000 -2.62772 0.00000
22 -2.71526 0.00000 -2.46625 0.00000
23 -2.43335 0.00000 -2.34188 0.00000
24 -1.59092 0.00000 -1.43245 0.00000
25 -1.39969 0.00000 -1.30219 0.00000
26 -1.28382 0.00000 -1.14539 0.00000
27 -0.42765 0.00000 -0.35306 0.00000
28 -0.31360 0.00000 -0.18967 0.00000
29 -0.18697 0.00000 -0.11951 0.00000
30 0.02269 0.00000 0.17911 0.00000
31 0.29638 0.00000 0.40792 0.00000
32 0.54823 0.00000 0.62387 0.00000
33 0.83393 0.00000 0.92525 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.352, 5.571, 3.472): 6.129 -5.600
1 ( 2.138, 3.459, 3.973): 4.907 -4.647
2 ( 4.985, 5.669, 3.550): 4.838 -4.596
3 ( 4.931, 2.926, 4.180): 3.531 -3.011
4 ( 5.231, 3.401, 4.431): 5.047 -4.847
5 ( 5.132, 4.537, 3.985): 5.228 -5.057
6 ( 4.054, 4.913, 3.761): 5.167 -5.032
7 ( 3.213, 3.048, 4.306): 5.215 -5.041
8 ( 2.928, 5.274, 3.425): 6.179 -5.873
9 ( 3.337, 1.906, 4.640): 4.937 -4.591
10 ( 6.209, 4.102, 4.209): 4.983 -4.612
11 ( 5.417, 2.263, 4.791): 4.893 -4.575
12 ( 2.767, 6.033, 3.166): 6.077 -5.611
13 ( 3.123, 4.142, 3.894): 5.184 -5.051
14 ( 4.321, 2.650, 4.546): 5.115 -4.914
15 ( 2.498, 5.423, 2.984): 6.073 -5.553
16 ( 4.593, 4.685, 3.647): 3.418 -2.918
17 ( 3.170, 3.400, 3.884): 3.453 -2.954
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.251, 5.508, 3.188): 6.228 -5.712
1 ( 4.989, 5.670, 3.533): 4.849 -4.608
2 ( 2.131, 3.451, 3.954): 4.925 -4.668
3 ( 5.259, 3.386, 4.340): 5.120 -4.930
4 ( 4.307, 2.630, 4.505): 5.151 -4.955
5 ( 3.227, 3.050, 4.353): 5.151 -4.967
6 ( 3.133, 4.127, 3.843): 5.215 -5.086
7 ( 4.057, 4.903, 3.708): 5.205 -5.073
8 ( 2.917, 5.194, 3.183): 5.769 -5.380
9 ( 6.205, 4.106, 4.221): 4.975 -4.600
10 ( 5.102, 4.566, 4.160): 4.886 -4.658
11 ( 5.433, 2.239, 4.771): 4.923 -4.610
12 ( 2.759, 6.033, 3.137): 6.091 -5.637
13 ( 3.338, 1.913, 4.650): 4.932 -4.585
14 ( 5.112, 4.325, 3.668): 3.744 -3.326
15 ( 2.785, 5.384, 3.655): 5.285 -4.762
16 ( 3.499, 2.887, 4.068): 3.422 -2.940
--------------------------------------------------
Total SIC energy : 11.26430
Stabilizing potential: 0.00000
Center of Charge: [ 4.16973622 4.3115141 3.96075023]
Total Magnetic Moment: 1.000000
Spin contamination: 0.197661 electrons
Local Magnetic Moments:
0 -0.0996827885159
1 0.377486259749
2 -0.056372118853
3 0.123691024618
4 0.116343379293
5 0.191971388254
6 0.00186029631321
7 -0.0113158226846
8 0.00059239307128
9 -0.00450812350613
10 -0.0060078050833
11 -0.00125737023435
12 0.367199287579
Forces in eV/Ang:
0 C -0.23611 0.25359 0.13678
1 C -0.18289 0.14515 0.13437
2 C -0.04208 -0.02157 0.38271
3 C -0.05429 -0.19574 0.06686
4 C -0.03287 -0.06643 -0.33280
5 C 0.02399 -0.11539 0.03384
6 H 0.25409 0.03047 0.03394
7 H 0.05147 0.29204 -0.13377
8 H 0.05545 -0.08213 -0.02060
9 H 0.05211 -0.33225 0.15655
10 H -0.13895 -0.15121 0.05285
11 H -0.09300 0.04125 -0.17057
12 O -0.16345 0.36721 -0.00497
Positions:
0 C 3.6237 2.5072 4.4526
1 C 4.9974 2.7507 4.5311
2 C 5.5297 4.0085 4.1578
3 C 4.7560 5.0215 3.7153
4 C 3.3934 4.7289 3.6660
5 C 2.8229 3.4963 4.0118
6 H 3.1688 1.5870 4.7495
7 H 5.6448 1.9798 4.9224
8 H 6.5708 4.1747 4.2597
9 H 5.1158 5.9941 3.4033
10 H 1.7634 3.4222 3.9064
11 H 2.9240 6.4269 3.0370
12 O 2.5374 5.5673 3.2418
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OC CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 09:16:15 +0.23 -62.111736 0 14 +1.0000
iter: 2 09:16:27 -1.02 -1.62 -62.814844 0 4 +1.0000
iter: 3 09:16:40 -1.92 -1.58 -62.909748 0 6 +1.0000
iter: 4 09:17:00 -0.88 -1.50 -62.529053 0 8 +1.0000
iter: 5 09:17:12 -1.55 -2.45 -62.654146 0 5 +1.0000
iter: 6 09:17:25 -1.95 -2.15 -62.688185 0 5 +1.0000
iter: 7 09:17:37 -2.47 -1.97 -62.690309 0 4 +1.0000
iter: 8 09:18:04 -2.58 -2.00 -62.670224 0 6 +1.0000
iter: 9 09:18:16 -2.43 -2.14 -62.655393 0 5 +1.0000
iter: 10 09:18:29 -2.52 -2.41 -62.653490 0 5 +1.0000
iter: 11 09:18:41 -2.34 -2.59 -62.653747 0 6 +1.0000
iter: 12 09:18:53 -2.66 -2.51 -62.657020 0 5 +1.0000
iter: 13 09:19:06 -3.05 -2.62 -62.659561 0 3 +1.0000
iter: 14 09:19:18 -3.48 -2.54 -62.660494 0 3 +1.0000
iter: 15 09:19:30 -3.23 -2.54 -62.657019 0 5 +1.0000
iter: 16 09:19:42 -3.79 -2.69 -62.657311 0 3 +1.0000
iter: 17 09:19:55 -3.15 -2.73 -62.659692 0 5 +1.0000
iter: 18 09:20:21 -3.00 -2.59 -62.664600 0 5 +1.0000
iter: 19 09:20:34 -2.87 -2.42 -62.655881 0 6 +1.0000
iter: 20 09:20:46 -3.25 -2.65 -62.661387 0 5 +1.0000
iter: 21 09:20:58 -4.06 -2.49 -62.660739 0 4 +1.0000
iter: 22 09:21:11 -3.99 -2.51 -62.658924 0 4 +1.0000
iter: 23 09:21:23 -2.49 -2.58 -62.652087 0 6 +1.0000
iter: 24 09:21:35 -3.15 -2.77 -62.655755 0 5 +1.0000
iter: 25 09:21:56 -3.36 -2.90 -62.656585 0 5 +1.0000
iter: 26 09:22:08 -3.89 -3.03 -62.657097 0 4 +1.0000
iter: 27 09:22:20 -3.23 -2.95 -62.655677 0 5 +1.0000
iter: 28 09:22:32 -3.58 -3.31 -62.656348 0 3 +1.0000
iter: 29 09:22:45 -3.42 -3.14 -62.656928 0 4 +1.0000
iter: 30 09:22:57 -3.64 -2.89 -62.656921 0 4 +1.0000
iter: 31 09:23:25 -3.76 -2.89 -62.656461 0 4 +1.0000
iter: 32 09:23:59 -4.09 -3.14 -62.656445 0 3 +1.0000
iter: 33 09:24:12 -4.44 -3.34 -62.656508 0 3 +1.0000
iter: 34 09:24:24 -4.32 -3.32 -62.656498 0 4 +1.0000
iter: 35 09:24:44 -4.59 -3.61 -62.656363 0 1 +1.0000
iter: 36 09:25:12 -4.78 -3.63 -62.656616 0 3 +1.0000
iter: 37 09:25:24 -5.37 -3.55 -62.656611 0 3 +1.0000
iter: 38 09:25:37 -5.62 -3.59 -62.656587 0 3 +1.0000
iter: 39 09:26:09 -5.43 -3.60 -62.656602 0 3 +1.0000
iter: 40 09:26:29 -4.29 -3.63 -62.656624 0 4 +1.0000
iter: 41 09:26:41 -4.99 -3.37 -62.656649 0 3 +1.0000
iter: 42 09:27:05 -4.01 -3.42 -62.656510 0 4 +1.0000
iter: 43 09:27:17 -4.77 -3.70 -62.656551 0 3 +1.0000
iter: 44 09:27:29 -5.37 -3.94 -62.656634 0 2 +1.0000
iter: 45 09:28:13 -5.36 -3.82 -62.656603 0 3 +1.0000
iter: 46 09:28:25 -5.44 -3.67 -62.656589 0 3 +1.0000
iter: 47 09:28:38 -6.08 -3.76 -62.656622 0 2 +1.0000
iter: 48 09:28:50 -6.30 -3.76 -62.656622 0 2 +1.0000
iter: 49 09:29:01 -6.16 -3.72 -62.656589 0 2 +1.0000
iter: 50 09:29:06 -5.25 -3.68 -62.656569 0 3 +1.0000
iter: 51 09:29:18 -5.75 -3.75 -62.656621 0 3 +1.0000
iter: 52 09:29:22 -6.03 -3.78 -62.656610 0 3 +1.0000
iter: 53 09:29:34 -5.95 -3.79 -62.656592 0 3 +1.0000
iter: 54 09:29:39 -6.03 -3.79 -62.656533 0 2 +1.0000
iter: 55 09:29:43 -6.27 -3.80 -62.656585 0 2 +1.0000
iter: 56 09:29:55 -5.93 -3.85 -62.656622 0 3 +1.0000
iter: 57 09:30:07 -5.92 -3.95 -62.656588 0 3 +1.0000
iter: 58 09:30:12 -6.16 -4.06 -62.656599 0 2 +1.0000
iter: 59 09:30:16 -6.44 -4.04 -62.656631 0 1 +1.0000
iter: 60 09:30:28 -5.09 -4.03 -62.656601 0 3 +1.0000
iter: 61 09:30:40 -5.57 -3.72 -62.656592 0 2 +1.0000
iter: 62 09:30:52 -5.47 -3.69 -62.656634 0 3 +1.0000
iter: 63 09:31:04 -5.57 -3.58 -62.656643 0 1 +1.0000
iter: 64 09:31:17 -5.64 -3.51 -62.656628 0 3 +1.0000
iter: 65 09:31:29 -5.57 -3.59 -62.656628 0 3 +1.0000
iter: 66 09:31:33 -5.16 -3.49 -62.656594 0 3 +1.0000
iter: 67 09:31:37 -5.48 -3.72 -62.656546 0 2 +1.0000
iter: 68 09:31:50 -4.82 -3.84 -62.656566 0 3 +1.0000
iter: 69 09:32:02 -5.05 -3.97 -62.656573 0 3 +1.0000
iter: 70 09:32:14 -5.77 -4.01 -62.656578 0 2 +1.0000
iter: 71 09:32:19 -5.90 -4.07 -62.656622 0 2 +1.0000
iter: 72 09:32:23 -5.96 -4.13 -62.656675 0 2 +1.0000
iter: 73 09:32:35 -6.34 -4.25 -62.656613 0 2 +1.0000
iter: 74 09:33:22 -6.37 -4.28 -62.656527 0 2 +1.0000
iter: 75 09:33:34 -5.81 -4.35 -62.656605 0 3 +1.0000
iter: 76 09:33:39 -6.35 -4.20 -62.656665 0 1 +1.0000
iter: 77 09:33:43 -5.65 -4.16 -62.656584 0 3 +1.0000
iter: 78 09:33:47 -6.35 -4.44 -62.656600 0 3 +1.0000
iter: 79 09:33:52 -6.94 -4.74 -62.656557 0 1 +1.0000
iter: 80 09:33:56 -7.44 -4.60 -62.656535 0 1 +1.0000
------------------------------------
Converged After 80 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +81.414305
Potential: -85.366966
External: +0.000000
XC: -60.107192
Entropy (-ST): -0.000000
Local: +1.403318
-------------------------
Free Energy: -62.656535
Zero Kelvin: -62.656535
Fermi Level: -11.83779
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.79476 1.00000 -37.22330 1.00000
1 -30.68946 1.00000 -30.45954 1.00000
2 -27.95472 1.00000 -27.76768 1.00000
3 -27.50049 1.00000 -27.23129 1.00000
4 -24.94900 1.00000 -24.76967 1.00000
5 -23.93487 1.00000 -23.72974 1.00000
6 -22.43488 1.00000 -22.28926 1.00000
7 -20.83458 1.00000 -20.66560 1.00000
8 -20.44501 1.00000 -20.31110 1.00000
9 -19.57411 1.00000 -18.99149 1.00000
10 -19.03324 1.00000 -18.92361 1.00000
11 -18.78730 1.00000 -18.71624 1.00000
12 -18.13681 1.00000 -18.04076 1.00000
13 -17.18978 1.00000 -17.07724 1.00000
14 -16.46674 1.00000 -16.42178 1.00000
15 -16.20065 1.00000 -15.64493 1.00000
16 -13.58304 1.00000 -13.72305 1.00000
17 -13.06350 1.00000 -10.61208 0.00000
18 -6.75072 0.00000 -6.34993 0.00000
19 -6.57000 0.00000 -6.11754 0.00000
20 -3.38961 0.00000 -3.28416 0.00000
21 -2.82999 0.00000 -2.65254 0.00000
22 -2.74488 0.00000 -2.48663 0.00000
23 -2.43952 0.00000 -2.33482 0.00000
24 -1.58676 0.00000 -1.42426 0.00000
25 -1.40595 0.00000 -1.30968 0.00000
26 -1.28640 0.00000 -1.15031 0.00000
27 -0.44463 0.00000 -0.37175 0.00000
28 -0.33087 0.00000 -0.20487 0.00000
29 -0.18034 0.00000 -0.11323 0.00000
30 0.02630 0.00000 0.18160 0.00000
31 0.29384 0.00000 0.40507 0.00000
32 0.54396 0.00000 0.61525 0.00000
33 0.83185 0.00000 0.92230 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.347, 5.568, 3.475): 6.129 -5.600
1 ( 2.134, 3.456, 3.964): 4.906 -4.644
2 ( 4.977, 5.664, 3.531): 4.839 -4.598
3 ( 4.917, 2.922, 4.197): 3.528 -3.007
4 ( 5.226, 3.407, 4.440): 5.045 -4.847
5 ( 5.128, 4.541, 3.987): 5.229 -5.058
6 ( 4.050, 4.909, 3.752): 5.169 -5.035
7 ( 3.208, 3.045, 4.307): 5.217 -5.043
8 ( 2.921, 5.268, 3.421): 6.176 -5.870
9 ( 3.336, 1.904, 4.644): 4.938 -4.591
10 ( 6.205, 4.111, 4.220): 4.980 -4.610
11 ( 5.415, 2.270, 4.805): 4.891 -4.574
12 ( 2.758, 6.022, 3.149): 6.075 -5.610
13 ( 3.119, 4.138, 3.893): 5.186 -5.054
14 ( 4.316, 2.654, 4.558): 5.113 -4.912
15 ( 2.483, 5.411, 2.987): 6.073 -5.551
16 ( 4.601, 4.679, 3.648): 3.417 -2.917
17 ( 3.164, 3.411, 3.884): 3.453 -2.952
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.240, 5.501, 3.193): 6.227 -5.711
1 ( 4.981, 5.666, 3.515): 4.849 -4.609
2 ( 2.127, 3.448, 3.944): 4.923 -4.665
3 ( 5.254, 3.393, 4.353): 5.115 -4.926
4 ( 4.302, 2.633, 4.516): 5.150 -4.955
5 ( 3.220, 3.047, 4.355): 5.154 -4.971
6 ( 3.130, 4.124, 3.843): 5.217 -5.089
7 ( 4.053, 4.899, 3.699): 5.205 -5.073
8 ( 2.905, 5.184, 3.179): 5.762 -5.370
9 ( 6.201, 4.114, 4.232): 4.972 -4.598
10 ( 5.096, 4.573, 4.159): 4.892 -4.666
11 ( 5.430, 2.246, 4.785): 4.921 -4.609
12 ( 2.751, 6.023, 3.123): 6.090 -5.639
13 ( 3.336, 1.911, 4.654): 4.933 -4.586
14 ( 5.109, 4.325, 3.672): 3.740 -3.323
15 ( 2.781, 5.379, 3.653): 5.291 -4.769
16 ( 3.499, 2.887, 4.077): 3.417 -2.934
--------------------------------------------------
Total SIC energy : 11.25832
Stabilizing potential: 0.00000
Center of Charge: [ 4.16443707 4.30434201 3.94447183]
Total Magnetic Moment: 1.000000
Spin contamination: 0.198292 electrons
Local Magnetic Moments:
0 -0.100611974661
1 0.377886216316
2 -0.0564867486554
3 0.122883861245
4 0.116163037926
5 0.193529056681
6 0.00190053805644
7 -0.0113512644941
8 0.000575630216483
9 -0.00448875831228
10 -0.00608849401963
11 -0.001655554988
12 0.36774445469
Forces in eV/Ang:
0 C -0.19863 0.25483 0.10544
1 C -0.10160 0.19298 0.14691
2 C -0.03906 -0.11533 0.35383
3 C -0.06238 -0.15268 0.03214
4 C -0.08797 -0.01853 -0.32308
5 C -0.00462 -0.13034 0.03589
6 H 0.24400 0.02777 0.05424
7 H 0.00326 0.29470 -0.12871
8 H 0.01118 -0.09219 -0.01344
9 H 0.07449 -0.31814 0.17921
10 H -0.09934 -0.17322 0.08033
11 H -0.11479 0.04938 -0.10141
12 O -0.06515 0.34805 -0.12044
Positions:
0 C 3.6208 2.5082 4.4611
1 C 4.9940 2.7581 4.5456
2 C 5.5257 4.0161 4.1675
3 C 4.7501 5.0181 3.7052
4 C 3.3876 4.7242 3.6591
5 C 2.8180 3.4934 4.0113
6 H 3.1712 1.5833 4.7520
7 H 5.6463 1.9900 4.9357
8 H 6.5676 4.1850 4.2707
9 H 5.1051 5.9863 3.3778
10 H 1.7607 3.4165 3.8894
11 H 2.9192 6.4128 2.9998
12 O 2.5291 5.5627 3.2394
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OC CCH H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 09:34:38 +0.20 -62.123381 0 14 +1.0000
iter: 2 09:34:50 -1.02 -1.60 -62.819208 0 4 +1.0000
iter: 3 09:35:03 -1.92 -1.56 -62.913682 0 6 +1.0000
iter: 4 09:35:23 -0.90 -1.48 -62.543292 0 8 +1.0000
iter: 5 09:35:36 -1.58 -2.46 -62.664707 0 5 +1.0000
iter: 6 09:35:48 -1.98 -2.15 -62.696979 0 5 +1.0000
iter: 7 09:36:00 -2.50 -1.97 -62.697452 0 4 +1.0000
iter: 8 09:36:20 -2.57 -2.01 -62.678604 0 6 +1.0000
iter: 9 09:36:33 -2.87 -2.16 -62.673433 0 5 +1.0000
iter: 10 09:37:00 -2.23 -2.29 -62.661863 0 6 +1.0000
iter: 11 09:37:12 -2.83 -2.58 -62.668073 0 5 +1.0000
iter: 12 09:37:24 -3.19 -2.60 -62.666484 0 5 +1.0000
iter: 13 09:37:36 -2.91 -2.91 -62.667164 0 5 +1.0000
iter: 14 09:37:49 -3.05 -2.80 -62.668514 0 4 +1.0000
iter: 15 09:38:09 -3.30 -2.69 -62.668600 0 5 +1.0000
iter: 16 09:38:36 -3.45 -2.74 -62.670589 0 5 +1.0000
iter: 17 09:38:56 -3.76 -2.66 -62.669561 0 5 +1.0000
iter: 18 09:39:30 -3.65 -2.66 -62.671707 0 5 +1.0000
iter: 19 09:39:43 -3.67 -2.57 -62.670373 0 5 +1.0000
iter: 20 09:39:55 -4.01 -2.60 -62.670948 0 4 +1.0000
iter: 21 09:40:29 -4.11 -2.58 -62.670317 0 4 +1.0000
iter: 22 09:40:41 -3.06 -2.60 -62.665883 0 6 +1.0000
iter: 23 09:40:54 -3.25 -2.80 -62.666526 0 4 +1.0000
iter: 24 09:41:06 -3.52 -2.85 -62.667606 0 5 +1.0000
iter: 25 09:41:26 -4.05 -2.85 -62.667766 0 4 +1.0000
iter: 26 09:41:54 -4.30 -2.88 -62.667773 0 3 +1.0000
iter: 27 09:42:07 -3.81 -2.90 -62.668010 0 5 +1.0000
iter: 28 09:42:19 -4.42 -2.98 -62.668034 0 3 +1.0000
iter: 29 09:42:31 -3.72 -2.96 -62.668483 0 4 +1.0000
iter: 30 09:42:43 -4.18 -2.86 -62.668702 0 3 +1.0000
iter: 31 09:42:56 -4.33 -2.80 -62.668535 0 5 +1.0000
iter: 32 09:43:08 -4.76 -2.81 -62.668457 0 4 +1.0000
iter: 33 09:43:40 -5.21 -2.82 -62.668521 0 4 +1.0000
iter: 34 09:43:52 -4.92 -2.82 -62.668722 0 3 +1.0000
iter: 35 09:44:04 -3.22 -2.79 -62.667655 0 5 +1.0000
iter: 36 09:44:16 -3.73 -2.88 -62.668572 0 5 +1.0000
iter: 37 09:44:28 -3.85 -2.82 -62.667896 0 5 +1.0000
iter: 38 09:44:41 -2.65 -2.90 -62.668078 0 6 +1.0000
iter: 39 09:44:53 -3.24 -2.78 -62.669883 0 3 +1.0000
iter: 40 09:45:05 -3.42 -2.71 -62.670963 0 4 +1.0000
iter: 41 09:45:17 -3.40 -2.63 -62.668983 0 5 +1.0000
iter: 42 09:45:44 -3.33 -2.77 -62.667710 0 5 +1.0000
iter: 43 09:45:56 -3.20 -2.95 -62.667082 0 5 +1.0000
iter: 44 09:46:09 -3.47 -3.25 -62.667514 0 4 +1.0000
iter: 45 09:46:21 -3.93 -3.25 -62.667755 0 4 +1.0000
iter: 46 09:46:33 -3.99 -3.42 -62.667883 0 4 +1.0000
iter: 47 09:46:45 -4.50 -3.37 -62.667972 0 3 +1.0000
iter: 48 09:47:08 -4.08 -3.34 -62.667829 0 4 +1.0000
iter: 49 09:47:21 -4.31 -3.85 -62.667914 0 3 +1.0000
iter: 50 09:47:33 -4.64 -3.77 -62.667827 0 3 +1.0000
iter: 51 09:47:59 -4.54 -3.82 -62.667961 0 4 +1.0000
iter: 52 09:48:12 -4.90 -3.56 -62.667935 0 3 +1.0000
iter: 53 09:48:32 -5.01 -3.50 -62.667882 0 3 +1.0000
iter: 54 09:48:52 -5.44 -3.62 -62.667834 0 2 +1.0000
iter: 55 09:49:20 -4.64 -3.66 -62.667880 0 4 +1.0000
iter: 56 09:49:32 -5.04 -3.75 -62.667983 0 3 +1.0000
iter: 57 09:49:44 -4.54 -3.76 -62.667886 0 4 +1.0000
iter: 58 09:49:57 -5.18 -3.64 -62.667950 0 3 +1.0000
iter: 59 09:50:09 -4.88 -3.74 -62.667966 0 3 +1.0000
iter: 60 09:50:21 -5.44 -3.89 -62.667879 0 3 +1.0000
iter: 61 09:50:25 -5.86 -3.89 -62.667853 0 2 +1.0000
iter: 62 09:50:37 -6.04 -3.84 -62.667940 0 3 +1.0000
iter: 63 09:50:41 -5.40 -3.88 -62.667954 0 3 +1.0000
iter: 64 09:50:46 -5.80 -3.92 -62.667882 0 3 +1.0000
iter: 65 09:50:50 -5.83 -3.94 -62.667857 0 2 +1.0000
iter: 66 09:50:54 -4.70 -3.91 -62.667939 0 4 +1.0000
iter: 67 09:51:06 -4.42 -3.77 -62.667868 0 4 +1.0000
iter: 68 09:51:18 -5.30 -3.85 -62.667957 0 3 +1.0000
iter: 69 09:51:22 -5.85 -3.91 -62.667945 0 3 +1.0000
iter: 70 09:51:27 -5.13 -4.03 -62.667877 0 3 +1.0000
iter: 71 09:51:38 -4.97 -3.74 -62.667971 0 3 +1.0000
iter: 72 09:51:50 -5.61 -4.09 -62.667948 0 1 +1.0000
iter: 73 09:52:02 -5.11 -4.10 -62.667850 0 3 +1.0000
iter: 74 09:52:14 -5.87 -3.90 -62.667895 0 2 +1.0000
iter: 75 09:52:19 -6.16 -3.84 -62.667970 0 2 +1.0000
iter: 76 09:52:23 -6.69 -3.92 -62.667942 0 2 +1.0000
iter: 77 09:52:27 -5.21 -3.95 -62.667951 0 3 +1.0000
iter: 78 09:52:32 -5.93 -4.15 -62.667883 0 2 +1.0000
iter: 79 09:52:44 -6.35 -4.18 -62.667859 0 2 +1.0000
iter: 80 09:52:48 -6.01 -4.20 -62.667899 0 3 +1.0000
iter: 81 09:52:53 -6.09 -4.19 -62.667890 0 2 +1.0000
iter: 82 09:52:57 -6.45 -4.23 -62.667940 0 1 +1.0000
iter: 83 09:53:01 -6.03 -4.19 -62.667925 0 3 +1.0000
iter: 84 09:53:06 -6.67 -4.31 -62.667888 0 2 +1.0000
iter: 85 09:53:10 -7.20 -4.32 -62.667804 0 1 +1.0000
iter: 86 09:53:14 -7.47 -4.33 -62.667869 0 1 +1.0000
------------------------------------
Converged After 86 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +81.075353
Potential: -85.116897
External: +0.000000
XC: -60.033129
Entropy (-ST): -0.000000
Local: +1.406804
-------------------------
Free Energy: -62.667869
Zero Kelvin: -62.667869
Fermi Level: -11.83554
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.79038 1.00000 -37.21697 1.00000
1 -30.68678 1.00000 -30.45677 1.00000
2 -27.95847 1.00000 -27.77098 1.00000
3 -27.49920 1.00000 -27.22964 1.00000
4 -24.95027 1.00000 -24.76994 1.00000
5 -23.93783 1.00000 -23.72910 1.00000
6 -22.43357 1.00000 -22.28571 1.00000
7 -20.83812 1.00000 -20.66957 1.00000
8 -20.44375 1.00000 -20.30750 1.00000
9 -19.56707 1.00000 -18.99073 1.00000
10 -19.03353 1.00000 -18.92239 1.00000
11 -18.79312 1.00000 -18.72618 1.00000
12 -18.14264 1.00000 -18.05003 1.00000
13 -17.19482 1.00000 -17.07857 1.00000
14 -16.47328 1.00000 -16.42801 1.00000
15 -16.19165 1.00000 -15.64381 1.00000
16 -13.58114 1.00000 -13.71898 1.00000
17 -13.05878 1.00000 -10.61230 0.00000
18 -6.75359 0.00000 -6.35559 0.00000
19 -6.57531 0.00000 -6.12007 0.00000
20 -3.40963 0.00000 -3.30689 0.00000
21 -2.84216 0.00000 -2.67606 0.00000
22 -2.77296 0.00000 -2.51453 0.00000
23 -2.43458 0.00000 -2.31631 0.00000
24 -1.58166 0.00000 -1.41455 0.00000
25 -1.41188 0.00000 -1.31719 0.00000
26 -1.28638 0.00000 -1.15374 0.00000
27 -0.46040 0.00000 -0.38734 0.00000
28 -0.34370 0.00000 -0.21709 0.00000
29 -0.17235 0.00000 -0.10579 0.00000
30 0.03244 0.00000 0.18646 0.00000
31 0.29314 0.00000 0.40386 0.00000
32 0.54000 0.00000 0.60678 0.00000
33 0.83061 0.00000 0.92057 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.345, 5.569, 3.477): 6.126 -5.595
1 ( 2.131, 3.451, 3.954): 4.906 -4.643
2 ( 4.969, 5.659, 3.510): 4.842 -4.602
3 ( 4.905, 2.922, 4.216): 3.523 -3.002
4 ( 5.223, 3.415, 4.449): 5.047 -4.850
5 ( 5.123, 4.545, 3.987): 5.229 -5.059
6 ( 4.044, 4.904, 3.741): 5.171 -5.038
7 ( 3.202, 3.043, 4.309): 5.217 -5.043
8 ( 2.915, 5.264, 3.414): 6.175 -5.869
9 ( 3.336, 1.903, 4.649): 4.938 -4.590
10 ( 6.202, 4.120, 4.231): 4.976 -4.608
11 ( 5.414, 2.279, 4.820): 4.891 -4.575
12 ( 2.751, 6.013, 3.130): 6.073 -5.610
13 ( 3.113, 4.136, 3.891): 5.186 -5.054
14 ( 4.312, 2.659, 4.571): 5.110 -4.910
15 ( 2.467, 5.401, 2.990): 6.073 -5.549
16 ( 4.606, 4.673, 3.648): 3.417 -2.916
17 ( 3.158, 3.420, 3.885): 3.452 -2.949
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.230, 5.499, 3.196): 6.227 -5.711
1 ( 4.973, 5.660, 3.495): 4.850 -4.611
2 ( 2.124, 3.442, 3.934): 4.924 -4.664
3 ( 5.250, 3.402, 4.366): 5.112 -4.924
4 ( 4.299, 2.639, 4.529): 5.148 -4.953
5 ( 3.214, 3.046, 4.357): 5.154 -4.971
6 ( 3.124, 4.121, 3.841): 5.218 -5.089
7 ( 4.048, 4.893, 3.687): 5.206 -5.074
8 ( 2.892, 5.175, 3.173): 5.750 -5.355
9 ( 6.197, 4.124, 4.244): 4.968 -4.596
10 ( 5.089, 4.580, 4.157): 4.894 -4.668
11 ( 5.429, 2.255, 4.799): 4.920 -4.609
12 ( 2.745, 6.014, 3.108): 6.087 -5.637
13 ( 3.336, 1.910, 4.660): 4.932 -4.584
14 ( 5.107, 4.323, 3.676): 3.740 -3.323
15 ( 2.779, 5.377, 3.648): 5.303 -4.783
16 ( 3.497, 2.888, 4.086): 3.413 -2.928
--------------------------------------------------
Total SIC energy : 11.25691
Stabilizing potential: 0.00000
Center of Charge: [ 4.15996851 4.29699043 3.92771336]
Total Magnetic Moment: 1.000000
Spin contamination: 0.198847 electrons
Local Magnetic Moments:
0 -0.100930165764
1 0.378154093716
2 -0.0567564642381
3 0.122956027896
4 0.116197025815
5 0.193939623932
6 0.00192275051889
7 -0.0113793965836
8 0.000578485800337
9 -0.00447630921662
10 -0.00611525124756
11 -0.00202550881145
12 0.367935088184
Forces in eV/Ang:
0 C -0.18365 0.27231 0.08469
1 C -0.09446 0.20861 0.12557
2 C -0.05761 -0.15858 0.32669
3 C -0.04710 -0.13064 0.00215
4 C -0.11289 -0.00116 -0.28122
5 C 0.03059 -0.15960 0.02798
6 H 0.24100 0.05387 0.06495
7 H -0.03232 0.30331 -0.11066
8 H -0.04430 -0.08886 -0.00366
9 H 0.10644 -0.28562 0.18510
10 H -0.10613 -0.19164 0.09980
11 H -0.13743 0.02519 -0.03526
12 O -0.01720 0.34131 -0.22129
Positions:
0 C 3.6188 2.5097 4.4690
1 C 4.9909 2.7662 4.5597
2 C 5.5208 4.0237 4.1757
3 C 4.7433 5.0141 3.6923
4 C 3.3809 4.7196 3.6505
5 C 2.8133 3.4902 4.0107
6 H 3.1745 1.5800 4.7547
7 H 5.6483 2.0008 4.9510
8 H 6.5628 4.1952 4.2824
9 H 5.0948 5.9777 3.3517
10 H 1.7585 3.4088 3.8727
11 H 2.9143 6.4001 2.9622
12 O 2.5213 5.5592 3.2340
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OC CC H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 09:54:11 +0.24 -62.074038 0 14 +1.0000
iter: 2 09:54:24 -0.99 -1.58 -62.844369 0 4 +1.0000
iter: 3 09:54:36 -1.88 -1.53 -62.947710 0 6 +1.0000
iter: 4 09:54:57 -0.85 -1.46 -62.541369 0 8 +1.0000
iter: 5 09:55:09 -1.57 -2.47 -62.672961 0 5 +1.0000
iter: 6 09:55:21 -1.98 -2.16 -62.704885 0 5 +1.0000
iter: 7 09:55:34 -2.49 -1.97 -62.702857 0 5 +1.0000
iter: 8 09:55:54 -2.57 -2.03 -62.686537 0 6 +1.0000
iter: 9 09:56:13 -3.20 -2.18 -62.686614 0 4 +1.0000
iter: 10 09:56:40 -2.26 -2.23 -62.671784 0 6 +1.0000
iter: 11 09:56:53 -2.70 -2.62 -62.677520 0 5 +1.0000
iter: 12 09:57:05 -2.61 -2.47 -62.677908 0 6 +1.0000
iter: 13 09:57:17 -2.96 -2.57 -62.678368 0 5 +1.0000
iter: 14 09:57:30 -2.87 -2.67 -62.682185 0 5 +1.0000
iter: 15 09:57:50 -3.09 -2.49 -62.682519 0 4 +1.0000
iter: 16 09:58:02 -2.88 -2.49 -62.677378 0 6 +1.0000
iter: 17 09:58:15 -3.32 -2.65 -62.679949 0 5 +1.0000
iter: 18 09:58:41 -3.68 -2.61 -62.678967 0 4 +1.0000
iter: 19 09:58:54 -3.93 -2.65 -62.678748 0 4 +1.0000
iter: 20 09:59:22 -3.41 -2.65 -62.676692 0 6 +1.0000
iter: 21 09:59:56 -3.58 -2.74 -62.676990 0 4 +1.0000
iter: 22 10:00:09 -3.42 -2.77 -62.679044 0 6 +1.0000
iter: 23 10:00:21 -3.86 -2.73 -62.677995 0 5 +1.0000
iter: 24 10:00:33 -3.98 -2.77 -62.678544 0 5 +1.0000
iter: 25 10:00:52 -3.94 -2.71 -62.678108 0 5 +1.0000
iter: 26 10:01:05 -3.93 -2.72 -62.677794 0 5 +1.0000
iter: 27 10:01:17 -4.42 -2.80 -62.677659 0 4 +1.0000
iter: 28 10:01:29 -3.71 -2.82 -62.677020 0 4 +1.0000
iter: 29 10:01:42 -3.90 -2.83 -62.677140 0 4 +1.0000
iter: 30 10:01:54 -3.25 -2.87 -62.677659 0 5 +1.0000
iter: 31 10:02:06 -3.67 -2.83 -62.677077 0 5 +1.0000
iter: 32 10:02:18 -4.04 -2.95 -62.677733 0 4 +1.0000
iter: 33 10:02:47 -3.01 -2.86 -62.676880 0 5 +1.0000
iter: 34 10:02:59 -3.48 -2.89 -62.677417 0 5 +1.0000
iter: 35 10:03:11 -3.94 -3.06 -62.677460 0 4 +1.0000
iter: 36 10:03:31 -4.15 -3.22 -62.677657 0 4 +1.0000
iter: 37 10:03:44 -4.05 -3.13 -62.677627 0 4 +1.0000
iter: 38 10:04:03 -4.12 -3.07 -62.677715 0 4 +1.0000
iter: 39 10:04:15 -4.11 -3.06 -62.678051 0 4 +1.0000
iter: 40 10:04:28 -4.29 -2.94 -62.677970 0 4 +1.0000
iter: 41 10:04:40 -4.33 -2.93 -62.678108 0 4 +1.0000
iter: 42 10:05:03 -4.09 -2.92 -62.677446 0 4 +1.0000
iter: 43 10:05:15 -3.71 -3.08 -62.677113 0 4 +1.0000
iter: 44 10:05:27 -3.62 -3.36 -62.677269 0 4 +1.0000
iter: 45 10:05:40 -3.94 -3.24 -62.677405 0 4 +1.0000
iter: 46 10:05:52 -4.22 -3.25 -62.677419 0 4 +1.0000
iter: 47 10:06:04 -4.94 -3.46 -62.677458 0 1 +1.0000
iter: 48 10:06:16 -4.11 -3.50 -62.677527 0 4 +1.0000
iter: 49 10:06:29 -4.73 -3.27 -62.677480 0 3 +1.0000
iter: 50 10:07:01 -4.02 -3.36 -62.677342 0 4 +1.0000
iter: 51 10:07:13 -4.69 -3.77 -62.677482 0 3 +1.0000
iter: 52 10:07:33 -4.71 -3.77 -62.677477 0 3 +1.0000
iter: 53 10:07:45 -4.77 -3.49 -62.677532 0 3 +1.0000
iter: 54 10:07:57 -4.55 -3.33 -62.677417 0 4 +1.0000
iter: 55 10:08:10 -4.87 -3.63 -62.677429 0 3 +1.0000
iter: 56 10:08:22 -5.21 -3.84 -62.677507 0 2 +1.0000
iter: 57 10:08:26 -5.29 -3.87 -62.677424 0 3 +1.0000
iter: 58 10:08:39 -5.51 -3.88 -62.677436 0 2 +1.0000
iter: 59 10:08:51 -5.16 -3.84 -62.677459 0 3 +1.0000
iter: 60 10:09:03 -5.94 -4.00 -62.677426 0 3 +1.0000
iter: 61 10:09:07 -5.45 -4.16 -62.677437 0 3 +1.0000
iter: 62 10:09:19 -5.57 -4.04 -62.677444 0 2 +1.0000
iter: 63 10:09:31 -5.02 -3.90 -62.677443 0 3 +1.0000
iter: 64 10:09:43 -5.18 -4.16 -62.677466 0 3 +1.0000
iter: 65 10:09:55 -5.52 -3.88 -62.677434 0 3 +1.0000
iter: 66 10:09:59 -6.05 -4.08 -62.677433 0 2 +1.0000
iter: 67 10:10:04 -5.85 -4.30 -62.677432 0 2 +1.0000
iter: 68 10:10:15 -6.25 -4.73 -62.677441 0 1 +1.0000
iter: 69 10:10:20 -6.73 -4.66 -62.677493 0 1 +1.0000
iter: 70 10:10:24 -7.15 -4.66 -62.677478 0 1 +1.0000
iter: 71 10:10:28 -6.88 -4.78 -62.677456 0 2 +1.0000
iter: 72 10:10:33 -7.42 -4.83 -62.677459 0 1 +1.0000
------------------------------------
Converged After 72 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +80.693167
Potential: -84.833350
External: +0.000000
XC: -59.948245
Entropy (-ST): -0.000000
Local: +1.410969
-------------------------
Free Energy: -62.677459
Zero Kelvin: -62.677459
Fermi Level: -11.83587
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.78426 1.00000 -37.20087 1.00000
1 -30.68512 1.00000 -30.45441 1.00000
2 -27.95868 1.00000 -27.77011 1.00000
3 -27.49907 1.00000 -27.22815 1.00000
4 -24.94912 1.00000 -24.76588 1.00000
5 -23.94073 1.00000 -23.72678 1.00000
6 -22.43417 1.00000 -22.28145 1.00000
7 -20.84227 1.00000 -20.67288 1.00000
8 -20.44454 1.00000 -20.30544 1.00000
9 -19.56348 1.00000 -18.99129 1.00000
10 -19.03326 1.00000 -18.93869 1.00000
11 -18.79646 1.00000 -18.73226 1.00000
12 -18.14540 1.00000 -18.05488 1.00000
13 -17.19660 1.00000 -17.07610 1.00000
14 -16.47680 1.00000 -16.43135 1.00000
15 -16.18540 1.00000 -15.64692 1.00000
16 -13.57591 1.00000 -13.71388 1.00000
17 -13.05645 1.00000 -10.61530 0.00000
18 -6.75559 0.00000 -6.36072 0.00000
19 -6.58060 0.00000 -6.12286 0.00000
20 -3.43375 0.00000 -3.33388 0.00000
21 -2.85677 0.00000 -2.69994 0.00000
22 -2.80086 0.00000 -2.54113 0.00000
23 -2.42746 0.00000 -2.29855 0.00000
24 -1.57764 0.00000 -1.40717 0.00000
25 -1.42158 0.00000 -1.32653 0.00000
26 -1.28542 0.00000 -1.15757 0.00000
27 -0.47565 0.00000 -0.40189 0.00000
28 -0.35500 0.00000 -0.22854 0.00000
29 -0.16539 0.00000 -0.09900 0.00000
30 0.03794 0.00000 0.19011 0.00000
31 0.29280 0.00000 0.40351 0.00000
32 0.53503 0.00000 0.59739 0.00000
33 0.83074 0.00000 0.92028 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.344, 5.570, 3.476): 6.122 -5.589
1 ( 2.127, 3.445, 3.944): 4.906 -4.642
2 ( 4.961, 5.652, 3.488): 4.845 -4.606
3 ( 4.898, 2.926, 4.233): 3.519 -2.997
4 ( 5.219, 3.423, 4.459): 5.049 -4.853
5 ( 5.117, 4.548, 3.984): 5.229 -5.059
6 ( 4.038, 4.899, 3.728): 5.174 -5.041
7 ( 3.198, 3.041, 4.311): 5.216 -5.041
8 ( 2.909, 5.260, 3.404): 6.173 -5.865
9 ( 3.337, 1.902, 4.654): 4.937 -4.589
10 ( 6.197, 4.130, 4.241): 4.973 -4.607
11 ( 5.413, 2.289, 4.835): 4.888 -4.574
12 ( 2.744, 6.006, 3.110): 6.069 -5.606
13 ( 3.107, 4.133, 3.887): 5.186 -5.054
14 ( 4.309, 2.665, 4.582): 5.109 -4.909
15 ( 2.452, 5.394, 2.989): 6.078 -5.552
16 ( 4.604, 4.668, 3.644): 3.417 -2.914
17 ( 3.154, 3.424, 3.887): 3.450 -2.946
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.220, 5.500, 3.200): 6.229 -5.712
1 ( 4.964, 5.653, 3.473): 4.852 -4.615
2 ( 2.121, 3.436, 3.924): 4.924 -4.663
3 ( 5.245, 3.410, 4.378): 5.111 -4.924
4 ( 4.296, 2.644, 4.540): 5.147 -4.953
5 ( 3.208, 3.044, 4.359): 5.156 -4.974
6 ( 3.118, 4.118, 3.839): 5.218 -5.089
7 ( 4.042, 4.887, 3.672): 5.207 -5.075
8 ( 2.877, 5.167, 3.157): 5.702 -5.293
9 ( 6.192, 4.134, 4.255): 4.965 -4.595
10 ( 5.081, 4.586, 4.155): 4.888 -4.663
11 ( 5.429, 2.265, 4.814): 4.916 -4.606
12 ( 2.739, 6.007, 3.090): 6.082 -5.632
13 ( 3.337, 1.910, 4.665): 4.931 -4.582
14 ( 5.106, 4.320, 3.676): 3.746 -3.330
15 ( 2.782, 5.373, 3.642): 5.353 -4.844
16 ( 3.496, 2.889, 4.095): 3.407 -2.921
--------------------------------------------------
Total SIC energy : 11.25778
Stabilizing potential: 0.00000
Center of Charge: [ 4.15388699 4.2913223 3.91091292]
Total Magnetic Moment: 1.000000
Spin contamination: 0.199533 electrons
Local Magnetic Moments:
0 -0.100940451899
1 0.377579108023
2 -0.0573862902226
3 0.123507899493
4 0.116153505432
5 0.194151316776
6 0.0019484483137
7 -0.0114061582535
8 0.000607915194662
9 -0.0044733213855
10 -0.00614092868
11 -0.00231104517594
12 0.368710002385
Forces in eV/Ang:
0 C -0.17511 0.27877 0.06239
1 C -0.05235 0.18153 0.11356
2 C -0.05893 -0.20129 0.27939
3 C -0.02612 -0.13812 0.00646
4 C -0.13366 0.02284 -0.25774
5 C 0.04443 -0.16542 0.00659
6 H 0.23680 0.08680 0.07537
7 H -0.08769 0.33576 -0.12144
8 H -0.07536 -0.07368 -0.00178
9 H 0.13169 -0.24218 0.19348
10 H -0.10868 -0.21254 0.13094
11 H -0.16348 -0.03959 0.05229
12 O 0.03300 0.34474 -0.29635
Positions:
0 C 3.6183 2.5138 4.4808
1 C 4.9898 2.7784 4.5762
2 C 5.5158 4.0336 4.1864
3 C 4.7332 5.0057 3.6764
4 C 3.3699 4.7161 3.6402
5 C 2.8066 3.4872 4.0127
6 H 3.1851 1.5755 4.7613
7 H 5.6524 2.0147 4.9617
8 H 6.5571 4.2079 4.2974
9 H 5.0844 5.9625 3.3252
10 H 1.7570 3.3926 3.8542
11 H 2.9170 6.3905 2.9235
12 O 2.5168 5.5658 3.2301
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OH CC H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 10:11:07 +0.32 -61.929338 0 14 +1.0000
iter: 2 10:11:20 -0.89 -1.53 -62.870362 0 4 +1.0000
iter: 3 10:11:32 -1.80 -1.49 -62.989926 0 6 +1.0000
iter: 4 10:11:52 -0.90 -1.41 -62.556261 0 8 +1.0000
iter: 5 10:12:05 -1.55 -2.34 -62.678391 0 5 +1.0000
iter: 6 10:12:17 -1.87 -2.19 -62.719184 0 6 +1.0000
iter: 7 10:12:37 -2.34 -1.93 -62.737360 0 4 +1.0000
iter: 8 10:12:50 -2.81 -1.88 -62.745049 0 5 +1.0000
iter: 9 10:13:10 -2.14 -1.85 -62.694384 0 6 +1.0000
iter: 10 10:13:22 -2.22 -2.13 -62.684610 0 5 +1.0000
iter: 11 10:13:35 -1.84 -2.50 -62.686165 0 6 +1.0000
iter: 12 10:13:47 -2.25 -2.27 -62.700422 0 4 +1.0000
iter: 13 10:13:59 -2.10 -2.19 -62.685540 0 6 +1.0000
iter: 14 10:14:12 -2.92 -2.51 -62.691641 0 5 +1.0000
iter: 15 10:14:24 -3.23 -2.61 -62.690946 0 5 +1.0000
iter: 16 10:14:36 -3.45 -2.60 -62.690818 0 4 +1.0000
iter: 17 10:14:49 -2.26 -2.69 -62.696484 0 6 +1.0000
iter: 18 10:15:01 -3.00 -2.34 -62.695413 0 5 +1.0000
iter: 19 10:15:13 -2.34 -2.48 -62.687074 0 6 +1.0000
iter: 20 10:15:26 -3.07 -2.81 -62.691205 0 5 +1.0000
iter: 21 10:15:38 -3.13 -2.82 -62.690426 0 5 +1.0000
iter: 22 10:15:50 -3.39 -2.93 -62.690631 0 5 +1.0000
iter: 23 10:16:02 -3.64 -2.84 -62.690896 0 4 +1.0000
iter: 24 10:16:15 -2.84 -2.78 -62.689925 0 5 +1.0000
iter: 25 10:16:27 -3.61 -3.07 -62.690756 0 4 +1.0000
iter: 26 10:16:39 -4.24 -3.21 -62.690720 0 4 +1.0000
iter: 27 10:16:52 -4.81 -3.33 -62.690739 0 3 +1.0000
iter: 28 10:17:16 -4.02 -3.34 -62.690586 0 4 +1.0000
iter: 29 10:17:28 -4.64 -3.53 -62.690610 0 2 +1.0000
iter: 30 10:17:55 -4.51 -3.53 -62.690628 0 4 +1.0000
iter: 31 10:18:21 -5.24 -3.64 -62.690686 0 2 +1.0000
iter: 32 10:18:34 -4.58 -3.65 -62.690648 0 4 +1.0000
iter: 33 10:18:46 -5.28 -3.56 -62.690605 0 3 +1.0000
iter: 34 10:18:58 -5.32 -3.64 -62.690667 0 3 +1.0000
iter: 35 10:19:10 -4.65 -3.57 -62.690616 0 4 +1.0000
iter: 36 10:19:22 -5.28 -3.95 -62.690704 0 2 +1.0000
iter: 37 10:19:27 -4.90 -3.85 -62.690618 0 3 +1.0000
iter: 38 10:19:47 -5.37 -3.68 -62.690676 0 3 +1.0000
iter: 39 10:19:59 -5.97 -3.79 -62.690685 0 2 +1.0000
iter: 40 10:20:11 -6.27 -3.81 -62.690554 0 1 +1.0000
iter: 41 10:20:22 -5.27 -3.78 -62.690678 0 3 +1.0000
iter: 42 10:20:27 -5.90 -3.91 -62.690554 0 1 +1.0000
iter: 43 10:20:46 -5.08 -3.94 -62.690618 0 3 +1.0000
iter: 44 10:20:58 -5.90 -3.78 -62.690661 0 3 +1.0000
iter: 45 10:21:02 -5.60 -3.82 -62.690655 0 3 +1.0000
iter: 46 10:21:14 -6.01 -3.67 -62.690713 0 2 +1.0000
iter: 47 10:21:18 -5.94 -3.67 -62.690720 0 2 +1.0000
iter: 48 10:21:22 -5.84 -3.75 -62.690654 0 3 +1.0000
iter: 49 10:21:27 -4.60 -3.66 -62.690619 0 4 +1.0000
iter: 50 10:21:39 -5.10 -3.85 -62.690625 0 3 +1.0000
iter: 51 10:21:43 -5.23 -3.90 -62.690607 0 3 +1.0000
iter: 52 10:21:55 -5.94 -4.27 -62.690677 0 2 +1.0000
iter: 53 10:21:59 -6.24 -4.30 -62.690754 0 1 +1.0000
iter: 54 10:22:03 -5.93 -4.22 -62.690614 0 2 +1.0000
iter: 55 10:22:08 -6.56 -4.41 -62.690675 0 2 +1.0000
iter: 56 10:22:12 -7.00 -4.47 -62.690651 0 1 +1.0000
iter: 57 10:22:24 -7.03 -4.48 -62.690541 0 1 +1.0000
iter: 58 10:22:28 -6.28 -4.51 -62.690670 0 2 +1.0000
iter: 59 10:22:32 -6.44 -4.41 -62.690605 0 2 +1.0000
iter: 60 10:22:37 -6.68 -4.58 -62.690645 0 1 +1.0000
iter: 61 10:22:41 -6.70 -4.50 -62.690662 0 2 +1.0000
iter: 62 10:22:45 -6.81 -4.69 -62.690627 0 2 +1.0000
iter: 63 10:22:50 -6.90 -4.72 -62.690680 0 1 +1.0000
iter: 64 10:22:54 -6.54 -4.59 -62.690612 0 2 +1.0000
iter: 65 10:22:58 -7.30 -5.11 -62.690631 0 1 +1.0000
iter: 66 10:23:02 -7.83 -5.11 -62.690658 0 1 +1.0000
------------------------------------
Converged After 66 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +80.532649
Potential: -84.716364
External: +0.000000
XC: -59.920621
Entropy (-ST): -0.000000
Local: +1.413679
-------------------------
Free Energy: -62.690658
Zero Kelvin: -62.690658
Fermi Level: -11.84261
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.78404 1.00000 -37.20052 1.00000
1 -30.68888 1.00000 -30.45536 1.00000
2 -27.95523 1.00000 -27.76326 1.00000
3 -27.51106 1.00000 -27.23970 1.00000
4 -24.95681 1.00000 -24.77242 1.00000
5 -23.95457 1.00000 -23.73911 1.00000
6 -22.45076 1.00000 -22.29526 1.00000
7 -20.86710 1.00000 -20.69757 1.00000
8 -20.45361 1.00000 -20.31281 1.00000
9 -19.55857 1.00000 -18.97665 1.00000
10 -19.02254 1.00000 -18.94049 1.00000
11 -18.81295 1.00000 -18.74826 1.00000
12 -18.14977 1.00000 -18.06182 1.00000
13 -17.20613 1.00000 -17.07879 1.00000
14 -16.48037 1.00000 -16.43441 1.00000
15 -16.18178 1.00000 -15.65547 1.00000
16 -13.56008 1.00000 -13.70628 1.00000
17 -13.05812 1.00000 -10.62710 0.00000
18 -6.75819 0.00000 -6.36875 0.00000
19 -6.59094 0.00000 -6.12791 0.00000
20 -3.45481 0.00000 -3.35587 0.00000
21 -2.88157 0.00000 -2.71035 0.00000
22 -2.81216 0.00000 -2.57618 0.00000
23 -2.40576 0.00000 -2.26693 0.00000
24 -1.57302 0.00000 -1.39676 0.00000
25 -1.43217 0.00000 -1.33979 0.00000
26 -1.27812 0.00000 -1.15545 0.00000
27 -0.48960 0.00000 -0.41253 0.00000
28 -0.34863 0.00000 -0.22525 0.00000
29 -0.15754 0.00000 -0.09130 0.00000
30 0.04897 0.00000 0.20023 0.00000
31 0.29776 0.00000 0.40692 0.00000
32 0.53134 0.00000 0.58897 0.00000
33 0.83095 0.00000 0.92171 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.346, 5.584, 3.476): 6.120 -5.584
1 ( 2.123, 3.433, 3.935): 4.908 -4.643
2 ( 4.950, 5.641, 3.463): 4.851 -4.615
3 ( 4.896, 2.939, 4.253): 3.515 -2.991
4 ( 5.216, 3.434, 4.472): 5.055 -4.860
5 ( 5.110, 4.548, 3.978): 5.233 -5.064
6 ( 4.029, 4.891, 3.711): 5.180 -5.048
7 ( 3.194, 3.040, 4.316): 5.212 -5.038
8 ( 2.903, 5.262, 3.396): 6.170 -5.860
9 ( 3.343, 1.902, 4.663): 4.934 -4.586
10 ( 6.191, 4.142, 4.255): 4.972 -4.608
11 ( 5.415, 2.301, 4.849): 4.889 -4.577
12 ( 2.744, 6.005, 3.090): 6.069 -5.606
13 ( 3.096, 4.131, 3.881): 5.185 -5.052
14 ( 4.308, 2.673, 4.596): 5.106 -4.908
15 ( 2.438, 5.397, 2.990): 6.080 -5.551
16 ( 4.593, 4.664, 3.641): 3.413 -2.908
17 ( 3.149, 3.426, 3.898): 3.442 -2.936
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.213, 5.511, 3.203): 6.228 -5.709
1 ( 4.954, 5.642, 3.449): 4.858 -4.623
2 ( 2.117, 3.424, 3.914): 4.925 -4.664
3 ( 5.242, 3.421, 4.394): 5.116 -4.929
4 ( 4.295, 2.654, 4.556): 5.145 -4.952
5 ( 3.202, 3.045, 4.365): 5.152 -4.970
6 ( 3.107, 4.117, 3.837): 5.215 -5.085
7 ( 4.033, 4.878, 3.654): 5.211 -5.078
8 ( 2.863, 5.166, 3.151): 5.697 -5.285
9 ( 6.186, 4.147, 4.269): 4.964 -4.596
10 ( 5.070, 4.592, 4.151): 4.885 -4.661
11 ( 5.431, 2.277, 4.827): 4.916 -4.608
12 ( 2.739, 6.006, 3.071): 6.084 -5.634
13 ( 3.343, 1.910, 4.675): 4.928 -4.578
14 ( 5.105, 4.312, 3.680): 3.750 -3.335
15 ( 2.783, 5.380, 3.635): 5.357 -4.848
16 ( 3.492, 2.894, 4.105): 3.404 -2.917
--------------------------------------------------
Total SIC energy : 11.26285
Stabilizing potential: 0.00000
Center of Charge: [ 4.15024228 4.28225385 3.8932225 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.199677 electrons
Local Magnetic Moments:
0 -0.0997573269943
1 0.376648678701
2 -0.0589250618165
3 0.125963912615
4 0.117200435594
5 0.192269157601
6 0.00195684364572
7 -0.0113806328182
8 0.000703714355208
9 -0.00449040790445
10 -0.00609569856062
11 -0.00237291017138
12 0.368279295754
Forces in eV/Ang:
0 C -0.17897 0.28622 0.02710
1 C -0.10224 0.13183 0.09692
2 C -0.09483 -0.25801 0.19390
3 C 0.08574 -0.10610 0.04347
4 C -0.07934 0.00007 -0.17895
5 C 0.09341 -0.17028 -0.03962
6 H 0.22083 0.17613 0.06977
7 H -0.10657 0.32490 -0.09578
8 H -0.08600 -0.02541 0.00322
9 H 0.14914 -0.13934 0.17083
10 H -0.16668 -0.21921 0.16742
11 H -0.13043 -0.00984 0.12325
12 O -0.03984 0.13565 -0.34011
Positions:
0 C 3.6186 2.5181 4.4853
1 C 4.9885 2.7855 4.5824
2 C 5.5118 4.0362 4.1893
3 C 4.7274 4.9988 3.6671
4 C 3.3628 4.7145 3.6348
5 C 2.8020 3.4855 4.0147
6 H 3.1928 1.5754 4.7644
7 H 5.6540 2.0205 4.9644
8 H 6.5515 4.2115 4.3076
9 H 5.0824 5.9521 3.3212
10 H 1.7559 3.3794 3.8519
11 H 2.9210 6.3918 2.9114
12 O 2.5159 5.5739 3.2294
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OH CC H |
| | H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 10:23:37 -0.15 -62.468484 0 13 +1.0000
iter: 2 10:23:49 -1.43 -1.82 -62.748485 0 4 +1.0000
iter: 3 10:24:02 -2.33 -1.78 -62.781471 0 5 +1.0000
iter: 4 10:24:22 -1.44 -1.70 -62.664918 0 7 +1.0000
iter: 5 10:24:34 -2.11 -2.57 -62.696178 0 5 +1.0000
iter: 6 10:24:47 -2.43 -2.54 -62.706336 0 5 +1.0000
iter: 7 10:24:59 -2.94 -2.25 -62.709432 0 3 +1.0000
iter: 8 10:25:19 -3.31 -2.22 -62.711531 0 5 +1.0000
iter: 9 10:25:32 -2.80 -2.17 -62.699941 0 5 +1.0000
iter: 10 10:25:44 -2.82 -2.43 -62.697603 0 5 +1.0000
iter: 11 10:25:56 -2.22 -2.77 -62.698545 0 6 +1.0000
iter: 12 10:26:08 -2.73 -2.42 -62.702602 0 4 +1.0000
iter: 13 10:26:21 -3.41 -2.48 -62.702501 0 5 +1.0000
iter: 14 10:26:41 -3.78 -2.53 -62.702188 0 4 +1.0000
iter: 15 10:27:17 -3.16 -2.55 -62.698788 0 5 +1.0000
iter: 16 10:27:29 -2.58 -2.76 -62.697259 0 6 +1.0000
iter: 17 10:27:41 -3.12 -2.77 -62.698678 0 5 +1.0000
iter: 18 10:27:54 -2.56 -2.91 -62.700756 0 6 +1.0000
iter: 19 10:28:06 -2.24 -2.57 -62.695267 0 6 +1.0000
iter: 20 10:28:18 -3.05 -2.88 -62.699159 0 5 +1.0000
iter: 21 10:28:31 -3.54 -2.93 -62.698852 0 4 +1.0000
iter: 22 10:28:59 -4.30 -3.22 -62.699000 0 3 +1.0000
iter: 23 10:29:29 -3.97 -3.22 -62.698881 0 4 +1.0000
iter: 24 10:29:41 -4.62 -3.39 -62.698956 0 3 +1.0000
iter: 25 10:29:54 -5.27 -3.42 -62.698971 0 3 +1.0000
iter: 26 10:30:25 -5.44 -3.41 -62.699013 0 2 +1.0000
iter: 27 10:30:56 -4.97 -3.40 -62.698938 0 3 +1.0000
iter: 28 10:31:00 -4.92 -3.43 -62.698956 0 3 +1.0000
iter: 29 10:31:12 -4.73 -3.42 -62.698981 0 4 +1.0000
iter: 30 10:31:24 -5.33 -3.50 -62.698954 0 3 +1.0000
iter: 31 10:31:37 -5.23 -3.53 -62.698979 0 3 +1.0000
iter: 32 10:31:49 -5.12 -3.58 -62.698972 0 4 +1.0000
iter: 33 10:32:01 -4.24 -3.79 -62.698996 0 4 +1.0000
iter: 34 10:32:13 -4.22 -3.48 -62.698964 0 4 +1.0000
iter: 35 10:32:25 -4.70 -3.92 -62.699002 0 3 +1.0000
iter: 36 10:33:13 -5.10 -3.78 -62.698952 0 3 +1.0000
iter: 37 10:33:25 -5.71 -3.95 -62.698996 0 3 +1.0000
iter: 38 10:33:29 -6.09 -3.86 -62.698991 0 2 +1.0000
iter: 39 10:33:42 -6.13 -3.81 -62.698979 0 3 +1.0000
iter: 40 10:33:54 -6.39 -3.77 -62.698973 0 2 +1.0000
iter: 41 10:34:06 -6.28 -3.79 -62.698993 0 1 +1.0000
iter: 42 10:34:18 -6.31 -3.79 -62.699063 0 2 +1.0000
iter: 43 10:34:38 -5.25 -3.75 -62.698968 0 3 +1.0000
iter: 44 10:34:50 -5.71 -3.86 -62.698979 0 2 +1.0000
iter: 45 10:35:03 -5.87 -3.85 -62.698974 0 2 +1.0000
iter: 46 10:35:15 -4.72 -3.85 -62.698992 0 4 +1.0000
iter: 47 10:35:27 -5.26 -3.69 -62.698952 0 2 +1.0000
iter: 48 10:35:31 -5.60 -3.61 -62.699020 0 3 +1.0000
iter: 49 10:35:43 -5.66 -3.59 -62.699019 0 3 +1.0000
iter: 50 10:36:10 -5.80 -3.51 -62.699023 0 3 +1.0000
iter: 51 10:36:22 -6.10 -3.47 -62.699016 0 3 +1.0000
iter: 52 10:36:34 -6.08 -3.49 -62.699026 0 3 +1.0000
iter: 53 10:36:39 -5.70 -3.44 -62.699068 0 3 +1.0000
iter: 54 10:36:43 -5.37 -3.44 -62.699012 0 3 +1.0000
iter: 55 10:36:47 -4.52 -3.38 -62.698937 0 4 +1.0000
iter: 56 10:37:00 -4.73 -3.76 -62.698953 0 3 +1.0000
iter: 57 10:37:11 -4.58 -3.79 -62.698985 0 4 +1.0000
iter: 58 10:37:24 -5.22 -3.65 -62.699044 0 2 +1.0000
iter: 59 10:37:28 -5.32 -3.60 -62.698958 0 3 +1.0000
iter: 60 10:37:32 -5.71 -3.76 -62.698966 0 2 +1.0000
iter: 61 10:37:37 -5.99 -3.84 -62.698971 0 2 +1.0000
iter: 62 10:37:48 -6.11 -3.85 -62.698919 0 2 +1.0000
iter: 63 10:37:52 -6.32 -3.88 -62.698968 0 2 +1.0000
iter: 64 10:37:57 -5.67 -3.96 -62.698977 0 3 +1.0000
iter: 65 10:38:09 -5.73 -4.17 -62.698936 0 2 +1.0000
iter: 66 10:38:21 -5.97 -4.16 -62.698982 0 1 +1.0000
iter: 67 10:38:33 -5.88 -4.12 -62.699010 0 2 +1.0000
iter: 68 10:38:37 -6.18 -3.96 -62.698958 0 1 +1.0000
iter: 69 10:38:49 -6.16 -3.91 -62.698944 0 2 +1.0000
iter: 70 10:39:02 -6.73 -4.01 -62.698921 0 1 +1.0000
iter: 71 10:39:06 -6.34 -4.00 -62.699028 0 2 +1.0000
iter: 72 10:39:10 -6.43 -4.06 -62.699008 0 2 +1.0000
iter: 73 10:39:14 -5.07 -3.96 -62.698957 0 3 +1.0000
iter: 74 10:39:27 -5.48 -3.87 -62.698973 0 2 +1.0000
iter: 75 10:39:39 -4.90 -3.79 -62.699021 0 3 +1.0000
iter: 76 10:39:51 -5.34 -4.05 -62.698964 0 2 +1.0000
iter: 77 10:39:55 -5.73 -3.88 -62.698966 0 3 +1.0000
iter: 78 10:40:00 -6.35 -3.93 -62.698992 0 2 +1.0000
iter: 79 10:40:11 -5.81 -3.99 -62.698979 0 3 +1.0000
iter: 80 10:40:16 -5.56 -4.26 -62.698973 0 3 +1.0000
iter: 81 10:40:20 -5.96 -4.19 -62.698997 0 3 +1.0000
iter: 82 10:40:24 -6.55 -4.32 -62.698995 0 2 +1.0000
iter: 83 10:40:29 -7.02 -4.38 -62.698973 0 2 +1.0000
iter: 84 10:40:33 -6.65 -4.45 -62.699003 0 2 +1.0000
iter: 85 10:40:37 -7.27 -4.56 -62.698962 0 1 +1.0000
iter: 86 10:40:41 -6.93 -4.58 -62.699004 0 2 +1.0000
iter: 87 10:40:46 -6.84 -4.47 -62.698993 0 2 +1.0000
iter: 88 10:40:50 -7.34 -4.55 -62.698917 0 1 +1.0000
iter: 89 10:40:54 -6.88 -4.58 -62.698950 0 2 +1.0000
iter: 90 10:40:59 -6.91 -4.84 -62.698975 0 2 +1.0000
iter: 91 10:41:03 -7.32 -5.10 -62.698990 0 1 +1.0000
iter: 92 10:41:07 -7.54 -4.98 -62.699020 0 1 +1.0000
------------------------------------
Converged After 92 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +80.922582
Potential: -85.022146
External: +0.000000
XC: -60.013489
Entropy (-ST): -0.000000
Local: +1.414033
-------------------------
Free Energy: -62.699020
Zero Kelvin: -62.699020
Fermi Level: -11.85150
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.76982 1.00000 -37.18649 1.00000
1 -30.70739 1.00000 -30.47242 1.00000
2 -27.96084 1.00000 -27.76724 1.00000
3 -27.52408 1.00000 -27.25228 1.00000
4 -24.96086 1.00000 -24.77640 1.00000
5 -23.96486 1.00000 -23.75039 1.00000
6 -22.47035 1.00000 -22.31398 1.00000
7 -20.89095 1.00000 -20.71986 1.00000
8 -20.46341 1.00000 -20.32213 1.00000
9 -19.55032 1.00000 -18.96338 1.00000
10 -19.02174 1.00000 -18.94040 1.00000
11 -18.83150 1.00000 -18.76628 1.00000
12 -18.15227 1.00000 -18.06587 1.00000
13 -17.20482 1.00000 -17.07372 1.00000
14 -16.48180 1.00000 -16.43586 1.00000
15 -16.19572 1.00000 -15.67393 1.00000
16 -13.55706 1.00000 -13.71147 1.00000
17 -13.06463 1.00000 -10.63836 0.00000
18 -6.75619 0.00000 -6.36662 0.00000
19 -6.59163 0.00000 -6.12897 0.00000
20 -3.46158 0.00000 -3.36234 0.00000
21 -2.88449 0.00000 -2.71083 0.00000
22 -2.80982 0.00000 -2.58218 0.00000
23 -2.39911 0.00000 -2.25511 0.00000
24 -1.57313 0.00000 -1.39441 0.00000
25 -1.44269 0.00000 -1.34973 0.00000
26 -1.27191 0.00000 -1.15438 0.00000
27 -0.49209 0.00000 -0.41138 0.00000
28 -0.32861 0.00000 -0.20804 0.00000
29 -0.15511 0.00000 -0.08878 0.00000
30 0.05288 0.00000 0.20392 0.00000
31 0.30412 0.00000 0.41173 0.00000
32 0.53040 0.00000 0.58665 0.00000
33 0.83203 0.00000 0.92400 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.347, 5.595, 3.477): 6.121 -5.584
1 ( 2.120, 3.425, 3.934): 4.911 -4.645
2 ( 4.946, 5.633, 3.455): 4.860 -4.626
3 ( 4.903, 2.954, 4.257): 3.514 -2.992
4 ( 5.213, 3.440, 4.479): 5.062 -4.868
5 ( 5.106, 4.544, 3.971): 5.239 -5.072
6 ( 4.024, 4.885, 3.702): 5.183 -5.051
7 ( 3.192, 3.043, 4.320): 5.211 -5.038
8 ( 2.900, 5.266, 3.393): 6.167 -5.855
9 ( 3.347, 1.904, 4.667): 4.933 -4.585
10 ( 6.187, 4.147, 4.262): 4.972 -4.610
11 ( 5.415, 2.308, 4.854): 4.886 -4.575
12 ( 2.746, 6.009, 3.084): 6.070 -5.604
13 ( 3.088, 4.130, 3.877): 5.183 -5.050
14 ( 4.307, 2.679, 4.599): 5.110 -4.912
15 ( 2.434, 5.404, 2.990): 6.079 -5.549
16 ( 4.576, 4.664, 3.636): 3.410 -2.904
17 ( 3.148, 3.416, 3.906): 3.439 -2.931
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.212, 5.522, 3.204): 6.228 -5.707
1 ( 4.950, 5.633, 3.441): 4.866 -4.633
2 ( 2.115, 3.416, 3.913): 4.928 -4.666
3 ( 5.240, 3.426, 4.399): 5.126 -4.939
4 ( 4.294, 2.660, 4.562): 5.147 -4.955
5 ( 3.200, 3.047, 4.368): 5.153 -4.971
6 ( 3.098, 4.117, 3.836): 5.212 -5.081
7 ( 4.027, 4.871, 3.644): 5.212 -5.079
8 ( 2.856, 5.169, 3.149): 5.700 -5.287
9 ( 6.181, 4.151, 4.276): 4.964 -4.598
10 ( 5.063, 4.591, 4.148): 4.883 -4.659
11 ( 5.431, 2.284, 4.831): 4.912 -4.605
12 ( 2.741, 6.010, 3.065): 6.086 -5.634
13 ( 3.347, 1.912, 4.679): 4.926 -4.577
14 ( 5.106, 4.304, 3.679): 3.756 -3.341
15 ( 2.784, 5.386, 3.633): 5.350 -4.838
16 ( 3.488, 2.898, 4.108): 3.406 -2.918
--------------------------------------------------
Total SIC energy : 11.26290
Stabilizing potential: 0.00000
Center of Charge: [ 4.14788882 4.27930145 3.88874051]
Total Magnetic Moment: 1.000000
Spin contamination: 0.198779 electrons
Local Magnetic Moments:
0 -0.0976920121149
1 0.375049358309
2 -0.0598842040156
3 0.127837045906
4 0.118033990784
5 0.189512575333
6 0.00192292139014
7 -0.0113945583124
8 0.000772296989416
9 -0.00447184179622
10 -0.00599910141412
11 -0.00235489466817
12 0.368668423611
Forces in eV/Ang:
0 C -0.21744 0.20950 0.04783
1 C -0.05138 -0.01808 0.11777
2 C -0.05728 -0.25717 0.17866
3 C 0.10522 -0.09723 0.09540
4 C -0.06743 0.03490 -0.17446
5 C 0.12115 -0.10741 -0.09006
6 H 0.20183 0.20690 0.06636
7 H -0.15239 0.36406 -0.09198
8 H -0.06090 0.01682 -0.00416
9 H 0.15690 -0.00889 0.09865
10 H -0.23378 -0.19905 0.16691
11 H -0.10721 -0.01309 0.14532
12 O -0.08188 -0.03923 -0.31986
Positions:
0 C 3.6203 2.5234 4.4887
1 C 4.9889 2.7951 4.5909
2 C 5.5086 4.0398 4.1918
3 C 4.7198 4.9901 3.6516
4 C 3.3533 4.7115 3.6228
5 C 2.7968 3.4821 4.0112
6 H 3.2046 1.5778 4.7709
7 H 5.6525 2.0306 4.9718
8 H 6.5444 4.2205 4.3213
9 H 5.0810 5.9420 3.3100
10 H 1.7542 3.3561 3.8507
11 H 2.9283 6.3931 2.8965
12 O 2.5143 5.5804 3.2218
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | OH CC H |
| |H H C CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 10:41:36 +0.15 -62.227433 0 14 +1.0000
iter: 2 10:41:48 -1.10 -1.65 -62.832562 0 4 +1.0000
iter: 3 10:42:01 -1.98 -1.60 -62.913326 0 6 +1.0000
iter: 4 10:42:21 -1.02 -1.53 -62.615636 0 8 +1.0000
iter: 5 10:42:33 -1.75 -2.45 -62.702052 0 5 +1.0000
iter: 6 10:42:46 -2.05 -2.38 -62.725280 0 6 +1.0000
iter: 7 10:42:58 -2.56 -2.09 -62.727266 0 4 +1.0000
iter: 8 10:43:18 -3.01 -2.13 -62.721465 0 6 +1.0000
iter: 9 10:43:38 -3.11 -2.19 -62.715366 0 5 +1.0000
iter: 10 10:43:57 -2.61 -2.31 -62.707326 0 5 +1.0000
iter: 11 10:44:09 -2.93 -2.66 -62.708379 0 5 +1.0000
iter: 12 10:44:30 -3.10 -2.83 -62.710392 0 5 +1.0000
iter: 13 10:44:42 -3.72 -2.67 -62.711158 0 4 +1.0000
iter: 14 10:44:54 -3.68 -2.61 -62.709672 0 5 +1.0000
iter: 15 10:45:14 -2.65 -2.80 -62.708687 0 6 +1.0000
iter: 16 10:45:27 -3.30 -2.82 -62.709425 0 5 +1.0000
iter: 17 10:45:39 -3.15 -2.98 -62.709217 0 5 +1.0000
iter: 18 10:45:51 -3.91 -3.01 -62.709493 0 4 +1.0000
iter: 19 10:46:18 -3.36 -3.26 -62.709414 0 5 +1.0000
iter: 20 10:46:30 -4.14 -3.10 -62.709522 0 4 +1.0000
iter: 21 10:46:43 -4.85 -3.25 -62.709506 0 4 +1.0000
iter: 22 10:46:55 -4.22 -3.29 -62.709404 0 4 +1.0000
iter: 23 10:47:07 -4.43 -3.39 -62.709504 0 4 +1.0000
iter: 24 10:47:45 -4.55 -3.31 -62.709601 0 3 +1.0000
iter: 25 10:48:29 -4.28 -3.21 -62.709407 0 4 +1.0000
iter: 26 10:48:41 -4.82 -3.36 -62.709444 0 2 +1.0000
iter: 27 10:48:53 -4.91 -3.39 -62.709462 0 3 +1.0000
iter: 28 10:49:06 -5.11 -3.40 -62.709504 0 3 +1.0000
iter: 29 10:49:30 -5.49 -3.41 -62.709504 0 2 +1.0000
iter: 30 10:50:14 -5.23 -3.41 -62.709434 0 3 +1.0000
iter: 31 10:50:49 -4.56 -3.51 -62.709491 0 4 +1.0000
iter: 32 10:51:02 -4.99 -3.43 -62.709484 0 3 +1.0000
iter: 33 10:51:14 -5.17 -3.45 -62.709476 0 3 +1.0000
iter: 34 10:51:26 -4.57 -3.53 -62.709473 0 4 +1.0000
iter: 35 10:51:38 -4.76 -3.53 -62.709498 0 3 +1.0000
iter: 36 10:51:50 -4.60 -3.42 -62.709487 0 4 +1.0000
iter: 37 10:52:03 -5.00 -3.54 -62.709450 0 3 +1.0000
iter: 38 10:52:27 -5.36 -3.58 -62.709494 0 3 +1.0000
iter: 39 10:52:39 -5.48 -3.58 -62.709485 0 3 +1.0000
iter: 40 10:53:03 -5.85 -3.59 -62.709490 0 2 +1.0000
iter: 41 10:53:35 -5.70 -3.58 -62.709476 0 3 +1.0000
iter: 42 10:53:47 -5.60 -3.60 -62.709464 0 3 +1.0000
iter: 43 10:53:51 -5.78 -3.63 -62.709496 0 3 +1.0000
iter: 44 10:53:56 -4.52 -3.65 -62.709511 0 4 +1.0000
iter: 45 10:54:28 -4.27 -3.49 -62.709441 0 4 +1.0000
iter: 46 10:54:40 -5.00 -3.83 -62.709515 0 3 +1.0000
iter: 47 10:55:00 -5.45 -3.90 -62.709494 0 3 +1.0000
iter: 48 10:55:56 -5.99 -4.14 -62.709447 0 1 +1.0000
iter: 49 10:56:08 -5.98 -4.15 -62.709536 0 2 +1.0000
iter: 50 10:56:12 -5.43 -4.10 -62.709475 0 3 +1.0000
iter: 51 10:56:35 -5.93 -3.87 -62.709473 0 2 +1.0000
iter: 52 10:56:39 -6.54 -3.93 -62.709482 0 2 +1.0000
iter: 53 10:56:44 -6.91 -3.91 -62.709388 0 1 +1.0000
iter: 54 10:56:56 -6.22 -3.91 -62.709490 0 3 +1.0000
iter: 55 10:57:08 -5.16 -3.96 -62.709476 0 3 +1.0000
iter: 56 10:57:20 -5.76 -4.16 -62.709465 0 2 +1.0000
iter: 57 10:57:33 -5.91 -4.29 -62.709475 0 3 +1.0000
iter: 58 10:57:37 -6.70 -4.47 -62.709451 0 1 +1.0000
iter: 59 10:57:41 -7.38 -4.50 -62.709507 0 1 +1.0000
iter: 60 10:57:45 -7.72 -4.50 -62.709510 0 1 +1.0000
------------------------------------
Converged After 60 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +81.118188
Potential: -85.178612
External: +0.000000
XC: -60.063201
Entropy (-ST): -0.000000
Local: +1.414115
-------------------------
Free Energy: -62.709510
Zero Kelvin: -62.709510
Fermi Level: -11.86082
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.76872 1.00000 -37.17752 1.00000
1 -30.71554 1.00000 -30.47826 1.00000
2 -27.95494 1.00000 -27.75876 1.00000
3 -27.53477 1.00000 -27.26171 1.00000
4 -24.96319 1.00000 -24.77682 1.00000
5 -23.97343 1.00000 -23.75955 1.00000
6 -22.48788 1.00000 -22.32854 1.00000
7 -20.91897 1.00000 -20.74795 1.00000
8 -20.47376 1.00000 -20.33116 1.00000
9 -19.55208 1.00000 -18.95383 1.00000
10 -19.00781 1.00000 -18.94039 1.00000
11 -18.86193 1.00000 -18.79749 1.00000
12 -18.15520 1.00000 -18.07097 1.00000
13 -17.21263 1.00000 -17.07545 1.00000
14 -16.48817 1.00000 -16.44289 1.00000
15 -16.20567 1.00000 -15.68828 1.00000
16 -13.54413 1.00000 -13.70899 1.00000
17 -13.07094 1.00000 -10.65070 0.00000
18 -6.75080 0.00000 -6.37048 0.00000
19 -6.59876 0.00000 -6.12909 0.00000
20 -3.47664 0.00000 -3.37858 0.00000
21 -2.90010 0.00000 -2.72298 0.00000
22 -2.81516 0.00000 -2.59605 0.00000
23 -2.39853 0.00000 -2.24947 0.00000
24 -1.57250 0.00000 -1.39191 0.00000
25 -1.45029 0.00000 -1.35771 0.00000
26 -1.26433 0.00000 -1.15137 0.00000
27 -0.49154 0.00000 -0.40665 0.00000
28 -0.31301 0.00000 -0.19616 0.00000
29 -0.14770 0.00000 -0.08034 0.00000
30 0.05754 0.00000 0.20643 0.00000
31 0.31497 0.00000 0.42192 0.00000
32 0.52521 0.00000 0.58021 0.00000
33 0.83152 0.00000 0.92481 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.348, 5.604, 3.470): 6.121 -5.581
1 ( 2.117, 3.410, 3.931): 4.914 -4.647
2 ( 4.942, 5.624, 3.440): 4.861 -4.630
3 ( 4.919, 2.979, 4.260): 3.514 -2.991
4 ( 5.210, 3.448, 4.489): 5.069 -4.875
5 ( 5.101, 4.539, 3.958): 5.241 -5.075
6 ( 4.016, 4.878, 3.688): 5.183 -5.052
7 ( 3.191, 3.046, 4.322): 5.207 -5.033
8 ( 2.895, 5.267, 3.383): 6.168 -5.854
9 ( 3.354, 1.907, 4.672): 4.935 -4.588
10 ( 6.181, 4.155, 4.272): 4.974 -4.615
11 ( 5.414, 2.317, 4.863): 4.891 -4.581
12 ( 2.750, 6.012, 3.073): 6.066 -5.598
13 ( 3.077, 4.128, 3.865): 5.181 -5.048
14 ( 4.308, 2.686, 4.601): 5.113 -4.916
15 ( 2.428, 5.411, 2.984): 6.082 -5.549
16 ( 4.548, 4.665, 3.623): 3.406 -2.898
17 ( 3.150, 3.396, 3.911): 3.434 -2.926
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.209, 5.535, 3.203): 6.229 -5.707
1 ( 4.945, 5.624, 3.427): 4.868 -4.636
2 ( 2.111, 3.401, 3.911): 4.931 -4.668
3 ( 5.239, 3.433, 4.406): 5.138 -4.951
4 ( 4.295, 2.669, 4.567): 5.148 -4.957
5 ( 3.198, 3.051, 4.370): 5.148 -4.966
6 ( 3.087, 4.115, 3.827): 5.208 -5.076
7 ( 4.020, 4.863, 3.626): 5.211 -5.080
8 ( 2.846, 5.171, 3.135): 5.668 -5.245
9 ( 6.176, 4.159, 4.285): 4.966 -4.603
10 ( 5.054, 4.589, 4.142): 4.877 -4.653
11 ( 5.430, 2.293, 4.839): 4.916 -4.611
12 ( 2.744, 6.013, 3.054): 6.082 -5.628
13 ( 3.354, 1.915, 4.684): 4.928 -4.580
14 ( 5.109, 4.293, 3.677): 3.758 -3.344
15 ( 2.788, 5.387, 3.624): 5.380 -4.876
16 ( 3.482, 2.902, 4.106): 3.410 -2.923
--------------------------------------------------
Total SIC energy : 11.26428
Stabilizing potential: 0.00000
Center of Charge: [ 4.14443691 4.27949937 3.88373334]
Total Magnetic Moment: 1.000000
Spin contamination: 0.198452 electrons
Local Magnetic Moments:
0 -0.0951287202748
1 0.372419857931
2 -0.0619343986818
3 0.131965814375
4 0.118211008881
5 0.185469034774
6 0.00186890104455
7 -0.0112948666454
8 0.00088178530071
9 -0.0045235233426
10 -0.00585242509724
11 -0.00237236344918
12 0.370289895184
Forces in eV/Ang:
0 C -0.23478 0.20260 0.04854
1 C -0.11832 -0.10330 0.08982
2 C -0.12290 -0.18392 0.13280
3 C 0.21635 -0.07041 0.15874
4 C 0.01036 0.02734 -0.15491
5 C 0.18918 -0.12301 -0.08640
6 H 0.15957 0.19878 0.07418
7 H -0.10538 0.32493 -0.04455
8 H 0.00472 0.06185 -0.02053
9 H 0.11430 0.02222 0.05530
10 H -0.29658 -0.14633 0.14323
11 H -0.13883 -0.08669 0.17972
12 O -0.14107 -0.05011 -0.36568
Positions:
0 C 3.6236 2.5301 4.4894
1 C 4.9886 2.8092 4.6024
2 C 5.5039 4.0465 4.1881
3 C 4.7112 4.9796 3.6209
4 C 3.3414 4.7048 3.5970
5 C 2.7915 3.4736 4.0000
6 H 3.2189 1.5838 4.7814
7 H 5.6495 2.0480 4.9955
8 H 6.5349 4.2370 4.3423
9 H 5.0792 5.9310 3.2867
10 H 1.7514 3.3203 3.8487
11 H 2.9329 6.3908 2.8709
12 O 2.5072 5.5808 3.1977
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | H CHC H |
| |H HOC |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 10:58:14 +0.80 -60.710134 0 14 +1.0000
iter: 2 10:58:26 -0.47 -1.35 -63.410563 0 5 +1.0000
iter: 3 10:58:39 -1.35 -1.30 -63.807434 0 6 +1.0000
iter: 4 10:58:59 -0.27 -1.23 -62.201281 0 9 +1.0000
iter: 5 10:59:12 -0.98 -2.12 -62.683296 0 6 +1.0000
iter: 6 10:59:24 -1.29 -1.98 -62.825082 0 6 +1.0000
iter: 7 10:59:44 -1.83 -1.72 -62.815637 0 5 +1.0000
iter: 8 11:00:04 -2.31 -1.80 -62.784465 0 7 +1.0000
iter: 9 11:00:16 -2.05 -1.88 -62.730817 0 6 +1.0000
iter: 10 11:00:29 -2.28 -2.12 -62.724779 0 5 +1.0000
iter: 11 11:00:41 -1.61 -2.32 -62.718106 0 7 +1.0000
iter: 12 11:00:53 -2.17 -2.18 -62.722008 0 6 +1.0000
iter: 13 11:01:06 -2.98 -2.64 -62.726458 0 4 +1.0000
iter: 14 11:01:26 -3.11 -2.56 -62.724799 0 5 +1.0000
iter: 15 11:01:38 -2.82 -2.70 -62.724121 0 5 +1.0000
iter: 16 11:01:51 -3.36 -2.60 -62.725989 0 5 +1.0000
iter: 17 11:02:11 -3.64 -2.53 -62.726384 0 5 +1.0000
iter: 18 11:02:31 -3.03 -2.53 -62.723231 0 6 +1.0000
iter: 19 11:02:43 -3.29 -2.77 -62.723849 0 5 +1.0000
iter: 20 11:02:56 -3.62 -2.69 -62.723478 0 5 +1.0000
iter: 21 11:03:08 -3.77 -2.82 -62.723811 0 5 +1.0000
iter: 22 11:03:41 -3.24 -2.92 -62.724878 0 5 +1.0000
iter: 23 11:03:53 -3.22 -2.69 -62.723287 0 5 +1.0000
iter: 24 11:04:05 -4.12 -2.87 -62.723855 0 4 +1.0000
iter: 25 11:04:17 -4.85 -2.87 -62.723942 0 4 +1.0000
iter: 26 11:04:49 -2.76 -2.87 -62.723405 0 5 +1.0000
iter: 27 11:05:02 -3.44 -2.80 -62.724010 0 6 +1.0000
iter: 28 11:05:14 -3.72 -3.05 -62.723711 0 4 +1.0000
iter: 29 11:05:26 -4.40 -3.33 -62.723741 0 2 +1.0000
iter: 30 11:05:51 -4.28 -3.36 -62.723756 0 4 +1.0000
iter: 31 11:06:54 -4.90 -3.36 -62.723789 0 2 +1.0000
iter: 32 11:07:21 -4.64 -3.34 -62.723755 0 4 +1.0000
iter: 33 11:07:33 -5.09 -3.45 -62.723782 0 3 +1.0000
iter: 34 11:07:45 -4.45 -3.40 -62.723847 0 4 +1.0000
iter: 35 11:07:58 -4.99 -3.34 -62.723887 0 3 +1.0000
iter: 36 11:08:22 -4.61 -3.38 -62.723893 0 4 +1.0000
iter: 37 11:08:34 -3.95 -3.25 -62.723750 0 4 +1.0000
iter: 38 11:08:46 -4.64 -3.47 -62.723729 0 2 +1.0000
iter: 39 11:09:30 -4.26 -3.48 -62.723784 0 4 +1.0000
iter: 40 11:09:43 -5.15 -3.37 -62.723862 0 3 +1.0000
iter: 41 11:09:55 -4.72 -3.36 -62.723827 0 3 +1.0000
iter: 42 11:10:07 -4.74 -3.28 -62.723829 0 4 +1.0000
iter: 43 11:10:31 -4.09 -3.36 -62.723989 0 4 +1.0000
iter: 44 11:10:43 -4.70 -3.17 -62.724080 0 3 +1.0000
iter: 45 11:10:56 -3.84 -3.12 -62.723711 0 4 +1.0000
iter: 46 11:11:08 -4.12 -3.38 -62.723784 0 3 +1.0000
iter: 47 11:11:20 -4.40 -3.47 -62.723766 0 4 +1.0000
iter: 48 11:11:32 -4.99 -3.50 -62.723851 0 3 +1.0000
iter: 49 11:11:57 -4.42 -3.53 -62.723793 0 4 +1.0000
iter: 50 11:12:09 -4.06 -3.44 -62.723738 0 4 +1.0000
iter: 51 11:12:21 -4.96 -3.62 -62.723858 0 3 +1.0000
iter: 52 11:12:33 -5.74 -3.64 -62.723834 0 2 +1.0000
iter: 53 11:12:46 -5.72 -3.62 -62.723824 0 3 +1.0000
iter: 54 11:13:10 -5.42 -3.67 -62.723770 0 3 +1.0000
iter: 55 11:13:22 -6.12 -3.62 -62.723819 0 2 +1.0000
iter: 56 11:13:34 -5.15 -3.60 -62.723842 0 3 +1.0000
iter: 57 11:14:10 -5.67 -3.74 -62.723819 0 2 +1.0000
iter: 58 11:14:46 -5.61 -3.75 -62.723802 0 3 +1.0000
iter: 59 11:14:50 -6.00 -3.77 -62.723814 0 2 +1.0000
iter: 60 11:15:34 -5.23 -3.77 -62.723750 0 3 +1.0000
iter: 61 11:15:39 -5.84 -3.77 -62.723824 0 3 +1.0000
iter: 62 11:15:43 -6.51 -3.79 -62.723747 0 2 +1.0000
iter: 63 11:15:47 -6.01 -3.78 -62.723790 0 3 +1.0000
iter: 64 11:16:07 -5.45 -3.75 -62.723831 0 3 +1.0000
iter: 65 11:16:20 -5.64 -3.79 -62.723861 0 2 +1.0000
iter: 66 11:16:24 -5.51 -3.77 -62.723757 0 3 +1.0000
iter: 67 11:16:28 -4.98 -3.80 -62.723754 0 3 +1.0000
iter: 68 11:16:40 -4.86 -3.68 -62.723802 0 4 +1.0000
iter: 69 11:16:53 -5.09 -3.81 -62.723812 0 3 +1.0000
iter: 70 11:17:04 -4.63 -3.78 -62.723771 0 4 +1.0000
iter: 71 11:17:16 -4.57 -3.77 -62.723767 0 3 +1.0000
iter: 72 11:17:28 -4.48 -3.53 -62.723788 0 4 +1.0000
iter: 73 11:17:40 -5.00 -4.04 -62.723784 0 3 +1.0000
iter: 74 11:17:53 -5.59 -4.44 -62.723721 0 2 +1.0000
iter: 75 11:17:57 -6.31 -4.48 -62.723750 0 2 +1.0000
iter: 76 11:18:01 -6.78 -4.48 -62.723793 0 1 +1.0000
iter: 77 11:18:13 -6.29 -4.44 -62.723837 0 2 +1.0000
iter: 78 11:18:17 -6.61 -4.25 -62.723771 0 2 +1.0000
iter: 79 11:18:22 -6.72 -4.22 -62.723774 0 2 +1.0000
iter: 80 11:18:26 -6.44 -4.17 -62.723734 0 2 +1.0000
iter: 81 11:18:30 -6.59 -4.29 -62.723824 0 2 +1.0000
iter: 82 11:18:35 -5.92 -4.19 -62.723764 0 3 +1.0000
iter: 83 11:18:39 -6.74 -4.34 -62.723811 0 2 +1.0000
iter: 84 11:18:43 -6.14 -4.36 -62.723858 0 2 +1.0000
iter: 85 11:18:47 -6.73 -4.27 -62.723756 0 2 +1.0000
iter: 86 11:18:52 -7.14 -4.35 -62.723702 0 1 +1.0000
iter: 87 11:18:56 -7.12 -4.37 -62.723661 0 1 +1.0000
iter: 88 11:19:00 -6.38 -4.41 -62.723743 0 2 +1.0000
iter: 89 11:19:05 -6.46 -4.50 -62.723816 0 2 +1.0000
iter: 90 11:19:09 -6.55 -4.50 -62.723808 0 2 +1.0000
iter: 91 11:19:13 -7.06 -4.79 -62.723696 0 1 +1.0000
iter: 92 11:19:18 -7.33 -4.91 -62.723737 0 1 +1.0000
iter: 93 11:19:22 -7.58 -4.88 -62.723778 0 1 +1.0000
------------------------------------
Converged After 93 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +80.740449
Potential: -84.903990
External: +0.000000
XC: -59.975655
Entropy (-ST): -0.000000
Local: +1.415419
-------------------------
Free Energy: -62.723778
Zero Kelvin: -62.723778
Fermi Level: -11.87072
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.74823 1.00000 -37.14923 1.00000
1 -30.71747 1.00000 -30.47839 1.00000
2 -27.94452 1.00000 -27.74465 1.00000
3 -27.53429 1.00000 -27.26073 1.00000
4 -24.94777 1.00000 -24.75825 1.00000
5 -23.96887 1.00000 -23.75677 1.00000
6 -22.49476 1.00000 -22.33178 1.00000
7 -20.94079 1.00000 -20.76751 1.00000
8 -20.47944 1.00000 -20.33681 1.00000
9 -19.54274 1.00000 -18.95296 1.00000
10 -18.99526 1.00000 -18.91942 1.00000
11 -18.88180 1.00000 -18.81778 1.00000
12 -18.16250 1.00000 -18.08084 1.00000
13 -17.21774 1.00000 -17.07148 1.00000
14 -16.48985 1.00000 -16.44613 1.00000
15 -16.21922 1.00000 -15.71183 1.00000
16 -13.53890 1.00000 -13.72268 1.00000
17 -13.08099 1.00000 -10.66046 0.00000
18 -6.75708 0.00000 -6.37299 0.00000
19 -6.60279 0.00000 -6.13932 0.00000
20 -3.49678 0.00000 -3.40187 0.00000
21 -2.93092 0.00000 -2.74799 0.00000
22 -2.82505 0.00000 -2.61602 0.00000
23 -2.41961 0.00000 -2.26330 0.00000
24 -1.57459 0.00000 -1.40296 0.00000
25 -1.47352 0.00000 -1.37000 0.00000
26 -1.26435 0.00000 -1.15857 0.00000
27 -0.49195 0.00000 -0.40333 0.00000
28 -0.31109 0.00000 -0.19858 0.00000
29 -0.14271 0.00000 -0.07075 0.00000
30 0.05828 0.00000 0.20223 0.00000
31 0.32806 0.00000 0.43643 0.00000
32 0.50680 0.00000 0.55952 0.00000
33 0.82317 0.00000 0.91832 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.348, 5.608, 3.449): 6.116 -5.572
1 ( 2.113, 3.387, 3.925): 4.914 -4.645
2 ( 4.936, 5.613, 3.413): 4.862 -4.632
3 ( 4.940, 3.008, 4.261): 3.516 -2.994
4 ( 5.205, 3.461, 4.499): 5.070 -4.875
5 ( 5.095, 4.535, 3.935): 5.240 -5.075
6 ( 4.007, 4.870, 3.665): 5.174 -5.042
7 ( 3.191, 3.048, 4.318): 5.206 -5.031
8 ( 2.886, 5.262, 3.356): 6.165 -5.849
9 ( 3.363, 1.914, 4.680): 4.936 -4.592
10 ( 6.174, 4.169, 4.282): 4.972 -4.616
11 ( 5.412, 2.334, 4.883): 4.889 -4.582
12 ( 2.748, 6.009, 3.047): 6.058 -5.588
13 ( 3.065, 4.121, 3.843): 5.174 -5.039
14 ( 4.309, 2.695, 4.602): 5.120 -4.925
15 ( 2.413, 5.414, 2.961): 6.093 -5.558
16 ( 4.515, 4.659, 3.586): 3.407 -2.900
17 ( 3.155, 3.368, 3.909): 3.431 -2.922
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.200, 5.543, 3.191): 6.231 -5.708
1 ( 4.939, 5.614, 3.398): 4.869 -4.639
2 ( 2.108, 3.378, 3.904): 4.930 -4.665
3 ( 5.238, 3.442, 4.409): 5.147 -4.961
4 ( 4.297, 2.680, 4.572): 5.152 -4.963
5 ( 3.198, 3.053, 4.366): 5.146 -4.963
6 ( 3.074, 4.109, 3.808): 5.199 -5.066
7 ( 4.011, 4.851, 3.593): 5.207 -5.075
8 ( 2.827, 5.167, 3.100): 5.596 -5.149
9 ( 6.168, 4.173, 4.295): 4.963 -4.604
10 ( 5.041, 4.590, 4.128): 4.850 -4.622
11 ( 5.429, 2.310, 4.859): 4.914 -4.612
12 ( 2.742, 6.010, 3.028): 6.071 -5.613
13 ( 3.363, 1.921, 4.691): 4.929 -4.584
14 ( 5.114, 4.282, 3.662): 3.783 -3.372
15 ( 2.793, 5.380, 3.598): 5.445 -4.960
16 ( 3.479, 2.903, 4.099): 3.417 -2.931
--------------------------------------------------
Total SIC energy : 11.26851
Stabilizing potential: 0.00000
Center of Charge: [ 4.13972816 4.27974356 3.87870342]
Total Magnetic Moment: 1.000000
Spin contamination: 0.198457 electrons
Local Magnetic Moments:
0 -0.0920611573045
1 0.369520318308
2 -0.0635570353761
3 0.134685360093
4 0.118795740849
5 0.18124759817
6 0.00179347775449
7 -0.0112972295342
8 0.000971406062221
9 -0.00452171435306
10 -0.00574078574673
11 -0.00240040663782
12 0.372564427715
Forces in eV/Ang:
0 C -0.25842 0.12200 0.09812
1 C -0.10068 -0.21488 0.03560
2 C -0.13574 -0.12190 0.17549
3 C 0.24780 -0.06942 0.27343
4 C 0.03581 -0.00358 -0.15118
5 C 0.20730 -0.05093 -0.11628
6 H 0.11066 0.17078 0.08017
7 H -0.09802 0.35157 -0.02767
8 H 0.00642 0.10047 -0.07133
9 H 0.05933 0.05176 -0.01472
10 H -0.29706 -0.05144 0.10598
11 H -0.22486 -0.21928 0.20273
12 O -0.04331 -0.01054 -0.38282
Positions:
0 C 3.6281 2.5343 4.4889
1 C 4.9896 2.8216 4.6126
2 C 5.5009 4.0550 4.1832
3 C 4.7055 4.9731 3.5913
4 C 3.3340 4.6962 3.5692
5 C 2.7891 3.4641 3.9837
6 H 3.2299 1.5906 4.7939
7 H 5.6444 2.0674 5.0248
8 H 6.5268 4.2598 4.3596
9 H 5.0753 5.9262 3.2518
10 H 1.7495 3.2867 3.8429
11 H 2.9359 6.3815 2.8448
12 O 2.5012 5.5724 3.1656
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | H CHC H |
| |H HOC |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 11:20:22 +0.97 -59.884514 0 15 +1.0000
iter: 2 11:20:33 -0.31 -1.28 -63.780165 0 5 +1.0000
iter: 3 11:20:44 -1.20 -1.24 -64.355539 0 6 +1.0000
iter: 4 11:21:02 -0.11 -1.16 -61.995306 0 9 +1.0000
iter: 5 11:21:13 -0.78 -2.03 -62.666902 0 6 +1.0000
iter: 6 11:21:24 -1.10 -1.88 -62.884467 0 6 +1.0000
iter: 7 11:21:35 -1.64 -1.63 -62.842888 0 6 +1.0000
iter: 8 11:21:52 -2.16 -1.73 -62.809608 0 7 +1.0000
iter: 9 11:22:09 -2.04 -1.84 -62.752513 0 6 +1.0000
iter: 10 11:22:20 -2.27 -2.05 -62.741219 0 5 +1.0000
iter: 11 11:22:31 -1.51 -2.22 -62.723491 0 7 +1.0000
iter: 12 11:22:42 -2.10 -2.18 -62.732461 0 6 +1.0000
iter: 13 11:22:52 -2.93 -2.73 -62.737193 0 5 +1.0000
iter: 14 11:23:03 -3.31 -2.62 -62.737078 0 5 +1.0000
iter: 15 11:23:20 -2.74 -2.66 -62.736333 0 5 +1.0000
iter: 16 11:23:31 -3.50 -2.58 -62.737265 0 5 +1.0000
iter: 17 11:23:41 -4.04 -2.62 -62.737840 0 5 +1.0000
iter: 18 11:23:52 -3.16 -2.57 -62.735862 0 5 +1.0000
iter: 19 11:24:03 -3.99 -2.76 -62.736484 0 5 +1.0000
iter: 20 11:24:29 -4.40 -2.73 -62.736488 0 4 +1.0000
iter: 21 11:24:40 -3.39 -2.77 -62.737260 0 5 +1.0000
iter: 22 11:24:51 -3.05 -2.62 -62.735861 0 5 +1.0000
iter: 23 11:25:01 -3.06 -2.67 -62.734848 0 5 +1.0000
iter: 24 11:25:12 -3.34 -3.06 -62.735355 0 5 +1.0000
iter: 25 11:25:23 -3.82 -3.02 -62.735662 0 4 +1.0000
iter: 26 11:25:41 -3.77 -3.16 -62.735666 0 4 +1.0000
iter: 27 11:25:58 -4.41 -3.16 -62.735698 0 3 +1.0000
iter: 28 11:26:09 -4.92 -3.13 -62.735662 0 4 +1.0000
iter: 29 11:26:20 -4.26 -3.22 -62.735599 0 4 +1.0000
iter: 30 11:26:31 -4.54 -3.30 -62.735654 0 4 +1.0000
iter: 31 11:26:41 -4.85 -3.45 -62.735657 0 2 +1.0000
iter: 32 11:26:52 -4.89 -3.46 -62.735654 0 4 +1.0000
iter: 33 11:27:09 -4.72 -3.51 -62.735657 0 4 +1.0000
iter: 34 11:27:30 -5.06 -3.55 -62.735574 0 3 +1.0000
iter: 35 11:27:40 -5.81 -3.62 -62.735676 0 2 +1.0000
iter: 36 11:27:44 -5.63 -3.61 -62.735671 0 3 +1.0000
iter: 37 11:27:55 -4.23 -3.57 -62.735632 0 4 +1.0000
iter: 38 11:28:06 -4.46 -3.51 -62.735661 0 4 +1.0000
iter: 39 11:28:16 -5.27 -4.31 -62.735604 0 2 +1.0000
iter: 40 11:28:20 -5.90 -4.16 -62.735722 0 1 +1.0000
iter: 41 11:28:48 -6.37 -4.07 -62.735631 0 1 +1.0000
iter: 42 11:28:58 -6.47 -4.06 -62.735793 0 1 +1.0000
iter: 43 11:29:09 -6.52 -3.98 -62.735596 0 2 +1.0000
iter: 44 11:29:13 -6.56 -4.08 -62.735613 0 2 +1.0000
iter: 45 11:29:16 -7.08 -4.16 -62.735665 0 1 +1.0000
iter: 46 11:29:20 -7.28 -4.16 -62.735649 0 2 +1.0000
iter: 47 11:29:24 -5.57 -4.18 -62.735612 0 3 +1.0000
iter: 48 11:29:35 -6.11 -4.15 -62.735719 0 1 +1.0000
iter: 49 11:29:45 -6.10 -4.13 -62.735669 0 3 +1.0000
iter: 50 11:29:55 -6.67 -4.29 -62.735665 0 2 +1.0000
iter: 51 11:29:58 -7.22 -4.28 -62.735586 0 1 +1.0000
iter: 52 11:30:02 -6.37 -4.29 -62.735564 0 2 +1.0000
iter: 53 11:30:06 -6.51 -4.41 -62.735652 0 2 +1.0000
iter: 54 11:30:10 -6.61 -4.77 -62.735688 0 2 +1.0000
iter: 55 11:30:14 -7.02 -4.73 -62.735570 0 1 +1.0000
iter: 56 11:30:17 -7.20 -4.66 -62.735681 0 1 +1.0000
iter: 57 11:30:21 -7.54 -4.55 -62.735666 0 1 +1.0000
------------------------------------
Converged After 57 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.979408
Potential: -84.328072
External: +0.000000
XC: -59.807701
Entropy (-ST): -0.000000
Local: +1.420699
-------------------------
Free Energy: -62.735666
Zero Kelvin: -62.735666
Fermi Level: -11.87705
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.74890 1.00000 -37.14875 1.00000
1 -30.71109 1.00000 -30.46689 1.00000
2 -27.93297 1.00000 -27.72506 1.00000
3 -27.53374 1.00000 -27.25892 1.00000
4 -24.93894 1.00000 -24.74652 1.00000
5 -23.96575 1.00000 -23.75285 1.00000
6 -22.49170 1.00000 -22.32461 1.00000
7 -20.94926 1.00000 -20.77178 1.00000
8 -20.47849 1.00000 -20.33365 1.00000
9 -19.53914 1.00000 -18.95057 1.00000
10 -18.98230 1.00000 -18.90540 1.00000
11 -18.89215 1.00000 -18.82684 1.00000
12 -18.16947 1.00000 -18.08727 1.00000
13 -17.22855 1.00000 -17.07264 1.00000
14 -16.49873 1.00000 -16.45381 1.00000
15 -16.21387 1.00000 -15.73214 1.00000
16 -13.53210 1.00000 -13.73962 1.00000
17 -13.08767 1.00000 -10.66643 0.00000
18 -6.76843 0.00000 -6.38421 0.00000
19 -6.61319 0.00000 -6.15151 0.00000
20 -3.50991 0.00000 -3.41782 0.00000
21 -2.97271 0.00000 -2.77463 0.00000
22 -2.83538 0.00000 -2.64606 0.00000
23 -2.45198 0.00000 -2.28752 0.00000
24 -1.57878 0.00000 -1.41945 0.00000
25 -1.49103 0.00000 -1.37508 0.00000
26 -1.27301 0.00000 -1.17038 0.00000
27 -0.49130 0.00000 -0.40261 0.00000
28 -0.33257 0.00000 -0.21955 0.00000
29 -0.14413 0.00000 -0.06897 0.00000
30 0.05844 0.00000 0.19767 0.00000
31 0.33845 0.00000 0.44947 0.00000
32 0.48530 0.00000 0.53652 0.00000
33 0.80549 0.00000 0.90318 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.337, 5.601, 3.412): 6.115 -5.566
1 ( 2.111, 3.365, 3.914): 4.909 -4.639
2 ( 4.930, 5.608, 3.380): 4.852 -4.622
3 ( 4.946, 3.018, 4.267): 3.515 -2.993
4 ( 5.202, 3.473, 4.502): 5.070 -4.876
5 ( 5.090, 4.535, 3.914): 5.237 -5.072
6 ( 4.000, 4.862, 3.636): 5.169 -5.036
7 ( 3.194, 3.047, 4.307): 5.205 -5.031
8 ( 2.876, 5.252, 3.332): 6.167 -5.854
9 ( 3.371, 1.919, 4.687): 4.938 -4.596
10 ( 6.168, 4.187, 4.290): 4.968 -4.614
11 ( 5.410, 2.352, 4.905): 4.892 -4.588
12 ( 2.747, 6.000, 3.019): 6.054 -5.583
13 ( 3.058, 4.113, 3.820): 5.168 -5.032
14 ( 4.312, 2.704, 4.605): 5.123 -4.929
15 ( 2.411, 5.406, 2.926): 6.094 -5.558
16 ( 4.508, 4.653, 3.558): 3.406 -2.898
17 ( 3.154, 3.358, 3.896): 3.429 -2.920
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.194, 5.538, 3.161): 6.231 -5.708
1 ( 4.933, 5.607, 3.364): 4.860 -4.630
2 ( 2.106, 3.355, 3.893): 4.926 -4.659
3 ( 5.238, 3.452, 4.410): 5.148 -4.961
4 ( 4.299, 2.689, 4.576): 5.155 -4.967
5 ( 3.200, 3.054, 4.358): 5.141 -4.958
6 ( 3.067, 4.101, 3.784): 5.194 -5.059
7 ( 4.005, 4.842, 3.561): 5.202 -5.069
8 ( 2.818, 5.158, 3.068): 5.585 -5.132
9 ( 6.162, 4.191, 4.302): 4.960 -4.602
10 ( 5.029, 4.595, 4.119): 4.806 -4.571
11 ( 5.426, 2.327, 4.882): 4.917 -4.617
12 ( 2.740, 6.001, 2.998): 6.067 -5.609
13 ( 3.371, 1.927, 4.699): 4.931 -4.588
14 ( 5.119, 4.280, 3.642): 3.827 -3.424
15 ( 2.789, 5.369, 3.566): 5.452 -4.970
16 ( 3.482, 2.900, 4.093): 3.420 -2.934
--------------------------------------------------
Total SIC energy : 11.26849
Stabilizing potential: 0.00000
Center of Charge: [ 4.13627196 4.27844771 3.87352141]
Total Magnetic Moment: 1.000000
Spin contamination: 0.200218 electrons
Local Magnetic Moments:
0 -0.091820964979
1 0.369400574625
2 -0.0648266125445
3 0.135535876237
4 0.118468710531
5 0.181265464966
6 0.00178206962489
7 -0.0113195406338
8 0.000981927013008
9 -0.00457173032744
10 -0.00576790753811
11 -0.00239372626324
12 0.373265859289
Forces in eV/Ang:
0 C -0.27285 0.14638 0.10639
1 C -0.15104 -0.16683 -0.01439
2 C -0.15760 -0.03825 0.20607
3 C 0.31719 -0.00443 0.30266
4 C 0.02256 -0.05841 -0.14064
5 C 0.22309 -0.05372 -0.08495
6 H 0.08011 0.13085 0.09060
7 H -0.02834 0.34121 0.00023
8 H -0.01978 0.08720 -0.12447
9 H -0.00839 -0.07593 0.01039
10 H -0.22316 0.02731 0.06988
11 H -0.27328 -0.25677 0.19579
12 O 0.04647 -0.00567 -0.29675
Positions:
0 C 3.6306 2.5364 4.4873
1 C 4.9884 2.8318 4.6181
2 C 5.4991 4.0640 4.1767
3 C 4.7058 4.9714 3.5668
4 C 3.3328 4.6849 3.5443
5 C 2.7893 3.4541 3.9673
6 H 3.2335 1.5976 4.8062
7 H 5.6383 2.0875 5.0558
8 H 6.5198 4.2829 4.3733
9 H 5.0712 5.9257 3.2191
10 H 1.7482 3.2620 3.8369
11 H 2.9337 6.3660 2.8259
12 O 2.4963 5.5541 3.1342
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | H CHC H |
| |H HOC |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 11:31:14 +0.99 -59.885308 0 14 +1.0000
iter: 2 11:31:25 -0.30 -1.30 -63.814019 0 5 +1.0000
iter: 3 11:31:36 -1.19 -1.25 -64.396514 0 6 +1.0000
iter: 4 11:31:54 -0.12 -1.18 -62.040131 0 9 +1.0000
iter: 5 11:32:05 -0.74 -2.02 -62.666177 0 7 +1.0000
iter: 6 11:32:16 -1.10 -1.88 -62.883209 0 6 +1.0000
iter: 7 11:32:27 -1.63 -1.63 -62.830319 0 6 +1.0000
iter: 8 11:32:38 -2.22 -1.76 -62.816845 0 7 +1.0000
iter: 9 11:32:56 -2.19 -1.85 -62.770601 0 6 +1.0000
iter: 10 11:33:07 -2.29 -2.03 -62.752602 0 5 +1.0000
iter: 11 11:33:17 -1.52 -2.22 -62.731070 0 7 +1.0000
iter: 12 11:33:28 -2.11 -2.24 -62.744921 0 6 +1.0000
iter: 13 11:33:39 -2.73 -2.70 -62.750956 0 5 +1.0000
iter: 14 11:33:50 -2.98 -2.45 -62.750267 0 5 +1.0000
iter: 15 11:34:01 -2.86 -2.53 -62.749048 0 5 +1.0000
iter: 16 11:34:12 -3.59 -2.53 -62.750022 0 5 +1.0000
iter: 17 11:34:23 -3.41 -2.54 -62.748591 0 5 +1.0000
iter: 18 11:34:46 -2.94 -2.65 -62.745598 0 6 +1.0000
iter: 19 11:34:56 -3.50 -2.82 -62.747483 0 4 +1.0000
iter: 20 11:35:14 -3.91 -2.79 -62.747909 0 5 +1.0000
iter: 21 11:35:37 -3.77 -2.80 -62.747133 0 5 +1.0000
iter: 22 11:35:48 -4.02 -2.89 -62.747091 0 5 +1.0000
iter: 23 11:35:59 -4.20 -2.96 -62.747341 0 4 +1.0000
iter: 24 11:36:31 -4.03 -2.94 -62.747889 0 5 +1.0000
iter: 25 11:36:41 -4.24 -2.89 -62.747512 0 5 +1.0000
iter: 26 11:37:24 -4.24 -2.94 -62.747294 0 4 +1.0000
iter: 27 11:37:34 -4.40 -2.91 -62.747250 0 4 +1.0000
iter: 28 11:37:54 -4.37 -2.95 -62.747335 0 5 +1.0000
iter: 29 11:38:22 -4.44 -2.99 -62.747314 0 4 +1.0000
iter: 30 11:38:33 -4.38 -2.99 -62.747277 0 4 +1.0000
iter: 31 11:38:44 -4.79 -3.06 -62.747318 0 3 +1.0000
iter: 32 11:38:54 -4.55 -3.11 -62.747237 0 4 +1.0000
iter: 33 11:39:16 -4.40 -3.22 -62.747168 0 4 +1.0000
iter: 34 11:40:08 -4.72 -3.47 -62.747215 0 3 +1.0000
iter: 35 11:40:19 -4.96 -3.38 -62.747255 0 4 +1.0000
iter: 36 11:40:50 -5.23 -3.46 -62.747241 0 3 +1.0000
iter: 37 11:41:01 -5.27 -3.49 -62.747240 0 3 +1.0000
iter: 38 11:41:27 -5.40 -3.54 -62.747252 0 3 +1.0000
iter: 39 11:41:48 -5.86 -3.56 -62.747230 0 2 +1.0000
iter: 40 11:42:20 -5.05 -3.60 -62.747222 0 4 +1.0000
iter: 41 11:42:30 -5.78 -3.67 -62.747259 0 1 +1.0000
iter: 42 11:42:51 -5.90 -3.66 -62.747236 0 3 +1.0000
iter: 43 11:43:12 -6.57 -3.71 -62.747233 0 2 +1.0000
iter: 44 11:43:33 -5.94 -3.72 -62.747233 0 3 +1.0000
iter: 45 11:43:44 -6.44 -3.74 -62.747223 0 1 +1.0000
iter: 46 11:43:47 -6.03 -3.73 -62.747231 0 3 +1.0000
iter: 47 11:43:51 -6.70 -3.75 -62.747218 0 1 +1.0000
iter: 48 11:43:55 -6.91 -3.75 -62.747229 0 2 +1.0000
iter: 49 11:43:59 -6.32 -3.76 -62.747237 0 3 +1.0000
iter: 50 11:44:03 -6.03 -3.74 -62.747239 0 3 +1.0000
iter: 51 11:44:07 -6.77 -3.77 -62.747228 0 2 +1.0000
iter: 52 11:44:10 -6.01 -3.78 -62.747226 0 3 +1.0000
iter: 53 11:44:20 -5.77 -3.78 -62.747237 0 3 +1.0000
iter: 54 11:44:40 -6.26 -3.86 -62.747238 0 2 +1.0000
iter: 55 11:45:00 -6.56 -3.89 -62.747230 0 2 +1.0000
iter: 56 11:45:10 -6.91 -3.92 -62.747235 0 2 +1.0000
iter: 57 11:45:14 -6.76 -3.95 -62.747237 0 3 +1.0000
iter: 58 11:45:17 -7.31 -3.97 -62.747265 0 1 +1.0000
iter: 59 11:45:21 -6.26 -3.98 -62.747269 0 2 +1.0000
iter: 60 11:45:25 -6.09 -4.06 -62.747246 0 3 +1.0000
iter: 61 11:45:29 -6.29 -4.11 -62.747223 0 2 +1.0000
iter: 62 11:45:33 -6.86 -4.24 -62.747222 0 1 +1.0000
iter: 63 11:45:36 -7.39 -4.25 -62.747249 0 1 +1.0000
iter: 64 11:45:40 -6.90 -4.26 -62.747206 0 2 +1.0000
iter: 65 11:45:44 -6.71 -4.39 -62.747206 0 2 +1.0000
iter: 66 11:45:48 -6.75 -4.64 -62.747244 0 2 +1.0000
iter: 67 11:45:52 -7.10 -4.60 -62.747222 0 1 +1.0000
iter: 68 11:45:55 -7.38 -4.55 -62.747239 0 2 +1.0000
iter: 69 11:45:59 -7.40 -4.64 -62.747234 0 2 +1.0000
------------------------------------
Converged After 69 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.589139
Potential: -84.040584
External: +0.000000
XC: -59.726201
Entropy (-ST): -0.000000
Local: +1.430412
-------------------------
Free Energy: -62.747234
Zero Kelvin: -62.747234
Fermi Level: -11.86975
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.77361 1.00000 -37.17222 1.00000
1 -30.71340 1.00000 -30.46154 1.00000
2 -27.94850 1.00000 -27.72875 1.00000
3 -27.52471 1.00000 -27.24629 1.00000
4 -24.94248 1.00000 -24.74539 1.00000
5 -23.96261 1.00000 -23.74662 1.00000
6 -22.48875 1.00000 -22.31733 1.00000
7 -20.95036 1.00000 -20.76362 1.00000
8 -20.47844 1.00000 -20.33204 1.00000
9 -19.54395 1.00000 -18.96545 1.00000
10 -18.99364 1.00000 -18.91328 1.00000
11 -18.89835 1.00000 -18.83203 1.00000
12 -18.18141 1.00000 -18.09514 1.00000
13 -17.23256 1.00000 -17.06930 1.00000
14 -16.51383 1.00000 -16.46512 1.00000
15 -16.20021 1.00000 -15.75642 1.00000
16 -13.53571 1.00000 -13.77246 1.00000
17 -13.08082 1.00000 -10.65869 0.00000
18 -6.78354 0.00000 -6.38953 0.00000
19 -6.61670 0.00000 -6.16528 0.00000
20 -3.51629 0.00000 -3.42664 0.00000
21 -3.00757 0.00000 -2.80186 0.00000
22 -2.84524 0.00000 -2.66491 0.00000
23 -2.48324 0.00000 -2.31313 0.00000
24 -1.58852 0.00000 -1.43885 0.00000
25 -1.50510 0.00000 -1.37770 0.00000
26 -1.29190 0.00000 -1.19059 0.00000
27 -0.49084 0.00000 -0.40469 0.00000
28 -0.36012 0.00000 -0.24220 0.00000
29 -0.14917 0.00000 -0.07251 0.00000
30 0.05676 0.00000 0.19294 0.00000
31 0.34932 0.00000 0.46240 0.00000
32 0.47026 0.00000 0.52280 0.00000
33 0.78125 0.00000 0.88234 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.335, 5.585, 3.383): 6.114 -5.564
1 ( 2.111, 3.347, 3.903): 4.903 -4.632
2 ( 4.926, 5.606, 3.350): 4.848 -4.616
3 ( 4.936, 3.009, 4.274): 3.515 -2.993
4 ( 5.200, 3.482, 4.496): 5.069 -4.877
5 ( 5.090, 4.538, 3.897): 5.239 -5.074
6 ( 3.999, 4.854, 3.606): 5.164 -5.032
7 ( 3.197, 3.041, 4.291): 5.217 -5.044
8 ( 2.872, 5.235, 3.302): 6.170 -5.857
9 ( 3.375, 1.924, 4.695): 4.939 -4.599
10 ( 6.163, 4.204, 4.296): 4.965 -4.612
11 ( 5.406, 2.370, 4.926): 4.891 -4.589
12 ( 2.745, 5.981, 2.988): 6.053 -5.586
13 ( 3.056, 4.102, 3.798): 5.166 -5.030
14 ( 4.312, 2.712, 4.606): 5.125 -4.932
15 ( 2.403, 5.388, 2.897): 6.099 -5.562
16 ( 4.526, 4.649, 3.548): 3.401 -2.891
17 ( 3.148, 3.366, 3.882): 3.426 -2.915
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.189, 5.519, 3.129): 6.234 -5.712
1 ( 4.930, 5.606, 3.334): 4.855 -4.624
2 ( 2.106, 3.337, 3.882): 4.920 -4.653
3 ( 5.238, 3.461, 4.408): 5.142 -4.955
4 ( 4.300, 2.695, 4.575): 5.159 -4.972
5 ( 3.202, 3.051, 4.345): 5.148 -4.965
6 ( 3.066, 4.090, 3.761): 5.191 -5.057
7 ( 4.004, 4.834, 3.534): 5.193 -5.059
8 ( 2.816, 5.143, 3.038): 5.591 -5.140
9 ( 6.157, 4.208, 4.307): 4.957 -4.601
10 ( 5.020, 4.602, 4.113): 4.753 -4.510
11 ( 5.423, 2.344, 4.904): 4.916 -4.619
12 ( 2.736, 5.985, 2.972): 6.067 -5.612
13 ( 3.374, 1.932, 4.706): 4.933 -4.591
14 ( 5.126, 4.285, 3.621): 3.891 -3.498
15 ( 2.784, 5.352, 3.536): 5.448 -4.965
16 ( 3.487, 2.895, 4.090): 3.415 -2.928
--------------------------------------------------
Total SIC energy : 11.25520
Stabilizing potential: 0.00000
Center of Charge: [ 4.13118437 4.27692048 3.8706628 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.202341 electrons
Local Magnetic Moments:
0 -0.0933812794528
1 0.372187868049
2 -0.0659606475328
3 0.134307451461
4 0.117693479658
5 0.184255344284
6 0.00182319134633
7 -0.0114203411284
8 0.000941432426656
9 -0.00459281042983
10 -0.00589497723095
11 -0.00208269871232
12 0.372123987262
Forces in eV/Ang:
0 C -0.23493 0.11641 0.13095
1 C -0.09109 -0.13266 -0.00570
2 C -0.12673 -0.03897 0.29549
3 C 0.17519 -0.01566 0.31943
4 C 0.03286 -0.11054 -0.15624
5 C 0.16548 -0.04478 -0.11128
6 H 0.08043 0.09304 0.09737
7 H -0.00091 0.35142 -0.03793
8 H -0.04027 0.04971 -0.15980
9 H -0.03251 -0.14917 0.04564
10 H -0.12001 0.11177 0.03841
11 H -0.29585 -0.23473 0.12784
12 O 0.10461 0.06932 -0.24068
Positions:
0 C 3.6316 2.5369 4.4892
1 C 4.9865 2.8421 4.6253
2 C 5.4971 4.0758 4.1763
3 C 4.7065 4.9717 3.5472
4 C 3.3343 4.6705 3.5224
5 C 2.7894 3.4433 3.9505
6 H 3.2337 1.6026 4.8207
7 H 5.6315 2.1109 5.0871
8 H 6.5127 4.3102 4.3862
9 H 5.0628 5.9252 3.1800
10 H 1.7480 3.2433 3.8247
11 H 2.9295 6.3422 2.8018
12 O 2.4923 5.5304 3.1059
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 11:46:59 +0.99 -59.885366 0 14 +1.0000
iter: 2 11:47:10 -0.29 -1.30 -63.792030 0 5 +1.0000
iter: 3 11:47:21 -1.19 -1.25 -64.356878 0 7 +1.0000
iter: 4 11:47:39 -0.15 -1.18 -62.110989 0 9 +1.0000
iter: 5 11:47:50 -0.74 -2.00 -62.677249 0 7 +1.0000
iter: 6 11:48:01 -1.13 -1.90 -62.878394 0 6 +1.0000
iter: 7 11:48:12 -1.70 -1.67 -62.841157 0 6 +1.0000
iter: 8 11:48:30 -2.29 -1.78 -62.834413 0 7 +1.0000
iter: 9 11:48:55 -2.11 -1.84 -62.779050 0 6 +1.0000
iter: 10 11:49:05 -2.27 -2.04 -62.763950 0 5 +1.0000
iter: 11 11:49:37 -1.48 -2.22 -62.743846 0 7 +1.0000
iter: 12 11:49:48 -2.03 -2.16 -62.758400 0 6 +1.0000
iter: 13 11:49:59 -2.55 -2.53 -62.767291 0 5 +1.0000
iter: 14 11:50:10 -2.73 -2.33 -62.767489 0 5 +1.0000
iter: 15 11:50:21 -2.70 -2.38 -62.763194 0 6 +1.0000
iter: 16 11:51:13 -3.07 -2.42 -62.766579 0 6 +1.0000
iter: 17 11:51:24 -3.33 -2.42 -62.764514 0 5 +1.0000
iter: 18 11:52:03 -2.76 -2.48 -62.759781 0 6 +1.0000
iter: 19 11:52:34 -2.72 -2.58 -62.758134 0 5 +1.0000
iter: 20 11:52:45 -3.01 -2.72 -62.759757 0 5 +1.0000
iter: 21 11:52:56 -3.11 -2.85 -62.761082 0 5 +1.0000
iter: 22 11:53:21 -3.75 -2.87 -62.761808 0 4 +1.0000
iter: 23 11:53:31 -4.30 -2.84 -62.762058 0 3 +1.0000
iter: 24 11:54:04 -3.33 -2.78 -62.760220 0 5 +1.0000
iter: 25 11:54:15 -3.82 -3.24 -62.760862 0 4 +1.0000
iter: 26 11:54:26 -3.80 -3.26 -62.760971 0 4 +1.0000
iter: 27 11:54:36 -3.54 -3.32 -62.761384 0 4 +1.0000
iter: 28 11:54:47 -3.71 -3.05 -62.761462 0 4 +1.0000
iter: 29 11:55:12 -3.78 -3.04 -62.762010 0 4 +1.0000
iter: 30 11:55:30 -3.79 -2.88 -62.761288 0 4 +1.0000
iter: 31 11:55:59 -4.45 -3.05 -62.761510 0 3 +1.0000
iter: 32 11:56:31 -4.78 -3.04 -62.761560 0 3 +1.0000
iter: 33 11:56:59 -4.15 -3.03 -62.761151 0 4 +1.0000
iter: 34 11:57:16 -3.37 -3.16 -62.761033 0 5 +1.0000
iter: 35 11:57:27 -3.84 -2.99 -62.761292 0 4 +1.0000
iter: 36 11:57:59 -3.96 -3.02 -62.761135 0 4 +1.0000
iter: 37 11:58:10 -4.32 -3.25 -62.761195 0 3 +1.0000
iter: 38 11:58:27 -3.70 -3.31 -62.761341 0 5 +1.0000
iter: 39 11:58:45 -3.98 -3.05 -62.761633 0 4 +1.0000
iter: 40 11:58:56 -3.53 -2.98 -62.760919 0 5 +1.0000
iter: 41 11:59:07 -4.21 -3.47 -62.761202 0 3 +1.0000
iter: 42 11:59:17 -4.52 -3.49 -62.761228 0 4 +1.0000
iter: 43 11:59:28 -5.10 -3.54 -62.761251 0 3 +1.0000
iter: 44 11:59:39 -5.23 -3.50 -62.761279 0 3 +1.0000
iter: 45 11:59:49 -5.27 -3.56 -62.761292 0 3 +1.0000
iter: 46 12:00:17 -5.47 -3.58 -62.761292 0 2 +1.0000
iter: 47 12:00:28 -5.62 -3.56 -62.761216 0 3 +1.0000
iter: 48 12:00:38 -5.57 -3.63 -62.761239 0 3 +1.0000
iter: 49 12:00:42 -5.91 -3.68 -62.761268 0 2 +1.0000
iter: 50 12:00:46 -6.06 -3.68 -62.761267 0 3 +1.0000
iter: 51 12:00:56 -6.30 -3.67 -62.761246 0 3 +1.0000
iter: 52 12:01:00 -6.13 -3.71 -62.761225 0 3 +1.0000
iter: 53 12:01:04 -6.46 -3.75 -62.761234 0 2 +1.0000
iter: 54 12:01:07 -5.93 -3.77 -62.761267 0 3 +1.0000
iter: 55 12:01:11 -5.65 -3.86 -62.761239 0 3 +1.0000
iter: 56 12:01:15 -6.05 -4.01 -62.761224 0 2 +1.0000
iter: 57 12:01:19 -5.31 -3.98 -62.761280 0 3 +1.0000
iter: 58 12:01:39 -5.72 -3.73 -62.761231 0 2 +1.0000
iter: 59 12:01:49 -5.41 -3.71 -62.761289 0 3 +1.0000
iter: 60 12:02:00 -5.94 -3.98 -62.761288 0 2 +1.0000
iter: 61 12:02:18 -6.00 -4.03 -62.761270 0 3 +1.0000
iter: 62 12:02:28 -6.31 -4.06 -62.761254 0 2 +1.0000
iter: 63 12:02:32 -6.88 -4.11 -62.761257 0 1 +1.0000
iter: 64 12:02:36 -5.62 -4.14 -62.761242 0 3 +1.0000
iter: 65 12:02:40 -5.92 -3.98 -62.761264 0 3 +1.0000
iter: 66 12:02:44 -6.68 -4.29 -62.761282 0 2 +1.0000
iter: 67 12:02:47 -6.79 -4.39 -62.761281 0 2 +1.0000
iter: 68 12:02:51 -7.02 -4.41 -62.761238 0 1 +1.0000
iter: 69 12:03:01 -7.04 -4.46 -62.761239 0 2 +1.0000
iter: 70 12:03:05 -7.67 -4.40 -62.761235 0 1 +1.0000
------------------------------------
Converged After 70 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.377389
Potential: -83.885259
External: +0.000000
XC: -59.689309
Entropy (-ST): -0.000000
Local: +1.435943
-------------------------
Free Energy: -62.761235
Zero Kelvin: -62.761235
Fermi Level: -11.86276
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.80790 1.00000 -37.21369 1.00000
1 -30.71459 1.00000 -30.46065 1.00000
2 -27.97060 1.00000 -27.74534 1.00000
3 -27.51540 1.00000 -27.23464 1.00000
4 -24.94979 1.00000 -24.75162 1.00000
5 -23.96482 1.00000 -23.74735 1.00000
6 -22.47936 1.00000 -22.30849 1.00000
7 -20.95435 1.00000 -20.76074 1.00000
8 -20.47749 1.00000 -20.33235 1.00000
9 -19.55823 1.00000 -18.98784 1.00000
10 -19.01020 1.00000 -18.93002 1.00000
11 -18.91234 1.00000 -18.84739 1.00000
12 -18.19807 1.00000 -18.10267 1.00000
13 -17.23622 1.00000 -17.07219 1.00000
14 -16.54348 1.00000 -16.48743 1.00000
15 -16.18138 1.00000 -15.76400 1.00000
16 -13.55085 1.00000 -13.78705 1.00000
17 -13.07643 1.00000 -10.64908 0.00000
18 -6.79674 0.00000 -6.40183 0.00000
19 -6.62787 0.00000 -6.17663 0.00000
20 -3.52705 0.00000 -3.44032 0.00000
21 -3.05238 0.00000 -2.83648 0.00000
22 -2.86018 0.00000 -2.68998 0.00000
23 -2.50253 0.00000 -2.32844 0.00000
24 -1.59911 0.00000 -1.45259 0.00000
25 -1.50950 0.00000 -1.37813 0.00000
26 -1.30919 0.00000 -1.20750 0.00000
27 -0.49367 0.00000 -0.41482 0.00000
28 -0.39160 0.00000 -0.26450 0.00000
29 -0.15450 0.00000 -0.07863 0.00000
30 0.05913 0.00000 0.19213 0.00000
31 0.35652 0.00000 0.46963 0.00000
32 0.45933 0.00000 0.51502 0.00000
33 0.75504 0.00000 0.85943 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.385, 5.564, 3.391): 6.067 -5.524
1 ( 2.112, 3.333, 3.888): 4.900 -4.628
2 ( 4.921, 5.605, 3.319): 4.842 -4.609
3 ( 4.913, 2.989, 4.289): 3.516 -2.993
4 ( 5.199, 3.492, 4.491): 5.070 -4.879
5 ( 5.089, 4.547, 3.890): 5.238 -5.072
6 ( 3.999, 4.847, 3.583): 5.160 -5.027
7 ( 3.198, 3.032, 4.276): 5.224 -5.052
8 ( 2.872, 5.198, 3.234): 6.162 -5.845
9 ( 3.376, 1.927, 4.705): 4.939 -4.599
10 ( 6.158, 4.224, 4.304): 4.962 -4.611
11 ( 5.401, 2.389, 4.949): 4.893 -4.594
12 ( 2.741, 5.953, 2.946): 6.055 -5.592
13 ( 3.057, 4.091, 3.782): 5.167 -5.031
14 ( 4.310, 2.721, 4.613): 5.123 -4.930
15 ( 2.344, 5.382, 2.890): 6.155 -5.617
16 ( 4.561, 4.640, 3.540): 3.404 -2.894
17 ( 3.139, 3.384, 3.858): 3.429 -2.917
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.185, 5.493, 3.096): 6.234 -5.713
1 ( 4.925, 5.605, 3.303): 4.848 -4.616
2 ( 2.107, 3.323, 3.867): 4.918 -4.649
3 ( 5.236, 3.472, 4.410): 5.133 -4.946
4 ( 4.299, 2.701, 4.578): 5.160 -4.974
5 ( 3.202, 3.045, 4.331): 5.158 -4.977
6 ( 3.068, 4.076, 3.740): 5.194 -5.059
7 ( 4.005, 4.826, 3.511): 5.187 -5.052
8 ( 2.817, 5.124, 3.014): 5.609 -5.162
9 ( 6.152, 4.228, 4.314): 4.954 -4.600
10 ( 5.013, 4.612, 4.107): 4.721 -4.473
11 ( 5.419, 2.363, 4.927): 4.920 -4.625
12 ( 2.732, 5.962, 2.946): 6.067 -5.615
13 ( 3.375, 1.935, 4.716): 4.932 -4.592
14 ( 5.131, 4.291, 3.609): 3.930 -3.544
15 ( 2.777, 5.333, 3.511): 5.440 -4.957
16 ( 3.492, 2.891, 4.094): 3.402 -2.912
--------------------------------------------------
Total SIC energy : 11.23135
Stabilizing potential: 0.00000
Center of Charge: [ 4.12568638 4.27223131 3.86414772]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204911 electrons
Local Magnetic Moments:
0 -0.0956723143651
1 0.376193328579
2 -0.0672176012529
3 0.134031579416
4 0.11691763871
5 0.188339626589
6 0.00188343090405
7 -0.0114438283847
8 0.000948274812772
9 -0.00463990520925
10 -0.00602473222302
11 -0.00195677088278
12 0.368641273307
Forces in eV/Ang:
0 C -0.20368 0.12145 0.13344
1 C -0.10564 -0.02193 0.03703
2 C -0.11536 -0.04187 0.31976
3 C 0.06663 -0.06472 0.29847
4 C 0.01343 -0.10637 -0.22960
5 C 0.19367 -0.07446 -0.04225
6 H 0.11045 0.08486 0.10494
7 H 0.06392 0.30936 -0.04515
8 H -0.05164 0.00144 -0.16181
9 H -0.03247 -0.24324 0.10456
10 H -0.06956 0.15710 0.01104
11 H -0.29764 -0.17935 0.03407
12 O 0.15736 0.11650 -0.23374
Positions:
0 C 3.6321 2.5380 4.4931
1 C 4.9841 2.8536 4.6356
2 C 5.4934 4.0875 4.1774
3 C 4.7040 4.9694 3.5257
4 C 3.3324 4.6573 3.5005
5 C 2.7881 3.4333 3.9372
6 H 3.2359 1.6061 4.8333
7 H 5.6270 2.1336 5.1177
8 H 6.5044 4.3351 4.4015
9 H 5.0532 5.9209 3.1414
10 H 1.7472 3.2242 3.8105
11 H 2.9249 6.3203 2.7707
12 O 2.4868 5.5111 3.0801
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 12:03:44 +0.92 -60.280375 0 14 +1.0000
iter: 2 12:03:55 -0.35 -1.31 -63.655023 0 5 +1.0000
iter: 3 12:04:06 -1.24 -1.27 -64.142892 0 6 +1.0000
iter: 4 12:04:24 -0.21 -1.19 -62.194097 0 9 +1.0000
iter: 5 12:04:35 -0.82 -2.05 -62.704976 0 7 +1.0000
iter: 6 12:04:46 -1.23 -1.92 -62.871516 0 6 +1.0000
iter: 7 12:05:04 -1.81 -1.71 -62.844157 0 6 +1.0000
iter: 8 12:05:21 -2.33 -1.81 -62.830965 0 7 +1.0000
iter: 9 12:05:45 -2.26 -1.87 -62.791061 0 6 +1.0000
iter: 10 12:05:56 -2.29 -2.04 -62.772865 0 5 +1.0000
iter: 11 12:06:14 -1.60 -2.23 -62.753719 0 7 +1.0000
iter: 12 12:06:25 -2.10 -2.29 -62.767069 0 6 +1.0000
iter: 13 12:06:36 -2.45 -2.69 -62.775623 0 6 +1.0000
iter: 14 12:07:01 -2.79 -2.37 -62.777588 0 4 +1.0000
iter: 15 12:07:11 -2.83 -2.31 -62.774827 0 5 +1.0000
iter: 16 12:07:36 -3.29 -2.39 -62.772950 0 5 +1.0000
iter: 17 12:07:59 -3.21 -2.46 -62.778532 0 5 +1.0000
iter: 18 12:08:24 -3.34 -2.35 -62.772261 0 6 +1.0000
iter: 19 12:08:35 -2.17 -2.47 -62.763363 0 6 +1.0000
iter: 20 12:08:46 -2.54 -2.52 -62.768049 0 6 +1.0000
iter: 21 12:08:57 -3.21 -2.89 -62.769596 0 5 +1.0000
iter: 22 12:09:14 -3.59 -2.92 -62.769904 0 3 +1.0000
iter: 23 12:09:25 -3.74 -2.94 -62.770134 0 4 +1.0000
iter: 24 12:09:36 -4.00 -3.13 -62.770339 0 4 +1.0000
iter: 25 12:09:54 -4.01 -3.13 -62.770205 0 4 +1.0000
iter: 26 12:10:05 -4.68 -3.15 -62.770287 0 4 +1.0000
iter: 27 12:10:27 -4.18 -3.22 -62.770262 0 4 +1.0000
iter: 28 12:10:45 -4.44 -3.28 -62.770165 0 4 +1.0000
iter: 29 12:10:56 -4.52 -3.41 -62.770152 0 3 +1.0000
iter: 30 12:11:07 -4.95 -3.41 -62.770214 0 3 +1.0000
iter: 31 12:11:49 -4.54 -3.48 -62.770255 0 4 +1.0000
iter: 32 12:12:18 -4.98 -3.42 -62.770301 0 4 +1.0000
iter: 33 12:12:29 -4.72 -3.40 -62.770233 0 4 +1.0000
iter: 34 12:12:40 -4.77 -3.76 -62.770234 0 3 +1.0000
iter: 35 12:12:50 -5.19 -4.09 -62.770233 0 3 +1.0000
iter: 36 12:13:01 -5.84 -4.09 -62.770230 0 2 +1.0000
iter: 37 12:13:12 -6.11 -4.03 -62.770249 0 2 +1.0000
iter: 38 12:13:22 -6.32 -4.07 -62.770238 0 2 +1.0000
iter: 39 12:13:32 -6.20 -4.03 -62.770276 0 2 +1.0000
iter: 40 12:13:42 -6.49 -4.03 -62.770225 0 2 +1.0000
iter: 41 12:13:53 -6.05 -4.03 -62.770250 0 3 +1.0000
iter: 42 12:14:04 -6.35 -4.02 -62.770251 0 1 +1.0000
iter: 43 12:14:15 -6.32 -4.00 -62.770241 0 2 +1.0000
iter: 44 12:14:25 -6.49 -4.02 -62.770252 0 2 +1.0000
iter: 45 12:14:29 -6.87 -3.99 -62.770250 0 2 +1.0000
iter: 46 12:14:33 -5.58 -3.98 -62.770251 0 3 +1.0000
iter: 47 12:14:43 -6.10 -3.92 -62.770256 0 2 +1.0000
iter: 48 12:14:53 -5.84 -3.90 -62.770260 0 3 +1.0000
iter: 49 12:15:04 -6.04 -3.78 -62.770261 0 3 +1.0000
iter: 50 12:15:22 -6.33 -3.82 -62.770257 0 2 +1.0000
iter: 51 12:15:33 -6.51 -3.79 -62.770270 0 1 +1.0000
iter: 52 12:15:36 -6.67 -3.76 -62.770203 0 1 +1.0000
iter: 53 12:15:46 -6.54 -3.75 -62.770245 0 2 +1.0000
iter: 54 12:15:56 -6.60 -3.74 -62.770272 0 2 +1.0000
iter: 55 12:16:00 -5.92 -3.77 -62.770272 0 3 +1.0000
iter: 56 12:16:04 -4.89 -3.66 -62.770229 0 4 +1.0000
iter: 57 12:16:30 -5.47 -3.93 -62.770229 0 3 +1.0000
iter: 58 12:16:34 -5.20 -3.86 -62.770248 0 3 +1.0000
iter: 59 12:17:02 -5.46 -3.79 -62.770260 0 3 +1.0000
iter: 60 12:17:13 -5.20 -3.91 -62.770247 0 3 +1.0000
iter: 61 12:17:23 -5.93 -4.07 -62.770249 0 3 +1.0000
iter: 62 12:17:27 -6.60 -4.16 -62.770259 0 2 +1.0000
iter: 63 12:17:30 -6.72 -4.22 -62.770255 0 2 +1.0000
iter: 64 12:17:34 -6.26 -4.16 -62.770230 0 2 +1.0000
iter: 65 12:17:38 -6.80 -4.26 -62.770250 0 1 +1.0000
iter: 66 12:17:42 -7.02 -4.24 -62.770254 0 2 +1.0000
iter: 67 12:17:46 -6.68 -4.28 -62.770209 0 2 +1.0000
iter: 68 12:17:50 -7.18 -4.48 -62.770265 0 1 +1.0000
iter: 69 12:17:53 -7.30 -4.50 -62.770302 0 1 +1.0000
iter: 70 12:17:57 -7.55 -4.57 -62.770218 0 1 +1.0000
------------------------------------
Converged After 70 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.850353
Potential: -83.478304
External: +0.000000
XC: -59.575727
Entropy (-ST): -0.000000
Local: +1.433460
-------------------------
Free Energy: -62.770218
Zero Kelvin: -62.770218
Fermi Level: -11.85579
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.82429 1.00000 -37.24572 1.00000
1 -30.71057 1.00000 -30.45507 1.00000
2 -27.98007 1.00000 -27.75131 1.00000
3 -27.50756 1.00000 -27.22589 1.00000
4 -24.95097 1.00000 -24.75754 1.00000
5 -23.96353 1.00000 -23.74532 1.00000
6 -22.46956 1.00000 -22.30156 1.00000
7 -20.95663 1.00000 -20.75911 1.00000
8 -20.47673 1.00000 -20.33102 1.00000
9 -19.56730 1.00000 -18.99224 1.00000
10 -19.02118 1.00000 -18.94048 1.00000
11 -18.91962 1.00000 -18.85387 1.00000
12 -18.21138 1.00000 -18.10684 1.00000
13 -17.23699 1.00000 -17.07333 1.00000
14 -16.56524 1.00000 -16.50376 1.00000
15 -16.16332 1.00000 -15.75949 1.00000
16 -13.55288 1.00000 -13.78902 1.00000
17 -13.06808 1.00000 -10.64349 0.00000
18 -6.80718 0.00000 -6.41710 0.00000
19 -6.64250 0.00000 -6.18668 0.00000
20 -3.54610 0.00000 -3.46287 0.00000
21 -3.09753 0.00000 -2.87069 0.00000
22 -2.87930 0.00000 -2.71845 0.00000
23 -2.51499 0.00000 -2.33800 0.00000
24 -1.61088 0.00000 -1.46857 0.00000
25 -1.51737 0.00000 -1.38200 0.00000
26 -1.31930 0.00000 -1.21856 0.00000
27 -0.50474 0.00000 -0.43168 0.00000
28 -0.41831 0.00000 -0.28523 0.00000
29 -0.15948 0.00000 -0.08327 0.00000
30 0.06165 0.00000 0.19206 0.00000
31 0.36132 0.00000 0.46781 0.00000
32 0.44737 0.00000 0.50908 0.00000
33 0.72759 0.00000 0.83670 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.411, 5.547, 3.380): 6.038 -5.499
1 ( 2.111, 3.318, 3.874): 4.898 -4.625
2 ( 4.914, 5.601, 3.286): 4.838 -4.605
3 ( 4.901, 2.983, 4.303): 3.515 -2.992
4 ( 5.197, 3.502, 4.492): 5.069 -4.880
5 ( 5.085, 4.553, 3.880): 5.235 -5.069
6 ( 3.996, 4.838, 3.559): 5.157 -5.025
7 ( 3.197, 3.026, 4.266): 5.228 -5.056
8 ( 2.866, 5.173, 3.191): 6.151 -5.830
9 ( 3.378, 1.929, 4.715): 4.939 -4.599
10 ( 6.152, 4.244, 4.314): 4.958 -4.609
11 ( 5.397, 2.408, 4.971): 4.893 -4.596
12 ( 2.738, 5.928, 2.910): 6.051 -5.591
13 ( 3.056, 4.080, 3.765): 5.167 -5.031
14 ( 4.308, 2.729, 4.621): 5.121 -4.929
15 ( 2.311, 5.371, 2.879): 6.187 -5.652
16 ( 4.577, 4.634, 3.530): 3.404 -2.893
17 ( 3.134, 3.391, 3.846): 3.428 -2.914
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.180, 5.473, 3.066): 6.234 -5.712
1 ( 4.918, 5.600, 3.272): 4.844 -4.611
2 ( 2.106, 3.307, 3.852): 4.915 -4.646
3 ( 5.233, 3.483, 4.415): 5.127 -4.941
4 ( 4.298, 2.708, 4.583): 5.160 -4.975
5 ( 3.201, 3.039, 4.322): 5.164 -4.983
6 ( 3.067, 4.063, 3.721): 5.195 -5.060
7 ( 4.002, 4.817, 3.487): 5.183 -5.047
8 ( 2.815, 5.104, 2.996): 5.658 -5.223
9 ( 6.146, 4.247, 4.324): 4.951 -4.599
10 ( 5.004, 4.621, 4.098): 4.700 -4.449
11 ( 5.415, 2.382, 4.950): 4.919 -4.627
12 ( 2.728, 5.942, 2.917): 6.067 -5.619
13 ( 3.377, 1.938, 4.726): 4.932 -4.592
14 ( 5.134, 4.294, 3.601): 3.951 -3.568
15 ( 2.767, 5.321, 3.488): 5.395 -4.900
16 ( 3.494, 2.888, 4.099): 3.392 -2.900
--------------------------------------------------
Total SIC energy : 11.21739
Stabilizing potential: 0.00000
Center of Charge: [ 4.1187551 4.26833934 3.85386281]
Total Magnetic Moment: 1.000000
Spin contamination: 0.205682 electrons
Local Magnetic Moments:
0 -0.0968296261356
1 0.3783512863
2 -0.0678749170224
3 0.134222665496
4 0.116306774855
5 0.190810503686
6 0.00191571977004
7 -0.0114696255194
8 0.000972359106548
9 -0.00465859072966
10 -0.00610970800544
11 -0.00207230922227
12 0.366435467423
Forces in eV/Ang:
0 C -0.18580 0.13933 0.12278
1 C -0.09605 0.01912 0.06755
2 C -0.12149 -0.03618 0.31355
3 C 0.01765 -0.10053 0.29922
4 C -0.01059 -0.11325 -0.26387
5 C 0.22908 -0.11558 -0.01005
6 H 0.12775 0.08426 0.11390
7 H 0.07563 0.30564 -0.05571
8 H -0.08865 -0.03504 -0.17669
9 H -0.02993 -0.29712 0.17378
10 H -0.02575 0.19142 -0.00172
11 H -0.30650 -0.16378 -0.00001
12 O 0.29339 0.17625 -0.25199
Positions:
0 C 3.6325 2.5390 4.4985
1 C 4.9814 2.8658 4.6465
2 C 5.4885 4.1002 4.1790
3 C 4.7006 4.9660 3.5049
4 C 3.3307 4.6428 3.4785
5 C 2.7873 3.4225 3.9260
6 H 3.2385 1.6094 4.8471
7 H 5.6233 2.1583 5.1476
8 H 6.4942 4.3613 4.4181
9 H 5.0427 5.9143 3.1033
10 H 1.7471 3.2052 3.7953
11 H 2.9222 6.2975 2.7399
12 O 2.4840 5.4923 3.0546
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC C |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 12:18:29 +0.91 -60.321214 0 14 +1.0000
iter: 2 12:18:40 -0.34 -1.31 -63.642089 0 5 +1.0000
iter: 3 12:18:51 -1.24 -1.26 -64.125021 0 6 +1.0000
iter: 4 12:19:09 -0.23 -1.19 -62.236716 0 9 +1.0000
iter: 5 12:19:20 -0.82 -2.02 -62.706905 0 7 +1.0000
iter: 6 12:19:31 -1.23 -1.95 -62.868101 0 6 +1.0000
iter: 7 12:19:42 -1.89 -1.73 -62.862316 0 5 +1.0000
iter: 8 12:20:00 -2.44 -1.80 -62.853504 0 7 +1.0000
iter: 9 12:20:32 -1.96 -1.84 -62.783703 0 6 +1.0000
iter: 10 12:20:43 -2.29 -2.10 -62.779186 0 5 +1.0000
iter: 11 12:21:00 -1.57 -2.27 -62.768351 0 7 +1.0000
iter: 12 12:21:11 -2.14 -2.13 -62.784369 0 6 +1.0000
iter: 13 12:21:22 -2.40 -2.26 -62.778964 0 6 +1.0000
iter: 14 12:21:33 -2.42 -2.49 -62.790121 0 6 +1.0000
iter: 15 12:21:44 -2.64 -2.32 -62.794310 0 5 +1.0000
iter: 16 12:21:55 -2.40 -2.21 -62.810601 0 6 +1.0000
iter: 17 12:22:13 -2.20 -2.03 -62.796261 0 6 +1.0000
iter: 18 12:22:23 -2.70 -2.13 -62.788920 0 6 +1.0000
iter: 19 12:22:41 -3.31 -2.23 -62.791559 0 4 +1.0000
iter: 20 12:23:11 -2.66 -2.22 -62.780294 0 6 +1.0000
iter: 21 12:23:22 -2.55 -2.24 -62.775650 0 5 +1.0000
iter: 22 12:23:32 -2.02 -2.31 -62.785756 0 7 +1.0000
iter: 23 12:23:43 -2.25 -2.22 -62.775999 0 7 +1.0000
iter: 24 12:23:54 -2.95 -2.30 -62.780680 0 6 +1.0000
iter: 25 12:24:05 -2.58 -2.39 -62.779893 0 5 +1.0000
iter: 26 12:24:16 -3.24 -2.44 -62.783508 0 5 +1.0000
iter: 27 12:24:27 -3.62 -2.37 -62.782019 0 5 +1.0000
iter: 28 12:24:58 -2.31 -2.40 -62.774175 0 6 +1.0000
iter: 29 12:25:09 -2.87 -2.47 -62.777891 0 5 +1.0000
iter: 30 12:25:20 -2.12 -2.51 -62.781599 0 7 +1.0000
iter: 31 12:25:31 -2.69 -2.37 -62.778781 0 5 +1.0000
iter: 32 12:25:42 -3.42 -2.58 -62.778970 0 5 +1.0000
iter: 33 12:25:52 -3.40 -2.65 -62.778129 0 5 +1.0000
iter: 34 12:26:03 -3.69 -2.62 -62.778410 0 4 +1.0000
iter: 35 12:26:14 -2.84 -2.65 -62.780175 0 6 +1.0000
iter: 36 12:26:25 -3.43 -2.61 -62.780976 0 5 +1.0000
iter: 37 12:26:36 -3.64 -2.59 -62.779048 0 5 +1.0000
iter: 38 12:26:46 -3.52 -2.68 -62.781458 0 5 +1.0000
iter: 39 12:26:57 -3.13 -2.55 -62.777796 0 5 +1.0000
iter: 40 12:27:08 -3.26 -2.70 -62.777892 0 4 +1.0000
iter: 41 12:27:19 -2.71 -2.72 -62.780372 0 6 +1.0000
iter: 42 12:27:30 -2.86 -2.58 -62.777039 0 5 +1.0000
iter: 43 12:27:40 -3.59 -2.95 -62.778294 0 4 +1.0000
iter: 44 12:28:12 -3.93 -2.96 -62.778585 0 5 +1.0000
iter: 45 12:28:23 -3.24 -2.96 -62.778269 0 5 +1.0000
iter: 46 12:28:34 -3.56 -2.92 -62.778544 0 5 +1.0000
iter: 47 12:28:44 -3.28 -3.09 -62.779503 0 5 +1.0000
iter: 48 12:28:55 -3.32 -2.79 -62.778150 0 5 +1.0000
iter: 49 12:29:06 -3.74 -3.11 -62.778446 0 3 +1.0000
iter: 50 12:29:17 -4.10 -3.21 -62.778699 0 4 +1.0000
iter: 51 12:29:40 -4.77 -3.20 -62.778727 0 3 +1.0000
iter: 52 12:30:08 -4.88 -3.20 -62.778759 0 3 +1.0000
iter: 53 12:30:36 -5.03 -3.15 -62.778789 0 4 +1.0000
iter: 54 12:31:21 -4.89 -3.15 -62.778836 0 3 +1.0000
iter: 55 12:31:51 -4.22 -3.11 -62.778566 0 4 +1.0000
iter: 56 12:32:02 -4.52 -3.25 -62.778635 0 3 +1.0000
iter: 57 12:32:12 -4.44 -3.28 -62.778721 0 4 +1.0000
iter: 58 12:32:23 -4.77 -3.25 -62.778638 0 3 +1.0000
iter: 59 12:32:34 -5.22 -3.25 -62.778706 0 2 +1.0000
iter: 60 12:32:45 -4.75 -3.24 -62.778648 0 3 +1.0000
iter: 61 12:33:23 -4.39 -3.33 -62.778790 0 4 +1.0000
iter: 62 12:33:34 -4.92 -3.28 -62.778713 0 4 +1.0000
iter: 63 12:33:50 -5.01 -3.47 -62.778701 0 3 +1.0000
iter: 64 12:34:10 -5.53 -3.54 -62.778732 0 2 +1.0000
iter: 65 12:34:38 -5.43 -3.54 -62.778673 0 3 +1.0000
iter: 66 12:34:49 -5.23 -3.54 -62.778678 0 3 +1.0000
iter: 67 12:34:59 -6.01 -3.57 -62.778720 0 2 +1.0000
iter: 68 12:35:02 -6.05 -3.56 -62.778695 0 3 +1.0000
iter: 69 12:35:06 -4.20 -3.56 -62.778701 0 4 +1.0000
iter: 70 12:35:17 -3.96 -3.36 -62.778632 0 4 +1.0000
iter: 71 12:35:28 -4.84 -3.47 -62.778750 0 3 +1.0000
iter: 72 12:35:52 -4.62 -3.62 -62.778676 0 4 +1.0000
iter: 73 12:36:03 -4.88 -3.98 -62.778712 0 3 +1.0000
iter: 74 12:36:35 -5.17 -3.67 -62.778674 0 3 +1.0000
iter: 75 12:36:45 -5.55 -3.85 -62.778686 0 3 +1.0000
iter: 76 12:36:49 -6.03 -4.12 -62.778698 0 2 +1.0000
iter: 77 12:36:53 -6.70 -4.29 -62.778705 0 2 +1.0000
iter: 78 12:36:57 -5.75 -4.21 -62.778688 0 3 +1.0000
iter: 79 12:37:08 -6.10 -4.39 -62.778658 0 1 +1.0000
iter: 80 12:37:18 -6.43 -4.25 -62.778708 0 2 +1.0000
iter: 81 12:37:21 -6.77 -4.33 -62.778714 0 2 +1.0000
iter: 82 12:37:25 -7.40 -4.52 -62.778688 0 1 +1.0000
------------------------------------
Converged After 82 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.654431
Potential: -83.310706
External: +0.000000
XC: -59.547641
Entropy (-ST): -0.000000
Local: +1.425229
-------------------------
Free Energy: -62.778688
Zero Kelvin: -62.778688
Fermi Level: -11.84551
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.84532 1.00000 -37.28937 1.00000
1 -30.71655 1.00000 -30.45875 1.00000
2 -27.99851 1.00000 -27.76648 1.00000
3 -27.50756 1.00000 -27.22364 1.00000
4 -24.96723 1.00000 -24.77658 1.00000
5 -23.97081 1.00000 -23.75163 1.00000
6 -22.47359 1.00000 -22.30808 1.00000
7 -20.96461 1.00000 -20.76417 1.00000
8 -20.48358 1.00000 -20.33652 1.00000
9 -19.57870 1.00000 -19.00209 1.00000
10 -19.03920 1.00000 -18.95665 1.00000
11 -18.92563 1.00000 -18.85748 1.00000
12 -18.22452 1.00000 -18.11089 1.00000
13 -17.24412 1.00000 -17.08112 1.00000
14 -16.58627 1.00000 -16.51879 1.00000
15 -16.14589 1.00000 -15.75377 1.00000
16 -13.55287 1.00000 -13.79152 1.00000
17 -13.05398 1.00000 -10.63705 0.00000
18 -6.81822 0.00000 -6.42936 0.00000
19 -6.65415 0.00000 -6.19678 0.00000
20 -3.55808 0.00000 -3.47771 0.00000
21 -3.13907 0.00000 -2.90219 0.00000
22 -2.89659 0.00000 -2.74468 0.00000
23 -2.52062 0.00000 -2.34134 0.00000
24 -1.62414 0.00000 -1.48393 0.00000
25 -1.52471 0.00000 -1.38828 0.00000
26 -1.32792 0.00000 -1.22669 0.00000
27 -0.52099 0.00000 -0.45280 0.00000
28 -0.43919 0.00000 -0.30125 0.00000
29 -0.16275 0.00000 -0.08660 0.00000
30 0.06290 0.00000 0.19148 0.00000
31 0.36502 0.00000 0.45980 0.00000
32 0.43811 0.00000 0.51042 0.00000
33 0.70067 0.00000 0.81506 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.432, 5.527, 3.363): 6.013 -5.476
1 ( 2.111, 3.302, 3.859): 4.895 -4.622
2 ( 4.907, 5.595, 3.253): 4.836 -4.603
3 ( 4.885, 2.976, 4.318): 3.515 -2.991
4 ( 5.194, 3.514, 4.493): 5.069 -4.882
5 ( 5.082, 4.557, 3.868): 5.237 -5.072
6 ( 3.994, 4.826, 3.529): 5.161 -5.030
7 ( 3.197, 3.017, 4.257): 5.234 -5.062
8 ( 2.860, 5.149, 3.151): 6.142 -5.819
9 ( 3.380, 1.932, 4.727): 4.939 -4.600
10 ( 6.144, 4.265, 4.325): 4.954 -4.608
11 ( 5.393, 2.428, 4.994): 4.893 -4.599
12 ( 2.736, 5.907, 2.880): 6.053 -5.597
13 ( 3.055, 4.067, 3.748): 5.168 -5.032
14 ( 4.306, 2.739, 4.630): 5.118 -4.926
15 ( 2.288, 5.360, 2.865): 6.209 -5.675
16 ( 4.593, 4.629, 3.532): 3.397 -2.884
17 ( 3.129, 3.400, 3.838): 3.424 -2.908
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.179, 5.453, 3.036): 6.231 -5.709
1 ( 4.910, 5.595, 3.241): 4.841 -4.608
2 ( 2.106, 3.292, 3.838): 4.911 -4.641
3 ( 5.229, 3.496, 4.420): 5.120 -4.935
4 ( 4.297, 2.714, 4.590): 5.161 -4.976
5 ( 3.200, 3.034, 4.314): 5.172 -4.992
6 ( 3.066, 4.050, 3.703): 5.195 -5.060
7 ( 4.000, 4.806, 3.464): 5.182 -5.045
8 ( 2.813, 5.085, 2.980): 5.705 -5.282
9 ( 6.137, 4.268, 4.334): 4.947 -4.598
10 ( 4.995, 4.630, 4.086): 4.693 -4.442
11 ( 5.412, 2.402, 4.973): 4.919 -4.629
12 ( 2.727, 5.921, 2.887): 6.073 -5.630
13 ( 3.379, 1.941, 4.737): 4.932 -4.593
14 ( 5.135, 4.297, 3.594): 3.959 -3.577
15 ( 2.758, 5.309, 3.464): 5.356 -4.849
16 ( 3.496, 2.887, 4.105): 3.383 -2.888
--------------------------------------------------
Total SIC energy : 11.19847
Stabilizing potential: 0.00000
Center of Charge: [ 4.11236832 4.26318099 3.84316688]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204636 electrons
Local Magnetic Moments:
0 -0.0974270728785
1 0.381266544888
2 -0.0678649459159
3 0.133724165441
4 0.11553281625
5 0.192684993215
6 0.00192946303746
7 -0.0114782855371
8 0.000995152268465
9 -0.0046668810893
10 -0.00619271341547
11 -0.00208805982402
12 0.363584823561
Forces in eV/Ang:
0 C -0.13948 0.14737 0.11649
1 C -0.09850 0.09002 0.10134
2 C -0.09575 -0.06133 0.34455
3 C -0.00093 -0.14994 0.30650
4 C -0.02003 -0.10947 -0.27925
5 C 0.20360 -0.14030 -0.04862
6 H 0.14122 0.07358 0.11884
7 H 0.08599 0.27167 -0.05836
8 H -0.11762 -0.05770 -0.19286
9 H -0.02039 -0.32691 0.21564
10 H 0.03174 0.21174 -0.00143
11 H -0.27804 -0.09417 -0.00210
12 O 0.32833 0.10956 -0.17548
Positions:
0 C 3.6318 2.5394 4.5073
1 C 4.9768 2.8798 4.6584
2 C 5.4824 4.1146 4.1853
3 C 4.6972 4.9612 3.4890
4 C 3.3310 4.6245 3.4580
5 C 2.7869 3.4099 3.9163
6 H 3.2397 1.6121 4.8641
7 H 5.6191 2.1862 5.1759
8 H 6.4811 4.3905 4.4365
9 H 5.0299 5.9046 3.0667
10 H 1.7480 3.1892 3.7784
11 H 2.9204 6.2705 2.7105
12 O 2.4850 5.4702 3.0339
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC C |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 12:37:57 +0.88 -60.434741 0 14 +1.0000
iter: 2 12:38:08 -0.35 -1.30 -63.592300 0 5 +1.0000
iter: 3 12:38:19 -1.23 -1.26 -64.064684 0 6 +1.0000
iter: 4 12:38:37 -0.28 -1.18 -62.299821 0 9 +1.0000
iter: 5 12:38:48 -0.82 -1.98 -62.714238 0 7 +1.0000
iter: 6 12:38:59 -1.23 -1.97 -62.872370 0 6 +1.0000
iter: 7 12:39:10 -1.91 -1.75 -62.896187 0 5 +1.0000
iter: 8 12:39:28 -2.47 -1.77 -62.894127 0 6 +1.0000
iter: 9 12:39:53 -1.64 -1.78 -62.772767 0 7 +1.0000
iter: 10 12:40:04 -2.21 -2.16 -62.787564 0 5 +1.0000
iter: 11 12:40:14 -1.71 -2.30 -62.779131 0 6 +1.0000
iter: 12 12:40:25 -2.04 -2.21 -62.804176 0 5 +1.0000
iter: 13 12:40:36 -2.03 -2.10 -62.786082 0 6 +1.0000
iter: 14 12:40:47 -2.00 -2.43 -62.816819 0 6 +1.0000
iter: 15 12:40:58 -1.33 -2.13 -62.921343 0 7 +1.0000
iter: 16 12:41:09 -1.78 -1.77 -62.849694 0 7 +1.0000
iter: 17 12:41:20 -2.31 -1.88 -62.823359 0 6 +1.0000
iter: 18 12:41:37 -2.51 -1.97 -62.804928 0 5 +1.0000
iter: 19 12:41:54 -2.10 -2.06 -62.774063 0 6 +1.0000
iter: 20 12:42:05 -1.92 -2.29 -62.768446 0 6 +1.0000
iter: 21 12:42:16 -2.07 -2.53 -62.779562 0 6 +1.0000
iter: 22 12:42:27 -2.46 -2.61 -62.788927 0 5 +1.0000
iter: 23 12:42:38 -2.95 -2.67 -62.789190 0 5 +1.0000
iter: 24 12:42:55 -3.18 -2.98 -62.789881 0 4 +1.0000
iter: 25 12:43:06 -3.48 -2.96 -62.790021 0 4 +1.0000
iter: 26 12:43:17 -3.89 -3.02 -62.790238 0 4 +1.0000
iter: 27 12:44:09 -3.47 -2.97 -62.790119 0 5 +1.0000
iter: 28 12:44:20 -3.73 -2.98 -62.790120 0 4 +1.0000
iter: 29 12:44:31 -3.80 -3.03 -62.790316 0 4 +1.0000
iter: 30 12:44:42 -3.07 -2.99 -62.790024 0 5 +1.0000
iter: 31 12:44:52 -3.71 -3.00 -62.790682 0 3 +1.0000
iter: 32 12:45:10 -3.78 -2.95 -62.791215 0 4 +1.0000
iter: 33 12:45:21 -4.04 -2.77 -62.791635 0 3 +1.0000
iter: 34 12:45:52 -3.06 -2.72 -62.788712 0 5 +1.0000
iter: 35 12:46:03 -3.56 -3.24 -62.789789 0 3 +1.0000
iter: 36 12:46:14 -3.54 -3.33 -62.790291 0 5 +1.0000
iter: 37 12:46:25 -4.17 -3.10 -62.790469 0 2 +1.0000
iter: 38 12:46:35 -4.83 -3.00 -62.790582 0 3 +1.0000
iter: 39 12:46:46 -4.82 -2.97 -62.790395 0 4 +1.0000
iter: 40 12:47:12 -3.67 -3.04 -62.789847 0 4 +1.0000
iter: 41 12:47:23 -3.87 -3.39 -62.790096 0 3 +1.0000
iter: 42 12:47:48 -3.76 -3.34 -62.790130 0 4 +1.0000
iter: 43 12:47:59 -4.62 -3.40 -62.790182 0 3 +1.0000
iter: 44 12:48:09 -4.92 -3.55 -62.790206 0 3 +1.0000
iter: 45 12:48:32 -5.08 -3.66 -62.790227 0 3 +1.0000
iter: 46 12:48:49 -4.15 -3.59 -62.790215 0 4 +1.0000
iter: 47 12:48:59 -4.70 -3.51 -62.790221 0 4 +1.0000
iter: 48 12:49:34 -4.67 -3.79 -62.790206 0 3 +1.0000
iter: 49 12:49:45 -5.44 -3.92 -62.790233 0 3 +1.0000
iter: 50 12:49:56 -6.21 -4.02 -62.790226 0 2 +1.0000
iter: 51 12:50:06 -6.56 -4.08 -62.790153 0 1 +1.0000
iter: 52 12:50:16 -6.68 -4.07 -62.790241 0 1 +1.0000
iter: 53 12:50:48 -6.53 -4.07 -62.790213 0 2 +1.0000
iter: 54 12:50:58 -6.46 -4.06 -62.790171 0 2 +1.0000
iter: 55 12:51:02 -6.35 -4.10 -62.790187 0 2 +1.0000
iter: 56 12:51:06 -6.34 -4.15 -62.790255 0 2 +1.0000
iter: 57 12:51:25 -5.47 -4.10 -62.790224 0 3 +1.0000
iter: 58 12:51:29 -5.79 -3.85 -62.790215 0 3 +1.0000
iter: 59 12:51:33 -5.59 -3.99 -62.790235 0 3 +1.0000
iter: 60 12:51:44 -6.04 -3.77 -62.790281 0 2 +1.0000
iter: 61 12:51:48 -5.79 -3.78 -62.790234 0 3 +1.0000
iter: 62 12:51:58 -5.91 -3.91 -62.790206 0 3 +1.0000
iter: 63 12:52:02 -6.19 -3.94 -62.790262 0 2 +1.0000
iter: 64 12:52:06 -5.68 -4.05 -62.790215 0 3 +1.0000
iter: 65 12:52:10 -5.69 -3.88 -62.790258 0 3 +1.0000
iter: 66 12:52:20 -6.24 -4.03 -62.790175 0 2 +1.0000
iter: 67 12:52:30 -6.48 -4.06 -62.790293 0 2 +1.0000
iter: 68 12:52:34 -6.81 -4.06 -62.790223 0 2 +1.0000
iter: 69 12:52:37 -7.41 -4.05 -62.790228 0 1 +1.0000
------------------------------------
Converged After 69 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.329136
Potential: -83.808371
External: +0.000000
XC: -59.729364
Entropy (-ST): -0.000000
Local: +1.418372
-------------------------
Free Energy: -62.790228
Zero Kelvin: -62.790228
Fermi Level: -11.83031
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.89624 1.00000 -37.34516 1.00000
1 -30.73971 1.00000 -30.47901 1.00000
2 -28.03717 1.00000 -27.80021 1.00000
3 -27.51225 1.00000 -27.22733 1.00000
4 -25.00164 1.00000 -24.80671 1.00000
5 -23.99217 1.00000 -23.77081 1.00000
6 -22.49173 1.00000 -22.32501 1.00000
7 -20.98326 1.00000 -20.78068 1.00000
8 -20.49932 1.00000 -20.35149 1.00000
9 -19.61032 1.00000 -19.04971 1.00000
10 -19.06815 1.00000 -18.98496 1.00000
11 -18.94095 1.00000 -18.87275 1.00000
12 -18.23920 1.00000 -18.12025 1.00000
13 -17.24833 1.00000 -17.08386 1.00000
14 -16.61546 1.00000 -16.54168 1.00000
15 -16.14153 1.00000 -15.76424 1.00000
16 -13.56346 1.00000 -13.80762 1.00000
17 -13.03600 1.00000 -10.62461 0.00000
18 -6.82253 0.00000 -6.43652 0.00000
19 -6.66118 0.00000 -6.20283 0.00000
20 -3.57071 0.00000 -3.49265 0.00000
21 -3.17653 0.00000 -2.93385 0.00000
22 -2.91634 0.00000 -2.77091 0.00000
23 -2.51094 0.00000 -2.33048 0.00000
24 -1.63606 0.00000 -1.49557 0.00000
25 -1.53009 0.00000 -1.39528 0.00000
26 -1.33338 0.00000 -1.22989 0.00000
27 -0.54166 0.00000 -0.47637 0.00000
28 -0.45501 0.00000 -0.31481 0.00000
29 -0.15983 0.00000 -0.08469 0.00000
30 0.06567 0.00000 0.19354 0.00000
31 0.36795 0.00000 0.45766 0.00000
32 0.43698 0.00000 0.51409 0.00000
33 0.68476 0.00000 0.80228 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.452, 5.504, 3.350): 5.996 -5.465
1 ( 2.112, 3.287, 3.843): 4.896 -4.622
2 ( 4.897, 5.587, 3.224): 4.834 -4.602
3 ( 4.871, 2.974, 4.334): 3.517 -2.993
4 ( 5.189, 3.527, 4.497): 5.069 -4.884
5 ( 5.079, 4.562, 3.861): 5.245 -5.081
6 ( 3.993, 4.811, 3.505): 5.167 -5.036
7 ( 3.197, 3.007, 4.250): 5.241 -5.069
8 ( 2.857, 5.122, 3.117): 6.140 -5.819
9 ( 3.382, 1.934, 4.741): 4.939 -4.600
10 ( 6.134, 4.288, 4.339): 4.953 -4.610
11 ( 5.389, 2.451, 5.016): 4.895 -4.604
12 ( 2.736, 5.882, 2.852): 6.058 -5.607
13 ( 3.056, 4.051, 3.729): 5.173 -5.037
14 ( 4.302, 2.749, 4.642): 5.116 -4.925
15 ( 2.274, 5.345, 2.855): 6.218 -5.684
16 ( 4.607, 4.624, 3.536): 3.394 -2.879
17 ( 3.125, 3.403, 3.835): 3.420 -2.901
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.178, 5.432, 3.020): 6.235 -5.717
1 ( 4.900, 5.587, 3.212): 4.839 -4.606
2 ( 2.107, 3.277, 3.824): 4.911 -4.640
3 ( 5.223, 3.510, 4.430): 5.116 -4.931
4 ( 4.294, 2.722, 4.600): 5.160 -4.977
5 ( 3.197, 3.027, 4.310): 5.178 -4.997
6 ( 3.067, 4.034, 3.687): 5.198 -5.063
7 ( 3.999, 4.791, 3.443): 5.183 -5.046
8 ( 2.810, 5.063, 2.955): 5.683 -5.252
9 ( 6.127, 4.291, 4.348): 4.946 -4.601
10 ( 4.986, 4.639, 4.079): 4.694 -4.442
11 ( 5.408, 2.425, 4.996): 4.921 -4.634
12 ( 2.727, 5.897, 2.862): 6.079 -5.642
13 ( 3.380, 1.943, 4.752): 4.932 -4.593
14 ( 5.136, 4.299, 3.593): 3.969 -3.589
15 ( 2.764, 5.287, 3.442): 5.391 -4.894
16 ( 3.498, 2.883, 4.111): 3.379 -2.883
--------------------------------------------------
Total SIC energy : 11.15966
Stabilizing potential: 0.00000
Center of Charge: [ 4.10441896 4.25745902 3.83284572]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204006 electrons
Local Magnetic Moments:
0 -0.0964304629648
1 0.384101706283
2 -0.0672994411584
3 0.132700932138
4 0.114280267473
5 0.192731720278
6 0.00188413441878
7 -0.0114254195931
8 0.00103352032378
9 -0.00465747475042
10 -0.00619997224375
11 -0.0020578892532
12 0.361338379049
Forces in eV/Ang:
0 C -0.11396 0.15377 0.09198
1 C -0.04707 0.09475 0.15403
2 C -0.05742 -0.13469 0.36357
3 C -0.05486 -0.10832 0.21791
4 C 0.00870 -0.12563 -0.21602
5 C 0.18788 -0.14415 -0.05301
6 H 0.15781 0.06893 0.12581
7 H 0.11013 0.22101 -0.04599
8 H -0.08135 -0.08461 -0.19138
9 H 0.00442 -0.33338 0.25248
10 H 0.03832 0.20886 0.00298
11 H -0.23602 0.02235 -0.03728
12 O 0.14136 0.11753 -0.27113
Positions:
0 C 3.6311 2.5397 4.5145
1 C 4.9732 2.8933 4.6705
2 C 5.4761 4.1279 4.1905
3 C 4.6925 4.9557 3.4704
4 C 3.3294 4.6073 3.4368
5 C 2.7865 3.3977 3.9057
6 H 3.2413 1.6144 4.8806
7 H 5.6161 2.2123 5.2061
8 H 6.4686 4.4162 4.4548
9 H 5.0185 5.8937 3.0346
10 H 1.7498 3.1742 3.7632
11 H 2.9158 6.2473 2.6794
12 O 2.4826 5.4503 3.0124
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 12:53:10 +0.87 -60.516897 0 14 +1.0000
iter: 2 12:53:21 -0.36 -1.31 -63.586298 0 5 +1.0000
iter: 3 12:53:32 -1.26 -1.27 -64.030813 0 6 +1.0000
iter: 4 12:53:49 -0.29 -1.19 -62.320261 0 9 +1.0000
iter: 5 12:54:00 -0.85 -2.00 -62.727350 0 7 +1.0000
iter: 6 12:54:11 -1.26 -1.98 -62.877408 0 6 +1.0000
iter: 7 12:54:22 -1.94 -1.76 -62.897953 0 5 +1.0000
iter: 8 12:54:45 -2.49 -1.78 -62.898667 0 6 +1.0000
iter: 9 12:55:03 -1.68 -1.79 -62.785883 0 7 +1.0000
iter: 10 12:55:14 -2.23 -2.16 -62.797087 0 5 +1.0000
iter: 11 12:55:25 -1.79 -2.31 -62.789401 0 6 +1.0000
iter: 12 12:55:36 -2.13 -2.25 -62.809047 0 5 +1.0000
iter: 13 12:55:47 -2.06 -2.14 -62.793974 0 6 +1.0000
iter: 14 12:55:58 -1.83 -2.48 -62.825278 0 7 +1.0000
iter: 15 12:56:08 -1.61 -2.12 -62.888834 0 6 +1.0000
iter: 16 12:56:19 -1.96 -1.87 -62.859223 0 6 +1.0000
iter: 17 12:56:30 -2.33 -1.89 -62.825814 0 6 +1.0000
iter: 18 12:56:47 -2.81 -2.01 -62.819412 0 5 +1.0000
iter: 19 12:57:16 -2.48 -2.06 -62.796674 0 6 +1.0000
iter: 20 12:57:27 -2.66 -2.19 -62.797794 0 6 +1.0000
iter: 21 12:57:38 -2.13 -2.23 -62.782524 0 7 +1.0000
iter: 22 12:57:49 -2.28 -2.53 -62.791235 0 5 +1.0000
iter: 23 12:58:00 -2.53 -2.59 -62.796589 0 6 +1.0000
iter: 24 12:58:11 -3.16 -2.88 -62.798579 0 4 +1.0000
iter: 25 12:58:35 -3.54 -2.92 -62.799149 0 3 +1.0000
iter: 26 12:58:46 -3.95 -2.94 -62.799668 0 3 +1.0000
iter: 27 12:59:18 -4.11 -2.92 -62.799829 0 4 +1.0000
iter: 28 12:59:28 -4.16 -2.92 -62.799850 0 3 +1.0000
iter: 29 12:59:39 -4.20 -2.93 -62.799940 0 3 +1.0000
iter: 30 12:59:56 -4.43 -2.91 -62.800142 0 2 +1.0000
iter: 31 13:01:02 -3.84 -2.91 -62.800241 0 5 +1.0000
iter: 32 13:01:18 -3.83 -2.89 -62.800544 0 4 +1.0000
iter: 33 13:01:36 -3.75 -2.87 -62.799778 0 5 +1.0000
iter: 34 13:01:54 -4.37 -3.07 -62.800174 0 4 +1.0000
iter: 35 13:02:04 -2.86 -3.04 -62.799471 0 5 +1.0000
iter: 36 13:02:15 -3.53 -2.79 -62.800395 0 5 +1.0000
iter: 37 13:02:26 -3.62 -2.80 -62.800558 0 5 +1.0000
iter: 38 13:02:37 -3.93 -2.81 -62.800104 0 4 +1.0000
iter: 39 13:02:54 -3.49 -2.89 -62.799722 0 4 +1.0000
iter: 40 13:03:05 -3.65 -2.99 -62.799760 0 5 +1.0000
iter: 41 13:03:16 -3.57 -3.07 -62.799357 0 5 +1.0000
iter: 42 13:03:27 -3.97 -3.28 -62.799676 0 4 +1.0000
iter: 43 13:03:37 -4.48 -3.37 -62.799680 0 3 +1.0000
iter: 44 13:04:00 -5.02 -3.40 -62.799683 0 3 +1.0000
iter: 45 13:04:11 -4.99 -3.41 -62.799721 0 4 +1.0000
iter: 46 13:04:22 -5.14 -3.46 -62.799726 0 3 +1.0000
iter: 47 13:04:33 -5.39 -3.47 -62.799722 0 3 +1.0000
iter: 48 13:04:43 -5.49 -3.43 -62.799738 0 3 +1.0000
iter: 49 13:05:16 -5.60 -3.48 -62.799793 0 2 +1.0000
iter: 50 13:05:26 -5.12 -3.49 -62.799742 0 4 +1.0000
iter: 51 13:05:36 -5.36 -3.48 -62.799733 0 3 +1.0000
iter: 52 13:05:56 -5.10 -3.53 -62.799696 0 3 +1.0000
iter: 53 13:06:06 -5.26 -3.56 -62.799728 0 3 +1.0000
iter: 54 13:06:17 -5.71 -3.59 -62.799799 0 1 +1.0000
iter: 55 13:06:27 -4.95 -3.59 -62.799740 0 3 +1.0000
iter: 56 13:06:38 -5.27 -3.50 -62.799753 0 3 +1.0000
iter: 57 13:06:49 -5.84 -3.52 -62.799743 0 3 +1.0000
iter: 58 13:07:05 -5.21 -3.54 -62.799783 0 3 +1.0000
iter: 59 13:07:22 -5.57 -3.50 -62.799702 0 2 +1.0000
iter: 60 13:07:32 -4.48 -3.45 -62.799795 0 4 +1.0000
iter: 61 13:07:42 -4.93 -3.35 -62.799752 0 2 +1.0000
iter: 62 13:08:07 -4.93 -3.28 -62.799767 0 3 +1.0000
iter: 63 13:08:36 -5.22 -3.39 -62.799828 0 3 +1.0000
iter: 64 13:08:40 -5.26 -3.34 -62.799749 0 3 +1.0000
iter: 65 13:08:44 -5.03 -3.40 -62.799850 0 3 +1.0000
iter: 66 13:08:55 -4.23 -3.32 -62.799641 0 4 +1.0000
iter: 67 13:09:06 -4.75 -3.58 -62.799703 0 3 +1.0000
iter: 68 13:09:27 -4.96 -3.63 -62.799711 0 3 +1.0000
iter: 69 13:09:37 -5.63 -3.67 -62.799716 0 3 +1.0000
iter: 70 13:09:47 -6.05 -3.68 -62.799766 0 2 +1.0000
iter: 71 13:09:57 -5.90 -3.67 -62.799723 0 3 +1.0000
iter: 72 13:10:01 -5.31 -3.63 -62.799713 0 3 +1.0000
iter: 73 13:10:11 -5.58 -3.69 -62.799793 0 2 +1.0000
iter: 74 13:10:21 -5.87 -3.71 -62.799764 0 2 +1.0000
iter: 75 13:10:41 -6.15 -3.70 -62.799745 0 2 +1.0000
iter: 76 13:10:51 -6.59 -3.70 -62.799750 0 2 +1.0000
iter: 77 13:11:07 -6.02 -3.68 -62.799693 0 2 +1.0000
iter: 78 13:11:18 -5.78 -3.68 -62.799745 0 3 +1.0000
iter: 79 13:11:29 -6.26 -3.71 -62.799718 0 2 +1.0000
iter: 80 13:11:33 -5.32 -3.72 -62.799759 0 3 +1.0000
iter: 81 13:11:59 -5.12 -3.61 -62.799753 0 4 +1.0000
iter: 82 13:12:10 -5.46 -3.61 -62.799707 0 2 +1.0000
iter: 83 13:12:20 -5.72 -3.60 -62.799740 0 3 +1.0000
iter: 84 13:12:23 -6.05 -3.65 -62.799750 0 3 +1.0000
iter: 85 13:12:27 -5.78 -3.64 -62.799763 0 3 +1.0000
iter: 86 13:12:31 -5.21 -3.64 -62.799790 0 4 +1.0000
iter: 87 13:12:42 -4.76 -3.47 -62.799707 0 4 +1.0000
iter: 88 13:12:53 -5.01 -3.78 -62.799695 0 2 +1.0000
iter: 89 13:13:03 -4.90 -3.85 -62.799781 0 3 +1.0000
iter: 90 13:13:13 -5.42 -3.73 -62.799792 0 3 +1.0000
iter: 91 13:13:16 -6.02 -3.76 -62.799736 0 3 +1.0000
iter: 92 13:13:20 -6.29 -3.75 -62.799712 0 2 +1.0000
iter: 93 13:13:24 -5.65 -3.80 -62.799770 0 3 +1.0000
iter: 94 13:13:28 -6.09 -3.80 -62.799750 0 2 +1.0000
iter: 95 13:13:38 -5.30 -3.78 -62.799675 0 3 +1.0000
iter: 96 13:13:42 -5.92 -3.94 -62.799812 0 2 +1.0000
iter: 97 13:13:58 -5.88 -3.97 -62.799755 0 3 +1.0000
iter: 98 13:14:09 -6.39 -3.99 -62.799736 0 2 +1.0000
iter: 99 13:14:13 -6.79 -3.97 -62.799726 0 1 +1.0000
iter: 100 13:14:16 -6.77 -3.97 -62.799738 0 2 +1.0000
iter: 101 13:14:20 -6.06 -3.98 -62.799736 0 2 +1.0000
iter: 102 13:14:24 -6.21 -4.00 -62.799738 0 3 +1.0000
iter: 103 13:14:28 -6.21 -4.16 -62.799759 0 2 +1.0000
iter: 104 13:14:32 -6.34 -4.13 -62.799762 0 3 +1.0000
iter: 105 13:14:35 -6.39 -4.18 -62.799747 0 2 +1.0000
iter: 106 13:14:39 -6.43 -4.36 -62.799730 0 2 +1.0000
iter: 107 13:14:43 -6.78 -4.41 -62.799737 0 1 +1.0000
iter: 108 13:14:47 -6.49 -4.37 -62.799741 0 2 +1.0000
iter: 109 13:14:51 -6.59 -4.22 -62.799789 0 1 +1.0000
iter: 110 13:14:54 -6.76 -4.10 -62.799525 0 1 +1.0000
iter: 111 13:14:58 -7.19 -4.12 -62.799701 0 1 +1.0000
iter: 112 13:15:02 -7.46 -4.13 -62.799831 0 1 +1.0000
------------------------------------
Converged After 112 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.493457
Potential: -83.930137
External: +0.000000
XC: -59.776837
Entropy (-ST): -0.000000
Local: +1.413687
-------------------------
Free Energy: -62.799831
Zero Kelvin: -62.799831
Fermi Level: -11.82065
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.92751 1.00000 -37.37030 1.00000
1 -30.75144 1.00000 -30.48766 1.00000
2 -28.06182 1.00000 -27.81972 1.00000
3 -27.51217 1.00000 -27.22523 1.00000
4 -25.02058 1.00000 -24.81880 1.00000
5 -24.00221 1.00000 -23.77817 1.00000
6 -22.50312 1.00000 -22.33208 1.00000
7 -20.99335 1.00000 -20.78802 1.00000
8 -20.51187 1.00000 -20.36606 1.00000
9 -19.62470 1.00000 -19.07585 1.00000
10 -19.09177 1.00000 -19.00699 1.00000
11 -18.95385 1.00000 -18.88567 1.00000
12 -18.24166 1.00000 -18.12525 1.00000
13 -17.25008 1.00000 -17.08204 1.00000
14 -16.63674 1.00000 -16.55957 1.00000
15 -16.13467 1.00000 -15.76661 1.00000
16 -13.55933 1.00000 -13.81271 1.00000
17 -13.02493 1.00000 -10.61636 0.00000
18 -6.82694 0.00000 -6.44910 0.00000
19 -6.67363 0.00000 -6.20959 0.00000
20 -3.58928 0.00000 -3.51356 0.00000
21 -3.21343 0.00000 -2.96544 0.00000
22 -2.92925 0.00000 -2.78647 0.00000
23 -2.50631 0.00000 -2.32760 0.00000
24 -1.64933 0.00000 -1.51090 0.00000
25 -1.53659 0.00000 -1.40071 0.00000
26 -1.33429 0.00000 -1.23115 0.00000
27 -0.56055 0.00000 -0.49610 0.00000
28 -0.46925 0.00000 -0.32881 0.00000
29 -0.15997 0.00000 -0.08499 0.00000
30 0.06896 0.00000 0.19557 0.00000
31 0.36722 0.00000 0.44761 0.00000
32 0.43157 0.00000 0.51680 0.00000
33 0.66853 0.00000 0.78938 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.451, 5.485, 3.328): 5.997 -5.469
1 ( 2.112, 3.272, 3.828): 4.900 -4.626
2 ( 4.888, 5.579, 3.196): 4.838 -4.607
3 ( 4.865, 2.977, 4.347): 3.519 -2.995
4 ( 5.184, 3.540, 4.503): 5.069 -4.884
5 ( 5.076, 4.564, 3.848): 5.249 -5.085
6 ( 3.990, 4.795, 3.479): 5.171 -5.041
7 ( 3.197, 2.997, 4.241): 5.247 -5.076
8 ( 2.855, 5.103, 3.094): 6.143 -5.824
9 ( 3.383, 1.936, 4.755): 4.938 -4.599
10 ( 6.124, 4.309, 4.353): 4.950 -4.611
11 ( 5.385, 2.472, 5.039): 4.893 -4.604
12 ( 2.732, 5.861, 2.826): 6.060 -5.612
13 ( 3.057, 4.034, 3.708): 5.179 -5.044
14 ( 4.299, 2.759, 4.653): 5.112 -4.921
15 ( 2.271, 5.324, 2.836): 6.216 -5.681
16 ( 4.608, 4.623, 3.537): 3.387 -2.870
17 ( 3.121, 3.403, 3.839): 3.413 -2.890
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.174, 5.416, 3.008): 6.239 -5.724
1 ( 4.891, 5.578, 3.185): 4.842 -4.610
2 ( 2.108, 3.262, 3.810): 4.913 -4.641
3 ( 5.218, 3.524, 4.438): 5.113 -4.929
4 ( 4.292, 2.729, 4.608): 5.159 -4.976
5 ( 3.195, 3.020, 4.304): 5.185 -5.004
6 ( 3.067, 4.020, 3.671): 5.201 -5.065
7 ( 3.997, 4.777, 3.420): 5.182 -5.045
8 ( 2.801, 5.045, 2.924): 5.615 -5.163
9 ( 6.117, 4.312, 4.362): 4.943 -4.602
10 ( 4.975, 4.647, 4.071): 4.683 -4.431
11 ( 5.405, 2.446, 5.019): 4.917 -4.633
12 ( 2.722, 5.877, 2.837): 6.075 -5.639
13 ( 3.382, 1.945, 4.765): 4.931 -4.591
14 ( 5.138, 4.300, 3.591): 3.982 -3.603
15 ( 2.773, 5.263, 3.417): 5.468 -4.993
16 ( 3.498, 2.881, 4.117): 3.372 -2.874
--------------------------------------------------
Total SIC energy : 11.13501
Stabilizing potential: 0.00000
Center of Charge: [ 4.09700511 4.25245146 3.82298077]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204148 electrons
Local Magnetic Moments:
0 -0.0965681287518
1 0.384941627539
2 -0.0679459757029
3 0.132980336726
4 0.113404539058
5 0.193180177948
6 0.00188518953778
7 -0.0113885305526
8 0.00113171117054
9 -0.00465194775087
10 -0.00619069901483
11 -0.00211123477854
12 0.361332934572
Forces in eV/Ang:
0 C -0.06449 0.15890 0.10439
1 C -0.01120 0.09749 0.24962
2 C -0.04810 -0.18900 0.35530
3 C -0.06071 -0.19001 0.23156
4 C 0.05676 -0.09519 -0.17798
5 C 0.20865 -0.16477 -0.06105
6 H 0.17650 0.09154 0.12787
7 H 0.08681 0.24142 -0.06621
8 H -0.06878 -0.08692 -0.20317
9 H 0.02854 -0.28587 0.25346
10 H 0.00708 0.18905 0.00080
11 H -0.23338 0.08589 -0.04283
12 O 0.05072 0.18105 -0.34082
Positions:
0 C 3.6320 2.5404 4.5222
1 C 4.9707 2.9077 4.6841
2 C 5.4700 4.1415 4.1965
3 C 4.6871 4.9485 3.4513
4 C 3.3269 4.5905 3.4151
5 C 2.7866 3.3849 3.8943
6 H 3.2456 1.6167 4.8993
7 H 5.6132 2.2392 5.2356
8 H 6.4559 4.4435 4.4735
9 H 5.0070 5.8817 3.0015
10 H 1.7523 3.1559 3.7478
11 H 2.9139 6.2262 2.6482
12 O 2.4805 5.4333 2.9897
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 13:15:27 +0.86 -60.511226 0 15 +1.0000
iter: 2 13:15:38 -0.35 -1.30 -63.591405 0 5 +1.0000
iter: 3 13:15:49 -1.26 -1.26 -64.027492 0 6 +1.0000
iter: 4 13:16:07 -0.31 -1.19 -62.344875 0 9 +1.0000
iter: 5 13:16:18 -0.87 -1.98 -62.735607 0 7 +1.0000
iter: 6 13:16:29 -1.27 -2.00 -62.878519 0 6 +1.0000
iter: 7 13:16:40 -1.97 -1.77 -62.912052 0 4 +1.0000
iter: 8 13:16:58 -2.39 -1.76 -62.937624 0 6 +1.0000
iter: 9 13:17:15 -1.77 -1.72 -62.816879 0 7 +1.0000
iter: 10 13:17:25 -1.86 -2.00 -62.794353 0 6 +1.0000
iter: 11 13:17:36 -1.80 -2.33 -62.797511 0 6 +1.0000
iter: 12 13:17:47 -2.12 -2.29 -62.816766 0 5 +1.0000
iter: 13 13:17:58 -2.04 -2.14 -62.803013 0 6 +1.0000
iter: 14 13:18:09 -2.15 -2.47 -62.811877 0 5 +1.0000
iter: 15 13:18:20 -2.35 -2.28 -62.807474 0 6 +1.0000
iter: 16 13:18:31 -2.80 -2.65 -62.809703 0 4 +1.0000
iter: 17 13:18:48 -3.26 -2.59 -62.811417 0 4 +1.0000
iter: 18 13:19:06 -3.10 -2.50 -62.807903 0 5 +1.0000
iter: 19 13:19:17 -3.15 -2.77 -62.807692 0 4 +1.0000
iter: 20 13:19:28 -3.42 -3.04 -62.808416 0 3 +1.0000
iter: 21 13:19:39 -3.58 -3.06 -62.808939 0 4 +1.0000
iter: 22 13:20:03 -3.96 -2.86 -62.809518 0 4 +1.0000
iter: 23 13:20:33 -4.47 -2.80 -62.809520 0 3 +1.0000
iter: 24 13:20:51 -4.27 -2.83 -62.809011 0 4 +1.0000
iter: 25 13:21:07 -4.31 -2.89 -62.809654 0 4 +1.0000
iter: 26 13:21:28 -3.30 -2.82 -62.808024 0 5 +1.0000
iter: 27 13:21:39 -3.82 -3.01 -62.808635 0 4 +1.0000
iter: 28 13:21:50 -3.27 -3.07 -62.809235 0 5 +1.0000
iter: 29 13:22:01 -3.96 -2.89 -62.808872 0 4 +1.0000
iter: 30 13:22:11 -4.24 -3.01 -62.809384 0 4 +1.0000
iter: 31 13:22:40 -4.01 -2.90 -62.808719 0 4 +1.0000
iter: 32 13:22:50 -4.26 -3.07 -62.808708 0 3 +1.0000
iter: 33 13:23:01 -4.52 -3.11 -62.808844 0 4 +1.0000
iter: 34 13:23:29 -4.48 -3.11 -62.808753 0 4 +1.0000
iter: 35 13:23:40 -4.32 -3.17 -62.808755 0 3 +1.0000
iter: 36 13:23:51 -3.98 -3.20 -62.808907 0 4 +1.0000
iter: 37 13:24:01 -4.63 -3.19 -62.808978 0 3 +1.0000
iter: 38 13:24:12 -4.77 -3.12 -62.808943 0 4 +1.0000
iter: 39 13:24:23 -5.26 -3.20 -62.808964 0 3 +1.0000
iter: 40 13:24:34 -4.39 -3.15 -62.809147 0 4 +1.0000
iter: 41 13:24:55 -4.93 -3.06 -62.808986 0 3 +1.0000
iter: 42 13:25:13 -5.12 -3.12 -62.808991 0 4 +1.0000
iter: 43 13:25:24 -4.44 -3.12 -62.808844 0 4 +1.0000
iter: 44 13:25:59 -4.17 -3.22 -62.808779 0 4 +1.0000
iter: 45 13:26:09 -4.26 -3.20 -62.808919 0 4 +1.0000
iter: 46 13:26:20 -4.95 -3.19 -62.808869 0 3 +1.0000
iter: 47 13:26:31 -4.24 -3.22 -62.808847 0 4 +1.0000
iter: 48 13:27:02 -4.16 -3.21 -62.808894 0 5 +1.0000
iter: 49 13:27:27 -4.90 -3.47 -62.808911 0 3 +1.0000
iter: 50 13:27:59 -5.28 -3.50 -62.808916 0 3 +1.0000
iter: 51 13:28:09 -5.27 -3.52 -62.808953 0 3 +1.0000
iter: 52 13:28:40 -4.45 -3.48 -62.808911 0 4 +1.0000
iter: 53 13:28:51 -4.56 -3.39 -62.808904 0 4 +1.0000
iter: 54 13:29:02 -4.88 -3.50 -62.808936 0 3 +1.0000
iter: 55 13:29:12 -4.48 -3.44 -62.808888 0 4 +1.0000
iter: 56 13:29:23 -4.25 -3.48 -62.808906 0 4 +1.0000
iter: 57 13:29:34 -4.49 -3.42 -62.808900 0 4 +1.0000
iter: 58 13:29:45 -5.38 -3.62 -62.808900 0 3 +1.0000
iter: 59 13:29:55 -4.41 -3.65 -62.808922 0 4 +1.0000
iter: 60 13:30:06 -4.53 -3.37 -62.808872 0 4 +1.0000
iter: 61 13:30:16 -5.16 -3.68 -62.808853 0 2 +1.0000
iter: 62 13:30:27 -5.39 -3.73 -62.808903 0 3 +1.0000
iter: 63 13:30:37 -5.04 -3.73 -62.808902 0 3 +1.0000
iter: 64 13:30:48 -5.05 -3.77 -62.808941 0 3 +1.0000
iter: 65 13:30:59 -5.89 -3.85 -62.808905 0 3 +1.0000
iter: 66 13:31:03 -5.77 -3.90 -62.808942 0 2 +1.0000
iter: 67 13:31:22 -5.81 -3.79 -62.808922 0 3 +1.0000
iter: 68 13:31:26 -5.93 -3.82 -62.808927 0 3 +1.0000
iter: 69 13:32:01 -5.41 -3.79 -62.808887 0 3 +1.0000
iter: 70 13:32:12 -5.67 -4.13 -62.808898 0 2 +1.0000
iter: 71 13:32:16 -5.88 -4.22 -62.808900 0 1 +1.0000
iter: 72 13:32:26 -6.02 -4.19 -62.808934 0 2 +1.0000
iter: 73 13:32:36 -6.64 -4.27 -62.808910 0 2 +1.0000
iter: 74 13:32:40 -6.21 -4.25 -62.808901 0 2 +1.0000
iter: 75 13:32:43 -6.77 -4.23 -62.808887 0 2 +1.0000
iter: 76 13:32:47 -6.59 -4.31 -62.808908 0 3 +1.0000
iter: 77 13:32:51 -6.61 -4.52 -62.808912 0 2 +1.0000
iter: 78 13:32:55 -6.88 -4.51 -62.808906 0 2 +1.0000
iter: 79 13:32:59 -7.03 -4.88 -62.808907 0 1 +1.0000
iter: 80 13:33:02 -7.31 -5.06 -62.808902 0 1 +1.0000
iter: 81 13:33:06 -7.78 -4.91 -62.808921 0 1 +1.0000
------------------------------------
Converged After 81 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.346650
Potential: -83.817298
External: +0.000000
XC: -59.754042
Entropy (-ST): -0.000000
Local: +1.415768
-------------------------
Free Energy: -62.808921
Zero Kelvin: -62.808921
Fermi Level: -11.81617
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.93945 1.00000 -37.38432 1.00000
1 -30.75988 1.00000 -30.49353 1.00000
2 -28.07615 1.00000 -27.82979 1.00000
3 -27.51549 1.00000 -27.22767 1.00000
4 -25.03109 1.00000 -24.82863 1.00000
5 -24.01269 1.00000 -23.78580 1.00000
6 -22.51033 1.00000 -22.33627 1.00000
7 -21.00561 1.00000 -20.79611 1.00000
8 -20.52211 1.00000 -20.37631 1.00000
9 -19.62842 1.00000 -19.08377 1.00000
10 -19.10424 1.00000 -19.01627 1.00000
11 -18.96703 1.00000 -18.89753 1.00000
12 -18.24715 1.00000 -18.12901 1.00000
13 -17.25413 1.00000 -17.08195 1.00000
14 -16.65683 1.00000 -16.57694 1.00000
15 -16.12613 1.00000 -15.76739 1.00000
16 -13.55208 1.00000 -13.81211 1.00000
17 -13.01773 1.00000 -10.61462 0.00000
18 -6.83428 0.00000 -6.46591 0.00000
19 -6.68983 0.00000 -6.21813 0.00000
20 -3.60769 0.00000 -3.53397 0.00000
21 -3.25596 0.00000 -3.00246 0.00000
22 -2.94051 0.00000 -2.80162 0.00000
23 -2.50290 0.00000 -2.32537 0.00000
24 -1.66086 0.00000 -1.52487 0.00000
25 -1.54222 0.00000 -1.40646 0.00000
26 -1.33481 0.00000 -1.23145 0.00000
27 -0.58124 0.00000 -0.51700 0.00000
28 -0.48194 0.00000 -0.34225 0.00000
29 -0.16473 0.00000 -0.08952 0.00000
30 0.07080 0.00000 0.19562 0.00000
31 0.36244 0.00000 0.43400 0.00000
32 0.42555 0.00000 0.51853 0.00000
33 0.64818 0.00000 0.77212 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.455, 5.469, 3.307): 5.991 -5.465
1 ( 2.114, 3.255, 3.813): 4.902 -4.628
2 ( 4.879, 5.568, 3.167): 4.839 -4.610
3 ( 4.860, 2.984, 4.362): 3.518 -2.995
4 ( 5.179, 3.554, 4.510): 5.069 -4.885
5 ( 5.073, 4.564, 3.835): 5.251 -5.088
6 ( 3.988, 4.778, 3.450): 5.176 -5.047
7 ( 3.198, 2.988, 4.234): 5.248 -5.077
8 ( 2.852, 5.084, 3.068): 6.142 -5.824
9 ( 3.386, 1.938, 4.770): 4.935 -4.596
10 ( 6.114, 4.332, 4.367): 4.947 -4.611
11 ( 5.383, 2.494, 5.062): 4.893 -4.607
12 ( 2.729, 5.842, 2.799): 6.061 -5.615
13 ( 3.056, 4.019, 3.686): 5.184 -5.048
14 ( 4.297, 2.768, 4.663): 5.108 -4.919
15 ( 2.265, 5.308, 2.818): 6.219 -5.682
16 ( 4.605, 4.624, 3.540): 3.380 -2.861
17 ( 3.119, 3.400, 3.839): 3.408 -2.883
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.172, 5.400, 2.989): 6.240 -5.727
1 ( 4.882, 5.568, 3.156): 4.842 -4.612
2 ( 2.110, 3.246, 3.796): 4.914 -4.642
3 ( 5.213, 3.538, 4.447): 5.111 -4.928
4 ( 4.291, 2.737, 4.617): 5.157 -4.975
5 ( 3.194, 3.013, 4.297): 5.190 -5.010
6 ( 3.066, 4.005, 3.653): 5.203 -5.067
7 ( 3.995, 4.761, 3.397): 5.182 -5.044
8 ( 2.797, 5.027, 2.901): 5.619 -5.167
9 ( 6.107, 4.334, 4.375): 4.940 -4.601
10 ( 4.962, 4.654, 4.065): 4.663 -4.408
11 ( 5.402, 2.468, 5.043): 4.917 -4.634
12 ( 2.720, 5.858, 2.810): 6.074 -5.640
13 ( 3.385, 1.947, 4.780): 4.929 -4.589
14 ( 5.140, 4.301, 3.588): 4.003 -3.627
15 ( 2.773, 5.247, 3.394): 5.465 -4.990
16 ( 3.499, 2.880, 4.125): 3.362 -2.862
--------------------------------------------------
Total SIC energy : 11.11875
Stabilizing potential: 0.00000
Center of Charge: [ 4.09075208 4.24674 3.81358586]
Total Magnetic Moment: 1.000000
Spin contamination: 0.203783 electrons
Local Magnetic Moments:
0 -0.0963144496968
1 0.385290513263
2 -0.0682322161612
3 0.132902249323
4 0.113222173595
5 0.193534078695
6 0.00187695380619
7 -0.0112986121681
8 0.00121141218052
9 -0.00465073536016
10 -0.00617552878952
11 -0.00220233698506
12 0.360836498299
Forces in eV/Ang:
0 C -0.05106 0.17123 0.09630
1 C -0.03794 0.08053 0.27679
2 C -0.07748 -0.19454 0.30916
3 C -0.02640 -0.20549 0.26012
4 C 0.08008 -0.03765 -0.16643
5 C 0.23592 -0.20575 -0.03327
6 H 0.19890 0.13694 0.11646
7 H 0.08749 0.24038 -0.07408
8 H -0.06626 -0.10111 -0.22222
9 H 0.03871 -0.26348 0.25720
10 H -0.01868 0.18122 0.00287
11 H -0.22768 0.12600 -0.04890
12 O -0.05619 0.21188 -0.35899
Positions:
0 C 3.6330 2.5396 4.5314
1 C 4.9675 2.9211 4.6993
2 C 5.4605 4.1545 4.2037
3 C 4.6799 4.9383 3.4353
4 C 3.3239 4.5739 3.3957
5 C 2.7886 3.3706 3.8854
6 H 3.2495 1.6186 4.9202
7 H 5.6123 2.2661 5.2651
8 H 6.4393 4.4680 4.4939
9 H 4.9947 5.8649 2.9777
10 H 1.7571 3.1430 3.7336
11 H 2.9091 6.2082 2.6171
12 O 2.4769 5.4190 2.9712
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 13:33:30 +0.77 -60.927412 0 14 +1.0000
iter: 2 13:33:41 -0.44 -1.32 -63.441115 0 5 +1.0000
iter: 3 13:33:52 -1.36 -1.29 -63.795924 0 6 +1.0000
iter: 4 13:34:10 -0.41 -1.21 -62.453298 0 8 +1.0000
iter: 5 13:34:21 -0.99 -2.02 -62.761225 0 6 +1.0000
iter: 6 13:34:31 -1.39 -2.07 -62.870293 0 6 +1.0000
iter: 7 13:34:42 -2.04 -1.82 -62.911422 0 5 +1.0000
iter: 8 13:35:00 -2.31 -1.77 -62.950260 0 5 +1.0000
iter: 9 13:35:11 -1.54 -1.70 -62.804981 0 7 +1.0000
iter: 10 13:35:22 -2.35 -2.06 -62.825725 0 5 +1.0000
iter: 11 13:35:33 -2.50 -2.14 -62.829358 0 7 +1.0000
iter: 12 13:35:44 -2.91 -2.14 -62.839487 0 5 +1.0000
iter: 13 13:35:55 -2.76 -2.07 -62.832472 0 6 +1.0000
iter: 14 13:36:05 -2.98 -2.13 -62.833446 0 4 +1.0000
iter: 15 13:36:16 -2.16 -2.15 -62.827341 0 6 +1.0000
iter: 16 13:36:27 -2.32 -2.26 -62.831462 0 5 +1.0000
iter: 17 13:36:38 -2.73 -2.22 -62.832535 0 4 +1.0000
iter: 18 13:36:49 -2.60 -2.22 -62.817566 0 6 +1.0000
iter: 19 13:37:00 -2.08 -2.43 -62.811538 0 6 +1.0000
iter: 20 13:37:10 -2.54 -2.50 -62.819310 0 5 +1.0000
iter: 21 13:37:21 -2.85 -2.52 -62.819407 0 6 +1.0000
iter: 22 13:37:32 -2.20 -2.65 -62.823810 0 6 +1.0000
iter: 23 13:37:43 -2.73 -2.37 -62.821141 0 6 +1.0000
iter: 24 13:37:54 -3.31 -2.57 -62.820373 0 4 +1.0000
iter: 25 13:38:05 -3.11 -2.74 -62.818831 0 5 +1.0000
iter: 26 13:38:15 -3.46 -2.99 -62.819561 0 3 +1.0000
iter: 27 13:38:40 -3.78 -3.01 -62.819925 0 4 +1.0000
iter: 28 13:38:51 -4.24 -3.02 -62.820110 0 4 +1.0000
iter: 29 13:39:02 -4.44 -3.01 -62.820042 0 4 +1.0000
iter: 30 13:39:12 -4.73 -3.16 -62.820097 0 4 +1.0000
iter: 31 13:39:23 -4.10 -3.15 -62.819853 0 4 +1.0000
iter: 32 13:40:02 -4.07 -3.32 -62.819872 0 4 +1.0000
iter: 33 13:40:26 -4.33 -3.38 -62.819929 0 3 +1.0000
iter: 34 13:40:37 -4.77 -3.54 -62.819978 0 3 +1.0000
iter: 35 13:40:48 -5.28 -3.58 -62.819985 0 3 +1.0000
iter: 36 13:41:09 -4.92 -3.61 -62.819993 0 4 +1.0000
iter: 37 13:41:34 -4.73 -3.60 -62.820010 0 3 +1.0000
iter: 38 13:41:58 -4.93 -3.60 -62.819978 0 4 +1.0000
iter: 39 13:42:18 -5.44 -3.81 -62.819984 0 2 +1.0000
iter: 40 13:43:00 -5.48 -3.81 -62.819978 0 3 +1.0000
iter: 41 13:43:11 -5.88 -3.82 -62.819951 0 1 +1.0000
iter: 42 13:43:21 -5.92 -3.80 -62.820010 0 3 +1.0000
iter: 43 13:43:32 -6.22 -3.80 -62.819993 0 2 +1.0000
iter: 44 13:43:43 -6.14 -3.81 -62.820003 0 2 +1.0000
iter: 45 13:43:54 -5.82 -3.81 -62.819978 0 3 +1.0000
iter: 46 13:44:04 -5.57 -3.82 -62.820020 0 3 +1.0000
iter: 47 13:44:32 -5.21 -3.82 -62.820001 0 3 +1.0000
iter: 48 13:45:14 -5.48 -3.78 -62.820001 0 3 +1.0000
iter: 49 13:45:25 -5.37 -3.82 -62.819998 0 3 +1.0000
iter: 50 13:45:36 -5.75 -3.78 -62.820034 0 2 +1.0000
iter: 51 13:45:46 -6.06 -3.72 -62.820048 0 2 +1.0000
iter: 52 13:46:07 -5.79 -3.75 -62.820010 0 3 +1.0000
iter: 53 13:46:25 -5.64 -3.72 -62.820032 0 1 +1.0000
iter: 54 13:46:36 -6.12 -3.70 -62.820017 0 2 +1.0000
iter: 55 13:46:47 -5.08 -3.66 -62.820028 0 3 +1.0000
iter: 56 13:46:57 -5.61 -3.67 -62.820046 0 3 +1.0000
iter: 57 13:47:08 -5.70 -3.72 -62.820036 0 3 +1.0000
iter: 58 13:47:43 -5.50 -3.80 -62.820036 0 3 +1.0000
iter: 59 13:48:52 -4.96 -3.79 -62.820039 0 3 +1.0000
iter: 60 13:49:31 -5.29 -3.86 -62.820038 0 1 +1.0000
iter: 61 13:50:02 -4.87 -3.82 -62.820075 0 3 +1.0000
iter: 62 13:50:13 -5.37 -3.72 -62.820039 0 3 +1.0000
iter: 63 13:50:46 -5.80 -3.89 -62.820044 0 2 +1.0000
iter: 64 13:50:56 -6.07 -3.95 -62.820125 0 1 +1.0000
iter: 65 13:51:21 -4.26 -3.90 -62.820058 0 3 +1.0000
iter: 66 13:51:32 -5.10 -3.87 -62.820128 0 1 +1.0000
iter: 67 13:51:43 -5.61 -3.80 -62.820090 0 2 +1.0000
iter: 68 13:51:53 -5.93 -3.76 -62.820138 0 2 +1.0000
iter: 69 13:52:04 -5.96 -3.78 -62.820117 0 2 +1.0000
iter: 70 13:52:15 -6.10 -3.84 -62.820098 0 2 +1.0000
iter: 71 13:52:25 -6.04 -3.81 -62.820138 0 3 +1.0000
iter: 72 13:52:36 -5.65 -3.83 -62.820140 0 3 +1.0000
iter: 73 13:53:01 -4.73 -3.91 -62.820176 0 2 +1.0000
iter: 74 13:53:32 -4.50 -3.85 -62.820222 0 3 +1.0000
iter: 75 13:53:43 -5.15 -3.66 -62.820228 0 3 +1.0000
iter: 76 13:53:54 -5.49 -3.70 -62.820266 0 3 +1.0000
iter: 77 13:54:05 -5.66 -3.65 -62.820254 0 3 +1.0000
iter: 78 13:54:15 -5.80 -3.60 -62.820281 0 2 +1.0000
iter: 79 13:54:26 -5.75 -3.58 -62.820279 0 3 +1.0000
iter: 80 13:54:37 -5.40 -3.57 -62.820277 0 4 +1.0000
iter: 81 13:54:54 -4.61 -3.67 -62.820344 0 3 +1.0000
iter: 82 13:55:26 -4.09 -3.64 -62.820451 0 3 +1.0000
iter: 83 13:55:44 -3.53 -3.53 -62.820812 0 3 +1.0000
iter: 84 13:56:43 -3.09 -3.46 -62.821496 0 4 +1.0000
iter: 85 13:57:43 -3.29 -3.24 -62.822167 0 1 +1.0000
iter: 86 13:57:53 -3.94 -3.14 -62.822495 0 2 +1.0000
iter: 87 13:58:04 -4.52 -3.10 -62.822607 0 3 +1.0000
iter: 88 13:58:15 -4.86 -3.11 -62.822667 0 3 +1.0000
iter: 89 13:58:33 -4.35 -3.12 -62.822781 0 3 +1.0000
iter: 90 13:59:04 -3.97 -3.08 -62.822973 0 4 +1.0000
iter: 91 13:59:29 -3.74 -3.08 -62.823230 0 4 +1.0000
iter: 92 14:00:07 -3.39 -3.06 -62.823743 0 3 +1.0000
iter: 93 14:00:39 -2.53 -3.01 -62.824910 0 4 +1.0000
iter: 94 14:01:04 -3.35 -2.88 -62.826219 0 4 +1.0000
iter: 95 14:01:15 -3.91 -2.87 -62.826602 0 4 +1.0000
iter: 96 14:01:46 -4.04 -2.89 -62.826796 0 3 +1.0000
iter: 97 14:01:57 -4.44 -2.87 -62.826856 0 4 +1.0000
iter: 98 14:02:28 -3.96 -2.86 -62.827154 0 5 +1.0000
iter: 99 14:02:53 -4.21 -2.85 -62.827298 0 4 +1.0000
iter: 100 14:03:04 -4.49 -2.82 -62.827328 0 3 +1.0000
iter: 101 14:03:43 -4.56 -2.79 -62.827061 0 4 +1.0000
iter: 102 14:03:54 -5.21 -2.83 -62.827195 0 3 +1.0000
iter: 103 14:04:04 -4.44 -2.82 -62.827071 0 5 +1.0000
iter: 104 14:04:36 -4.55 -2.82 -62.826920 0 4 +1.0000
iter: 105 14:04:47 -3.60 -2.85 -62.826415 0 5 +1.0000
iter: 106 14:04:58 -3.97 -2.85 -62.826751 0 4 +1.0000
iter: 107 14:05:15 -3.98 -2.87 -62.826781 0 5 +1.0000
iter: 108 14:05:26 -4.03 -2.93 -62.826813 0 4 +1.0000
iter: 109 14:05:37 -4.48 -2.98 -62.826793 0 4 +1.0000
iter: 110 14:05:48 -4.89 -2.98 -62.826789 0 3 +1.0000
iter: 111 14:06:09 -4.27 -2.98 -62.826793 0 4 +1.0000
iter: 112 14:06:19 -4.34 -3.01 -62.826790 0 4 +1.0000
iter: 113 14:06:30 -4.24 -3.01 -62.826691 0 4 +1.0000
iter: 114 14:06:41 -4.66 -3.04 -62.826754 0 4 +1.0000
iter: 115 14:07:09 -4.52 -3.08 -62.826754 0 4 +1.0000
iter: 116 14:07:20 -4.26 -3.10 -62.826834 0 5 +1.0000
iter: 117 14:07:30 -4.36 -3.24 -62.826735 0 4 +1.0000
iter: 118 14:07:41 -4.69 -3.58 -62.826725 0 3 +1.0000
iter: 119 14:07:52 -5.08 -3.62 -62.826802 0 2 +1.0000
iter: 120 14:08:03 -5.45 -3.59 -62.826791 0 2 +1.0000
iter: 121 14:08:13 -5.83 -3.57 -62.826796 0 2 +1.0000
iter: 122 14:08:34 -6.01 -3.55 -62.826797 0 3 +1.0000
iter: 123 14:08:45 -5.58 -3.55 -62.826778 0 3 +1.0000
iter: 124 14:08:56 -5.52 -3.49 -62.826801 0 3 +1.0000
iter: 125 14:09:06 -6.21 -3.56 -62.826762 0 2 +1.0000
iter: 126 14:09:10 -5.22 -3.54 -62.826801 0 3 +1.0000
iter: 127 14:09:21 -5.36 -3.59 -62.826748 0 3 +1.0000
iter: 128 14:09:32 -5.32 -3.65 -62.826771 0 3 +1.0000
iter: 129 14:09:42 -5.67 -3.66 -62.826778 0 3 +1.0000
iter: 130 14:09:46 -6.07 -3.68 -62.826773 0 2 +1.0000
iter: 131 14:09:49 -6.30 -3.69 -62.826723 0 2 +1.0000
iter: 132 14:09:53 -4.92 -3.70 -62.826771 0 4 +1.0000
iter: 133 14:10:03 -4.90 -3.68 -62.826763 0 4 +1.0000
iter: 134 14:10:07 -5.47 -3.85 -62.826755 0 3 +1.0000
iter: 135 14:10:17 -5.79 -3.95 -62.826751 0 3 +1.0000
iter: 136 14:10:21 -6.17 -4.12 -62.826741 0 2 +1.0000
iter: 137 14:10:25 -6.26 -4.14 -62.826804 0 2 +1.0000
iter: 138 14:10:29 -7.12 -4.20 -62.826757 0 1 +1.0000
iter: 139 14:10:32 -7.20 -4.20 -62.826754 0 2 +1.0000
iter: 140 14:10:36 -6.22 -4.21 -62.826811 0 2 +1.0000
iter: 141 14:10:40 -5.62 -4.21 -62.826746 0 3 +1.0000
iter: 142 14:10:44 -6.33 -4.23 -62.826802 0 2 +1.0000
iter: 143 14:10:48 -6.42 -4.43 -62.826793 0 2 +1.0000
iter: 144 14:10:51 -6.80 -4.66 -62.826854 0 1 +1.0000
iter: 145 14:10:55 -6.93 -4.54 -62.826758 0 1 +1.0000
iter: 146 14:11:06 -6.99 -4.53 -62.826743 0 2 +1.0000
iter: 147 14:11:10 -7.30 -4.69 -62.826715 0 1 +1.0000
iter: 148 14:11:14 -7.81 -4.71 -62.826762 0 1 +1.0000
------------------------------------
Converged After 148 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.615013
Potential: -84.015666
External: +0.000000
XC: -59.846608
Entropy (-ST): -0.000000
Local: +1.420500
-------------------------
Free Energy: -62.826762
Zero Kelvin: -62.826762
Fermi Level: -11.82990
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.91359 1.00000 -37.36306 1.00000
1 -30.74669 1.00000 -30.51440 1.00000
2 -28.04911 1.00000 -27.84867 1.00000
3 -27.51529 1.00000 -27.23668 1.00000
4 -25.02166 1.00000 -24.83232 1.00000
5 -24.01040 1.00000 -23.79689 1.00000
6 -22.51608 1.00000 -22.35162 1.00000
7 -21.00976 1.00000 -20.81104 1.00000
8 -20.53086 1.00000 -20.39132 1.00000
9 -19.62689 1.00000 -19.07538 1.00000
10 -19.10385 1.00000 -19.03235 1.00000
11 -18.97949 1.00000 -18.90750 1.00000
12 -18.24566 1.00000 -18.13538 1.00000
13 -17.26313 1.00000 -17.09009 1.00000
14 -16.66864 1.00000 -16.58926 1.00000
15 -16.15307 1.00000 -15.77839 1.00000
16 -13.68191 1.00000 -13.81748 1.00000
17 -13.04422 1.00000 -10.61557 0.00000
18 -6.84728 0.00000 -6.46902 0.00000
19 -6.69294 0.00000 -6.22947 0.00000
20 -3.63012 0.00000 -3.55742 0.00000
21 -3.28564 0.00000 -3.02905 0.00000
22 -2.94677 0.00000 -2.80392 0.00000
23 -2.48708 0.00000 -2.31472 0.00000
24 -1.66497 0.00000 -1.53300 0.00000
25 -1.54700 0.00000 -1.41081 0.00000
26 -1.32980 0.00000 -1.22815 0.00000
27 -0.59918 0.00000 -0.53034 0.00000
28 -0.49126 0.00000 -0.35235 0.00000
29 -0.16949 0.00000 -0.09973 0.00000
30 0.07828 0.00000 0.19746 0.00000
31 0.35921 0.00000 0.42675 0.00000
32 0.41913 0.00000 0.51819 0.00000
33 0.63686 0.00000 0.76382 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.455, 5.456, 3.289): 5.980 -5.453
1 ( 2.127, 3.227, 3.767): 4.900 -4.625
2 ( 4.874, 5.537, 3.120): 4.840 -4.610
3 ( 4.845, 2.996, 4.397): 3.503 -2.972
4 ( 5.175, 3.563, 4.511): 5.076 -4.894
5 ( 5.094, 4.505, 3.725): 5.207 -5.035
6 ( 4.002, 4.718, 3.344): 5.152 -5.014
7 ( 3.224, 2.927, 4.124): 5.220 -5.040
8 ( 2.847, 5.069, 3.050): 6.141 -5.823
9 ( 3.389, 1.941, 4.789): 4.933 -4.593
10 ( 6.099, 4.354, 4.385): 4.945 -4.614
11 ( 5.382, 2.514, 5.085): 4.895 -4.611
12 ( 2.725, 5.826, 2.775): 6.058 -5.615
13 ( 3.076, 3.953, 3.576): 5.159 -5.016
14 ( 4.297, 2.774, 4.668): 5.111 -4.924
15 ( 2.258, 5.294, 2.804): 6.221 -5.683
16 ( 4.549, 4.748, 3.780): 3.459 -2.968
17 ( 3.060, 3.515, 4.101): 3.473 -2.969
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.168, 5.386, 2.971): 6.242 -5.729
1 ( 4.872, 5.554, 3.134): 4.851 -4.623
2 ( 2.113, 3.231, 3.783): 4.918 -4.647
3 ( 5.207, 3.551, 4.458): 5.111 -4.929
4 ( 4.290, 2.743, 4.629): 5.156 -4.975
5 ( 3.194, 3.005, 4.293): 5.197 -5.017
6 ( 3.065, 3.989, 3.638): 5.204 -5.068
7 ( 3.991, 4.745, 3.375): 5.186 -5.048
8 ( 2.792, 5.011, 2.885): 5.630 -5.181
9 ( 6.094, 4.355, 4.390): 4.938 -4.603
10 ( 4.946, 4.659, 4.060): 4.650 -4.395
11 ( 5.400, 2.490, 5.067): 4.915 -4.634
12 ( 2.717, 5.841, 2.786): 6.071 -5.638
13 ( 3.388, 1.948, 4.796): 4.927 -4.587
14 ( 5.138, 4.301, 3.586): 4.026 -3.654
15 ( 2.771, 5.235, 3.375): 5.446 -4.966
16 ( 3.503, 2.875, 4.133): 3.355 -2.854
--------------------------------------------------
Total SIC energy : 11.09321
Stabilizing potential: 0.00000
Center of Charge: [ 4.08921532 4.23378949 3.79267467]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204179 electrons
Local Magnetic Moments:
0 -0.0979801373303
1 0.385974960393
2 -0.0680840813348
3 0.130553465935
4 0.11255541914
5 0.197256669693
6 0.00186920394248
7 -0.0111917910339
8 0.00126263127364
9 -0.00458319814416
10 -0.00620789938695
11 -0.00232509107294
12 0.360899847926
Forces in eV/Ang:
0 C -0.00152 0.12660 0.05159
1 C -0.03036 0.02835 0.33201
2 C -0.02995 -0.31778 0.28310
3 C -0.04183 -0.12305 0.33123
4 C 0.01037 0.00412 -0.24140
5 C 0.22434 -0.05834 0.02642
6 H 0.20709 0.17232 0.12077
7 H 0.06474 0.24693 -0.09929
8 H -0.03497 -0.08370 -0.22644
9 H 0.08823 -0.14492 0.16318
10 H -0.10213 0.10336 -0.03645
11 H -0.23156 0.08355 -0.01008
12 O -0.03189 0.18792 -0.32703
Positions:
0 C 3.6383 2.5368 4.5440
1 C 4.9669 2.9347 4.7205
2 C 5.4501 4.1673 4.2170
3 C 4.6690 4.9250 3.4290
4 C 3.3193 4.5575 3.3783
5 C 2.7953 3.3562 3.8808
6 H 3.2586 1.6191 4.9511
7 H 5.6154 2.2945 5.2886
8 H 6.4206 4.4963 4.5130
9 H 4.9809 5.8428 2.9576
10 H 1.7658 3.1314 3.7155
11 H 2.9112 6.1943 2.5902
12 O 2.4774 5.4116 2.9568
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 14:11:32 +0.64 -61.289305 0 14 +1.0000
iter: 2 14:11:43 -0.54 -1.35 -63.300788 0 5 +1.0000
iter: 3 14:11:54 -1.46 -1.31 -63.584427 0 6 +1.0000
iter: 4 14:12:12 -0.54 -1.23 -62.548543 0 8 +1.0000
iter: 5 14:12:23 -1.14 -2.09 -62.796607 0 6 +1.0000
iter: 6 14:12:34 -1.53 -2.10 -62.880850 0 6 +1.0000
iter: 7 14:12:45 -2.11 -1.82 -62.920594 0 5 +1.0000
iter: 8 14:13:02 -2.31 -1.76 -62.964173 0 5 +1.0000
iter: 9 14:13:13 -1.23 -1.67 -62.780496 0 7 +1.0000
iter: 10 14:13:24 -2.25 -2.27 -62.838932 0 5 +1.0000
iter: 11 14:13:35 -2.74 -2.25 -62.836770 0 5 +1.0000
iter: 12 14:13:46 -2.75 -2.32 -62.839990 0 7 +1.0000
iter: 13 14:13:57 -2.72 -2.43 -62.848172 0 5 +1.0000
iter: 14 14:14:08 -2.31 -2.23 -62.873047 0 6 +1.0000
iter: 15 14:14:18 -1.94 -1.95 -62.828142 0 7 +1.0000
iter: 16 14:14:29 -2.73 -2.48 -62.838736 0 5 +1.0000
iter: 17 14:14:40 -2.77 -2.51 -62.840484 0 6 +1.0000
iter: 18 14:14:51 -3.14 -2.38 -62.838632 0 5 +1.0000
iter: 19 14:15:02 -3.32 -2.51 -62.838115 0 6 +1.0000
iter: 20 14:15:13 -3.73 -2.57 -62.838351 0 3 +1.0000
iter: 21 14:15:24 -3.13 -2.58 -62.837068 0 5 +1.0000
iter: 22 14:15:35 -3.68 -2.59 -62.837886 0 4 +1.0000
iter: 23 14:16:00 -3.42 -2.60 -62.838000 0 5 +1.0000
iter: 24 14:16:11 -3.64 -2.74 -62.837965 0 5 +1.0000
iter: 25 14:16:21 -3.98 -2.84 -62.838009 0 4 +1.0000
iter: 26 14:16:44 -3.78 -2.83 -62.838182 0 5 +1.0000
iter: 27 14:16:55 -3.87 -2.82 -62.837837 0 5 +1.0000
iter: 28 14:17:06 -3.97 -2.85 -62.837951 0 4 +1.0000
iter: 29 14:17:22 -4.09 -2.81 -62.838000 0 5 +1.0000
iter: 30 14:17:33 -3.87 -2.87 -62.837985 0 5 +1.0000
iter: 31 14:17:44 -4.07 -2.96 -62.837974 0 5 +1.0000
iter: 32 14:17:55 -4.50 -3.37 -62.838022 0 3 +1.0000
iter: 33 14:18:06 -4.50 -3.36 -62.838089 0 4 +1.0000
iter: 34 14:18:16 -4.88 -3.23 -62.838117 0 3 +1.0000
iter: 35 14:18:27 -4.96 -3.21 -62.838171 0 4 +1.0000
iter: 36 14:19:06 -5.08 -3.16 -62.838158 0 3 +1.0000
iter: 37 14:19:16 -4.70 -3.17 -62.838010 0 4 +1.0000
iter: 38 14:19:35 -4.91 -3.26 -62.837997 0 4 +1.0000
iter: 39 14:20:08 -5.08 -3.24 -62.837970 0 4 +1.0000
iter: 40 14:20:31 -5.21 -3.30 -62.837982 0 4 +1.0000
iter: 41 14:20:57 -4.96 -3.29 -62.838010 0 4 +1.0000
iter: 42 14:21:17 -5.05 -3.39 -62.838030 0 3 +1.0000
iter: 43 14:21:28 -5.27 -3.41 -62.837990 0 3 +1.0000
iter: 44 14:21:47 -5.53 -3.42 -62.837968 0 2 +1.0000
iter: 45 14:22:13 -5.32 -3.46 -62.838010 0 4 +1.0000
iter: 46 14:22:17 -5.58 -3.47 -62.838009 0 3 +1.0000
iter: 47 14:22:27 -5.32 -3.43 -62.838049 0 3 +1.0000
iter: 48 14:22:47 -5.97 -3.48 -62.837983 0 2 +1.0000
iter: 49 14:22:51 -5.30 -3.49 -62.837988 0 3 +1.0000
iter: 50 14:22:55 -6.06 -3.44 -62.838034 0 3 +1.0000
iter: 51 14:22:58 -6.24 -3.46 -62.838013 0 3 +1.0000
iter: 52 14:23:09 -6.19 -3.44 -62.838064 0 3 +1.0000
iter: 53 14:23:19 -5.32 -3.43 -62.838012 0 4 +1.0000
iter: 54 14:23:22 -5.43 -3.51 -62.838051 0 3 +1.0000
iter: 55 14:23:42 -5.56 -3.57 -62.838038 0 2 +1.0000
iter: 56 14:24:07 -5.74 -3.61 -62.837968 0 3 +1.0000
iter: 57 14:24:11 -5.94 -3.62 -62.837984 0 3 +1.0000
iter: 58 14:24:30 -5.91 -3.66 -62.837952 0 3 +1.0000
iter: 59 14:24:41 -6.24 -3.67 -62.838018 0 2 +1.0000
iter: 60 14:25:10 -6.41 -3.69 -62.838098 0 2 +1.0000
iter: 61 14:25:14 -5.66 -3.72 -62.837988 0 4 +1.0000
iter: 62 14:25:18 -6.12 -3.82 -62.838016 0 2 +1.0000
iter: 63 14:25:28 -6.33 -3.82 -62.837988 0 3 +1.0000
iter: 64 14:25:38 -6.49 -3.86 -62.838007 0 3 +1.0000
iter: 65 14:25:48 -6.77 -3.85 -62.838057 0 2 +1.0000
iter: 66 14:26:08 -6.16 -3.86 -62.838031 0 2 +1.0000
iter: 67 14:26:18 -5.95 -4.01 -62.837965 0 3 +1.0000
iter: 68 14:26:21 -6.03 -4.24 -62.837977 0 2 +1.0000
iter: 69 14:26:48 -6.05 -4.32 -62.837995 0 2 +1.0000
iter: 70 14:27:14 -6.62 -4.32 -62.837962 0 2 +1.0000
iter: 71 14:27:18 -6.76 -4.28 -62.838010 0 2 +1.0000
iter: 72 14:27:22 -6.96 -4.21 -62.837990 0 2 +1.0000
iter: 73 14:27:41 -7.26 -4.27 -62.837873 0 1 +1.0000
iter: 74 14:27:51 -7.30 -4.25 -62.838019 0 1 +1.0000
iter: 75 14:28:01 -7.41 -4.24 -62.837997 0 2 +1.0000
------------------------------------
Converged After 75 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +80.394056
Potential: -84.609013
External: +0.000000
XC: -60.050577
Entropy (-ST): -0.000000
Local: +1.427536
-------------------------
Free Energy: -62.837997
Zero Kelvin: -62.837997
Fermi Level: -11.84448
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.89750 1.00000 -37.34640 1.00000
1 -30.78341 1.00000 -30.54619 1.00000
2 -28.05871 1.00000 -27.85481 1.00000
3 -27.55420 1.00000 -27.27389 1.00000
4 -25.03219 1.00000 -24.84040 1.00000
5 -24.04375 1.00000 -23.82631 1.00000
6 -22.54847 1.00000 -22.38173 1.00000
7 -21.04474 1.00000 -20.84991 1.00000
8 -20.56053 1.00000 -20.41235 1.00000
9 -19.62220 1.00000 -19.07721 1.00000
10 -19.09993 1.00000 -19.02288 1.00000
11 -18.99662 1.00000 -18.92244 1.00000
12 -18.25973 1.00000 -18.14683 1.00000
13 -17.30343 1.00000 -17.11924 1.00000
14 -16.67145 1.00000 -16.59225 1.00000
15 -16.17248 1.00000 -15.80954 1.00000
16 -13.69235 1.00000 -13.84719 1.00000
17 -13.05709 1.00000 -10.63186 0.00000
18 -6.86175 0.00000 -6.47050 0.00000
19 -6.69380 0.00000 -6.24247 0.00000
20 -3.65050 0.00000 -3.57770 0.00000
21 -3.31329 0.00000 -3.05570 0.00000
22 -2.95587 0.00000 -2.81682 0.00000
23 -2.44366 0.00000 -2.27471 0.00000
24 -1.65355 0.00000 -1.52694 0.00000
25 -1.55293 0.00000 -1.41687 0.00000
26 -1.32332 0.00000 -1.21874 0.00000
27 -0.61997 0.00000 -0.55091 0.00000
28 -0.49874 0.00000 -0.36185 0.00000
29 -0.17986 0.00000 -0.10877 0.00000
30 0.08234 0.00000 0.19776 0.00000
31 0.35485 0.00000 0.41830 0.00000
32 0.40223 0.00000 0.50777 0.00000
33 0.62692 0.00000 0.75365 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.460, 5.450, 3.274): 5.978 -5.451
1 ( 2.135, 3.211, 3.756): 4.900 -4.627
2 ( 4.862, 5.519, 3.105): 4.845 -4.618
3 ( 4.838, 3.004, 4.422): 3.498 -2.965
4 ( 5.171, 3.575, 4.525): 5.081 -4.900
5 ( 5.085, 4.502, 3.727): 5.212 -5.041
6 ( 3.997, 4.701, 3.331): 5.164 -5.026
7 ( 3.230, 2.917, 4.127): 5.217 -5.037
8 ( 2.844, 5.056, 3.033): 6.135 -5.818
9 ( 3.396, 1.941, 4.812): 4.927 -4.586
10 ( 6.084, 4.378, 4.402): 4.946 -4.620
11 ( 5.383, 2.536, 5.109): 4.908 -4.626
12 ( 2.726, 5.815, 2.756): 6.057 -5.614
13 ( 3.077, 3.937, 3.564): 5.161 -5.016
14 ( 4.299, 2.779, 4.684): 5.112 -4.924
15 ( 2.253, 5.289, 2.792): 6.224 -5.686
16 ( 4.541, 4.741, 3.779): 3.468 -2.979
17 ( 3.062, 3.511, 4.094): 3.475 -2.970
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.168, 5.380, 2.958): 6.241 -5.728
1 ( 4.859, 5.537, 3.118): 4.856 -4.631
2 ( 2.121, 3.215, 3.771): 4.919 -4.648
3 ( 5.201, 3.565, 4.478): 5.114 -4.932
4 ( 4.292, 2.748, 4.647): 5.155 -4.972
5 ( 3.197, 3.004, 4.308): 5.175 -4.992
6 ( 3.065, 3.974, 3.626): 5.207 -5.069
7 ( 3.986, 4.727, 3.360): 5.197 -5.059
8 ( 2.790, 4.999, 2.871): 5.641 -5.195
9 ( 6.079, 4.378, 4.407): 4.939 -4.609
10 ( 4.931, 4.662, 4.060): 4.658 -4.405
11 ( 5.402, 2.512, 5.091): 4.927 -4.648
12 ( 2.719, 5.830, 2.766): 6.071 -5.640
13 ( 3.395, 1.949, 4.819): 4.921 -4.579
14 ( 5.135, 4.296, 3.597): 4.030 -3.658
15 ( 2.771, 5.228, 3.360): 5.426 -4.942
16 ( 3.509, 2.861, 4.123): 3.381 -2.883
--------------------------------------------------
Total SIC energy : 11.07219
Stabilizing potential: 0.00000
Center of Charge: [ 4.08779363 4.22491853 3.78947549]
Total Magnetic Moment: 1.000000
Spin contamination: 0.203660 electrons
Local Magnetic Moments:
0 -0.0974881138544
1 0.38498099949
2 -0.0679823907484
3 0.130996214742
4 0.113799460365
5 0.195910879609
6 0.00185141155085
7 -0.0109865979101
8 0.00137193340397
9 -0.00450121764163
10 -0.00607798391267
11 -0.00219578947435
12 0.360321194381
Forces in eV/Ang:
0 C -0.03934 0.13100 0.11714
1 C -0.13024 0.10300 0.26908
2 C -0.00819 -0.40961 0.31880
3 C 0.12689 0.05650 0.17513
4 C -0.00582 0.08440 -0.15467
5 C 0.03951 -0.02050 -0.07952
6 H 0.21897 0.24935 0.05129
7 H 0.16454 0.11991 0.02184
8 H 0.05039 -0.05547 -0.20159
9 H 0.12813 -0.02391 0.14374
10 H -0.14015 0.01491 0.01138
11 H -0.20178 0.06009 0.02150
12 O -0.05787 0.01685 -0.29161
Positions:
0 C 3.6418 2.5346 4.5493
1 C 4.9654 2.9436 4.7334
2 C 5.4447 4.1712 4.2240
3 C 4.6634 4.9177 3.4233
4 C 3.3147 4.5493 3.3667
5 C 2.7967 3.3478 3.8749
6 H 3.2632 1.6223 4.9697
7 H 5.6175 2.3083 5.3080
8 H 6.4110 4.5105 4.5249
9 H 4.9763 5.8315 2.9520
10 H 1.7700 3.1228 3.7098
11 H 2.9074 6.1892 2.5768
12 O 2.4751 5.4070 2.9473
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 14:28:25 +0.21 -62.287296 0 13 +1.0000
iter: 2 14:28:36 -0.99 -1.58 -63.017312 0 4 +1.0000
iter: 3 14:28:47 -1.89 -1.53 -63.122873 0 6 +1.0000
iter: 4 14:29:04 -0.93 -1.46 -62.727746 0 8 +1.0000
iter: 5 14:29:15 -1.60 -2.42 -62.830455 0 5 +1.0000
iter: 6 14:29:26 -2.03 -2.33 -62.857163 0 5 +1.0000
iter: 7 14:29:37 -2.62 -2.08 -62.867955 0 4 +1.0000
iter: 8 14:29:55 -2.83 -2.03 -62.880170 0 5 +1.0000
iter: 9 14:30:13 -1.96 -1.94 -62.833535 0 6 +1.0000
iter: 10 14:30:24 -2.96 -2.43 -62.845656 0 5 +1.0000
iter: 11 14:30:34 -2.77 -2.39 -62.856098 0 5 +1.0000
iter: 12 14:30:45 -3.21 -2.15 -62.849884 0 6 +1.0000
iter: 13 14:30:56 -3.86 -2.29 -62.850633 0 4 +1.0000
iter: 14 14:31:07 -3.95 -2.28 -62.849208 0 5 +1.0000
iter: 15 14:31:18 -2.44 -2.32 -62.840437 0 6 +1.0000
iter: 16 14:31:29 -3.10 -2.59 -62.844043 0 3 +1.0000
iter: 17 14:31:39 -3.18 -2.58 -62.843983 0 5 +1.0000
iter: 18 14:31:50 -3.30 -2.65 -62.843378 0 6 +1.0000
iter: 19 14:32:01 -3.53 -2.85 -62.843957 0 4 +1.0000
iter: 20 14:32:12 -3.25 -2.77 -62.845605 0 5 +1.0000
iter: 21 14:32:23 -3.03 -2.57 -62.842873 0 5 +1.0000
iter: 22 14:32:33 -3.47 -2.83 -62.843658 0 4 +1.0000
iter: 23 14:32:44 -2.56 -2.78 -62.845617 0 6 +1.0000
iter: 24 14:32:55 -3.52 -2.47 -62.846105 0 5 +1.0000
iter: 25 14:33:06 -4.11 -2.57 -62.845309 0 4 +1.0000
iter: 26 14:33:17 -4.47 -2.66 -62.844977 0 4 +1.0000
iter: 27 14:33:27 -4.10 -2.72 -62.844596 0 5 +1.0000
iter: 28 14:33:38 -3.75 -2.73 -62.846309 0 4 +1.0000
iter: 29 14:33:49 -2.93 -2.54 -62.842805 0 5 +1.0000
iter: 30 14:34:00 -3.10 -2.91 -62.843198 0 5 +1.0000
iter: 31 14:34:10 -3.63 -3.20 -62.843688 0 5 +1.0000
iter: 32 14:34:21 -4.13 -3.34 -62.843855 0 3 +1.0000
iter: 33 14:34:46 -4.43 -3.22 -62.843929 0 4 +1.0000
iter: 34 14:35:07 -4.77 -3.20 -62.843862 0 4 +1.0000
iter: 35 14:35:18 -5.04 -3.28 -62.843968 0 3 +1.0000
iter: 36 14:35:44 -4.69 -3.21 -62.844091 0 3 +1.0000
iter: 37 14:36:14 -4.13 -3.10 -62.843654 0 4 +1.0000
iter: 38 14:36:24 -4.95 -3.32 -62.843842 0 4 +1.0000
iter: 39 14:36:34 -5.46 -3.32 -62.843833 0 4 +1.0000
iter: 40 14:36:57 -5.82 -3.29 -62.843842 0 3 +1.0000
iter: 41 14:37:07 -4.34 -3.30 -62.843677 0 4 +1.0000
iter: 42 14:37:18 -4.95 -3.39 -62.843761 0 3 +1.0000
iter: 43 14:37:29 -4.57 -3.43 -62.843822 0 4 +1.0000
iter: 44 14:37:39 -5.31 -3.42 -62.843823 0 3 +1.0000
iter: 45 14:37:43 -5.12 -3.44 -62.843760 0 4 +1.0000
iter: 46 14:37:47 -5.53 -3.57 -62.843765 0 2 +1.0000
iter: 47 14:37:58 -5.57 -3.60 -62.843775 0 4 +1.0000
iter: 48 14:38:02 -5.72 -3.60 -62.843796 0 3 +1.0000
iter: 49 14:38:05 -5.63 -3.57 -62.843787 0 3 +1.0000
iter: 50 14:38:16 -5.37 -3.62 -62.843738 0 3 +1.0000
iter: 51 14:38:20 -4.98 -3.85 -62.843721 0 3 +1.0000
iter: 52 14:38:31 -5.32 -4.00 -62.843752 0 3 +1.0000
iter: 53 14:38:52 -5.77 -4.03 -62.843755 0 2 +1.0000
iter: 54 14:39:02 -6.22 -4.00 -62.843765 0 2 +1.0000
iter: 55 14:39:12 -6.37 -3.95 -62.843750 0 2 +1.0000
iter: 56 14:39:16 -6.54 -3.95 -62.843754 0 1 +1.0000
iter: 57 14:39:26 -6.88 -3.90 -62.843768 0 1 +1.0000
iter: 58 14:39:36 -6.82 -3.91 -62.843764 0 2 +1.0000
iter: 59 14:39:40 -7.10 -3.95 -62.843759 0 2 +1.0000
iter: 60 14:39:44 -7.35 -3.96 -62.843763 0 1 +1.0000
iter: 61 14:39:48 -7.13 -3.98 -62.843772 0 2 +1.0000
iter: 62 14:39:51 -6.49 -3.96 -62.843753 0 3 +1.0000
iter: 63 14:39:55 -6.25 -4.07 -62.843748 0 2 +1.0000
iter: 64 14:39:59 -6.60 -4.13 -62.843762 0 2 +1.0000
iter: 65 14:40:03 -5.90 -4.19 -62.843752 0 3 +1.0000
iter: 66 14:40:07 -6.58 -4.12 -62.843772 0 2 +1.0000
iter: 67 14:40:10 -6.34 -4.22 -62.843769 0 2 +1.0000
iter: 68 14:40:14 -6.88 -4.27 -62.843754 0 2 +1.0000
iter: 69 14:40:18 -6.47 -4.30 -62.843774 0 2 +1.0000
iter: 70 14:40:22 -6.81 -4.25 -62.843759 0 2 +1.0000
iter: 71 14:40:26 -6.27 -4.33 -62.843759 0 3 +1.0000
iter: 72 14:40:36 -6.70 -4.71 -62.843777 0 1 +1.0000
iter: 73 14:40:39 -6.76 -4.67 -62.843772 0 1 +1.0000
iter: 74 14:40:43 -6.97 -4.46 -62.843735 0 1 +1.0000
iter: 75 14:40:47 -7.51 -4.41 -62.843794 0 1 +1.0000
------------------------------------
Converged After 75 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +80.313415
Potential: -84.543785
External: +0.000000
XC: -60.043996
Entropy (-ST): -0.000000
Local: +1.430572
-------------------------
Free Energy: -62.843794
Zero Kelvin: -62.843794
Fermi Level: -11.85510
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.89503 1.00000 -37.34284 1.00000
1 -30.78597 1.00000 -30.54782 1.00000
2 -28.04707 1.00000 -27.84160 1.00000
3 -27.57263 1.00000 -27.29374 1.00000
4 -25.03741 1.00000 -24.84493 1.00000
5 -24.05226 1.00000 -23.83467 1.00000
6 -22.56400 1.00000 -22.39643 1.00000
7 -21.05322 1.00000 -20.85938 1.00000
8 -20.56857 1.00000 -20.41884 1.00000
9 -19.62424 1.00000 -19.07433 1.00000
10 -19.09054 1.00000 -19.01168 1.00000
11 -19.01460 1.00000 -18.93932 1.00000
12 -18.26590 1.00000 -18.15312 1.00000
13 -17.29605 1.00000 -17.10808 1.00000
14 -16.67768 1.00000 -16.59751 1.00000
15 -16.17399 1.00000 -15.81455 1.00000
16 -13.67924 1.00000 -13.83709 1.00000
17 -13.06604 1.00000 -10.64416 0.00000
18 -6.85838 0.00000 -6.48493 0.00000
19 -6.70756 0.00000 -6.23922 0.00000
20 -3.66281 0.00000 -3.58931 0.00000
21 -3.32804 0.00000 -3.07006 0.00000
22 -2.95326 0.00000 -2.81559 0.00000
23 -2.43580 0.00000 -2.26784 0.00000
24 -1.65743 0.00000 -1.53558 0.00000
25 -1.55660 0.00000 -1.41531 0.00000
26 -1.31571 0.00000 -1.21598 0.00000
27 -0.62649 0.00000 -0.55645 0.00000
28 -0.50410 0.00000 -0.36987 0.00000
29 -0.18462 0.00000 -0.11083 0.00000
30 0.08845 0.00000 0.20200 0.00000
31 0.35018 0.00000 0.41121 0.00000
32 0.39209 0.00000 0.49996 0.00000
33 0.61908 0.00000 0.74555 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.458, 5.446, 3.264): 5.980 -5.453
1 ( 2.137, 3.202, 3.750): 4.906 -4.633
2 ( 4.857, 5.510, 3.098): 4.852 -4.627
3 ( 4.836, 3.011, 4.435): 3.495 -2.962
4 ( 5.167, 3.581, 4.534): 5.090 -4.910
5 ( 5.080, 4.499, 3.728): 5.209 -5.038
6 ( 3.993, 4.692, 3.322): 5.164 -5.027
7 ( 3.233, 2.911, 4.126): 5.209 -5.028
8 ( 2.841, 5.049, 3.023): 6.134 -5.817
9 ( 3.400, 1.942, 4.825): 4.927 -4.586
10 ( 6.076, 4.388, 4.412): 4.944 -4.619
11 ( 5.383, 2.549, 5.126): 4.902 -4.620
12 ( 2.724, 5.810, 2.745): 6.056 -5.613
13 ( 3.075, 3.929, 3.554): 5.161 -5.015
14 ( 4.299, 2.783, 4.692): 5.114 -4.926
15 ( 2.250, 5.285, 2.783): 6.224 -5.685
16 ( 4.533, 4.737, 3.774): 3.468 -2.979
17 ( 3.062, 3.506, 4.087): 3.474 -2.968
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.165, 5.376, 2.948): 6.243 -5.729
1 ( 4.855, 5.527, 3.112): 4.863 -4.641
2 ( 2.124, 3.206, 3.765): 4.925 -4.655
3 ( 5.197, 3.572, 4.489): 5.122 -4.940
4 ( 4.293, 2.751, 4.655): 5.157 -4.973
5 ( 3.198, 3.002, 4.310): 5.160 -4.976
6 ( 3.063, 3.966, 3.617): 5.206 -5.068
7 ( 3.982, 4.718, 3.350): 5.198 -5.060
8 ( 2.787, 4.993, 2.862): 5.647 -5.202
9 ( 6.071, 4.389, 4.417): 4.936 -4.608
10 ( 4.923, 4.661, 4.058): 4.663 -4.412
11 ( 5.403, 2.525, 5.108): 4.921 -4.642
12 ( 2.717, 5.825, 2.755): 6.070 -5.639
13 ( 3.400, 1.950, 4.832): 4.921 -4.579
14 ( 5.134, 4.290, 3.603): 4.019 -3.645
15 ( 2.769, 5.222, 3.349): 5.415 -4.929
16 ( 3.512, 2.853, 4.120): 3.387 -2.890
--------------------------------------------------
Total SIC energy : 11.06978
Stabilizing potential: 0.00000
Center of Charge: [ 4.08285706 4.22486182 3.78930703]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204789 electrons
Local Magnetic Moments:
0 -0.0976511817849
1 0.382283202954
2 -0.0687908976867
3 0.133356706905
4 0.114272628116
5 0.195697359082
6 0.00184466910884
7 -0.0110270726156
8 0.00144487945183
9 -0.00447379355344
10 -0.00599428752363
11 -0.0022215762486
12 0.361259363794
Forces in eV/Ang:
0 C -0.17120 0.28400 0.07144
1 C -0.03529 -0.09013 0.30146
2 C -0.00476 -0.26664 0.23478
3 C 0.19956 -0.00622 0.23869
4 C 0.07438 0.10201 -0.07533
5 C 0.14611 -0.06932 -0.02811
6 H 0.21352 0.24352 0.02352
7 H 0.09241 0.17794 -0.01448
8 H 0.03402 -0.05544 -0.20753
9 H 0.14859 0.08596 0.08588
10 H -0.24898 -0.04009 0.00217
11 H -0.17823 0.03004 0.04070
12 O -0.07300 -0.02462 -0.33181
Positions:
0 C 3.6463 2.5326 4.5492
1 C 4.9668 2.9450 4.7413
2 C 5.4442 4.1690 4.2276
3 C 4.6626 4.9146 3.4281
4 C 3.3136 4.5475 3.3647
5 C 2.8005 3.3434 3.8717
6 H 3.2667 1.6271 4.9845
7 H 5.6209 2.3102 5.3168
8 H 6.4074 4.5157 4.5269
9 H 4.9791 5.8291 2.9627
10 H 1.7737 3.1195 3.7132
11 H 2.9070 6.1944 2.5850
12 O 2.4759 5.4074 2.9433
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | |
| | CHC H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 14:41:05 -0.52 -62.744781 0 13 +1.0000
iter: 2 14:41:16 -1.75 -1.99 -62.874999 0 4 +1.0000
iter: 3 14:41:27 -2.58 -1.94 -62.891113 0 5 +1.0000
iter: 4 14:41:38 -1.78 -1.87 -62.831111 0 7 +1.0000
iter: 5 14:41:49 -2.23 -2.58 -62.847399 0 5 +1.0000
iter: 6 14:42:00 -2.32 -2.56 -62.858037 0 5 +1.0000
iter: 7 14:42:11 -2.63 -2.26 -62.864856 0 3 +1.0000
iter: 8 14:42:21 -3.21 -2.20 -62.866551 0 4 +1.0000
iter: 9 14:42:32 -2.46 -2.21 -62.846407 0 5 +1.0000
iter: 10 14:42:43 -2.99 -2.54 -62.849356 0 4 +1.0000
iter: 11 14:42:54 -3.17 -2.62 -62.849198 0 4 +1.0000
iter: 12 14:43:05 -3.54 -2.75 -62.850538 0 4 +1.0000
iter: 13 14:43:30 -3.82 -2.82 -62.850301 0 4 +1.0000
iter: 14 14:43:40 -3.98 -2.91 -62.850670 0 4 +1.0000
iter: 15 14:43:57 -4.32 -3.03 -62.850823 0 3 +1.0000
iter: 16 14:44:17 -4.18 -3.02 -62.850694 0 4 +1.0000
iter: 17 14:44:33 -3.24 -3.09 -62.850603 0 5 +1.0000
iter: 18 14:44:44 -3.71 -3.06 -62.850841 0 4 +1.0000
iter: 19 14:44:55 -4.14 -3.15 -62.850969 0 4 +1.0000
iter: 20 14:45:06 -4.15 -3.14 -62.851247 0 4 +1.0000
iter: 21 14:45:16 -4.23 -3.03 -62.850965 0 4 +1.0000
iter: 22 14:45:38 -4.44 -3.08 -62.851165 0 4 +1.0000
iter: 23 14:45:48 -3.97 -3.07 -62.850668 0 4 +1.0000
iter: 24 14:45:59 -4.50 -3.35 -62.850776 0 3 +1.0000
iter: 25 14:46:20 -4.80 -3.36 -62.850851 0 3 +1.0000
iter: 26 14:46:41 -4.40 -3.41 -62.850959 0 4 +1.0000
iter: 27 14:46:52 -4.42 -3.26 -62.851087 0 3 +1.0000
iter: 28 14:47:03 -4.25 -3.16 -62.850751 0 4 +1.0000
iter: 29 14:47:14 -4.28 -3.36 -62.851045 0 4 +1.0000
iter: 30 14:47:24 -3.34 -3.15 -62.850591 0 5 +1.0000
iter: 31 14:47:35 -4.03 -3.15 -62.850874 0 4 +1.0000
iter: 32 14:47:46 -4.44 -3.39 -62.850811 0 4 +1.0000
iter: 33 14:47:57 -4.94 -3.82 -62.850809 0 3 +1.0000
iter: 34 14:48:07 -5.25 -3.95 -62.850877 0 3 +1.0000
iter: 35 14:48:11 -5.00 -3.96 -62.850815 0 3 +1.0000
iter: 36 14:48:15 -5.58 -3.82 -62.850840 0 2 +1.0000
iter: 37 14:48:26 -5.91 -3.78 -62.850803 0 2 +1.0000
iter: 38 14:48:37 -5.25 -3.78 -62.850853 0 3 +1.0000
iter: 39 14:48:40 -5.82 -4.04 -62.850855 0 2 +1.0000
iter: 40 14:48:44 -6.18 -4.07 -62.850811 0 2 +1.0000
iter: 41 14:48:54 -5.81 -4.11 -62.850830 0 3 +1.0000
iter: 42 14:48:58 -6.17 -4.06 -62.850816 0 2 +1.0000
iter: 43 14:49:02 -5.95 -4.22 -62.850837 0 2 +1.0000
iter: 44 14:49:06 -6.46 -4.25 -62.850857 0 1 +1.0000
iter: 45 14:49:09 -6.76 -4.28 -62.850857 0 1 +1.0000
iter: 46 14:49:20 -6.18 -4.20 -62.850837 0 2 +1.0000
iter: 47 14:49:24 -6.75 -4.46 -62.850842 0 1 +1.0000
iter: 48 14:49:28 -7.20 -4.43 -62.850845 0 1 +1.0000
iter: 49 14:49:32 -7.63 -4.37 -62.850851 0 1 +1.0000
------------------------------------
Converged After 49 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +80.489518
Potential: -84.681040
External: +0.000000
XC: -60.090323
Entropy (-ST): -0.000000
Local: +1.430994
-------------------------
Free Energy: -62.850851
Zero Kelvin: -62.850851
Fermi Level: -11.86579
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.88974 1.00000 -37.33631 1.00000
1 -30.79631 1.00000 -30.55667 1.00000
2 -28.04424 1.00000 -27.83749 1.00000
3 -27.59028 1.00000 -27.31088 1.00000
4 -25.04292 1.00000 -24.84575 1.00000
5 -24.06062 1.00000 -23.84555 1.00000
6 -22.58235 1.00000 -22.41441 1.00000
7 -21.05659 1.00000 -20.86399 1.00000
8 -20.57304 1.00000 -20.42131 1.00000
9 -19.62363 1.00000 -19.07052 1.00000
10 -19.08026 1.00000 -18.99855 1.00000
11 -19.02392 1.00000 -18.94787 1.00000
12 -18.27444 1.00000 -18.16235 1.00000
13 -17.30029 1.00000 -17.10752 1.00000
14 -16.67194 1.00000 -16.59095 1.00000
15 -16.17817 1.00000 -15.82705 1.00000
16 -13.67684 1.00000 -13.84395 1.00000
17 -13.07359 1.00000 -10.65799 0.00000
18 -6.85831 0.00000 -6.48156 0.00000
19 -6.70363 0.00000 -6.23810 0.00000
20 -3.65569 0.00000 -3.58042 0.00000
21 -3.31905 0.00000 -3.06514 0.00000
22 -2.94759 0.00000 -2.81125 0.00000
23 -2.43865 0.00000 -2.26744 0.00000
24 -1.66043 0.00000 -1.54286 0.00000
25 -1.55820 0.00000 -1.41196 0.00000
26 -1.31674 0.00000 -1.21925 0.00000
27 -0.62502 0.00000 -0.55354 0.00000
28 -0.50084 0.00000 -0.36821 0.00000
29 -0.18957 0.00000 -0.11315 0.00000
30 0.09074 0.00000 0.20104 0.00000
31 0.34555 0.00000 0.40736 0.00000
32 0.37908 0.00000 0.48967 0.00000
33 0.61568 0.00000 0.73895 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.457, 5.444, 3.260): 5.979 -5.452
1 ( 2.141, 3.197, 3.750): 4.908 -4.636
2 ( 4.858, 5.507, 3.106): 4.854 -4.630
3 ( 4.834, 3.013, 4.446): 3.490 -2.954
4 ( 5.169, 3.579, 4.538): 5.097 -4.917
5 ( 5.079, 4.495, 3.732): 5.211 -5.040
6 ( 3.992, 4.691, 3.323): 5.164 -5.027
7 ( 3.238, 2.907, 4.124): 5.206 -5.026
8 ( 2.842, 5.049, 3.019): 6.131 -5.814
9 ( 3.404, 1.944, 4.833): 4.926 -4.585
10 ( 6.074, 4.390, 4.415): 4.945 -4.621
11 ( 5.385, 2.551, 5.135): 4.900 -4.617
12 ( 2.725, 5.812, 2.746): 6.059 -5.615
13 ( 3.075, 3.925, 3.550): 5.160 -5.015
14 ( 4.302, 2.782, 4.694): 5.118 -4.930
15 ( 2.252, 5.286, 2.778): 6.225 -5.686
16 ( 4.534, 4.734, 3.778): 3.469 -2.980
17 ( 3.065, 3.506, 4.082): 3.473 -2.967
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.166, 5.376, 2.944): 6.243 -5.730
1 ( 4.856, 5.525, 3.120): 4.866 -4.644
2 ( 2.127, 3.201, 3.766): 4.927 -4.658
3 ( 5.198, 3.572, 4.495): 5.127 -4.945
4 ( 4.296, 2.751, 4.659): 5.159 -4.975
5 ( 3.203, 3.003, 4.312): 5.149 -4.963
6 ( 3.063, 3.963, 3.612): 5.206 -5.068
7 ( 3.981, 4.716, 3.353): 5.199 -5.061
8 ( 2.788, 4.994, 2.857): 5.641 -5.195
9 ( 6.069, 4.391, 4.420): 4.937 -4.610
10 ( 4.924, 4.656, 4.060): 4.679 -4.430
11 ( 5.404, 2.527, 5.117): 4.918 -4.638
12 ( 2.718, 5.827, 2.757): 6.074 -5.642
13 ( 3.403, 1.952, 4.839): 4.919 -4.577
14 ( 5.133, 4.285, 3.609): 4.005 -3.629
15 ( 2.768, 5.220, 3.347): 5.416 -4.930
16 ( 3.515, 2.846, 4.111): 3.399 -2.903
--------------------------------------------------
Total SIC energy : 11.07001
Stabilizing potential: 0.00000
Center of Charge: [ 4.08252138 4.22817064 3.79850485]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204947 electrons
Local Magnetic Moments:
0 -0.0973906137856
1 0.381155049475
2 -0.0690766167698
3 0.134355785991
4 0.114707043666
5 0.194789545587
6 0.00183360609881
7 -0.0111363734816
8 0.00138825051956
9 -0.00446186095969
10 -0.00595728212782
11 -0.00225030269619
12 0.362043768483
Forces in eV/Ang:
0 C -0.23889 0.30004 0.14939
1 C 0.01895 -0.17675 0.28273
2 C 0.01270 -0.19643 0.24175
3 C 0.16669 0.02949 0.20779
4 C 0.11405 0.13055 -0.09064
5 C 0.14027 -0.04877 -0.01981
6 H 0.20739 0.24524 -0.02982
7 H 0.04875 0.20827 -0.01891
8 H 0.07444 -0.06541 -0.18763
9 H 0.14768 0.11605 0.05132
10 H -0.29301 -0.06924 -0.01489
11 H -0.13444 0.06412 0.01125
12 O -0.08739 -0.15537 -0.26160
Positions:
0 C 3.6556 2.5291 4.5528
1 C 4.9700 2.9504 4.7670
2 C 5.4433 4.1686 4.2389
3 C 4.6596 4.9087 3.4317
4 C 3.3111 4.5392 3.3533
5 C 2.8075 3.3296 3.8600
6 H 3.2753 1.6399 5.0214
7 H 5.6258 2.3228 5.3498
8 H 6.3983 4.5370 4.5374
9 H 4.9822 5.8250 2.9705
10 H 1.7791 3.1031 3.7144
11 H 2.9052 6.1970 2.5901
12 O 2.4749 5.3978 2.9249
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | C H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 14:49:50 +0.61 -61.586097 0 14 +1.0000
iter: 2 14:50:01 -0.66 -1.44 -63.250974 0 5 +1.0000
iter: 3 14:50:12 -1.52 -1.40 -63.475017 0 6 +1.0000
iter: 4 14:50:28 -0.61 -1.33 -62.627858 0 8 +1.0000
iter: 5 14:50:39 -1.16 -2.11 -62.825525 0 6 +1.0000
iter: 6 14:50:50 -1.50 -2.10 -62.906752 0 6 +1.0000
iter: 7 14:51:01 -2.08 -1.83 -62.941255 0 4 +1.0000
iter: 8 14:51:19 -2.54 -1.80 -62.952044 0 5 +1.0000
iter: 9 14:51:30 -1.68 -1.78 -62.844348 0 6 +1.0000
iter: 10 14:51:41 -2.24 -2.24 -62.858286 0 5 +1.0000
iter: 11 14:51:52 -2.35 -2.42 -62.858005 0 5 +1.0000
iter: 12 14:52:03 -2.70 -2.48 -62.863021 0 4 +1.0000
iter: 13 14:52:19 -3.07 -2.49 -62.866436 0 5 +1.0000
iter: 14 14:52:30 -3.36 -2.42 -62.866753 0 4 +1.0000
iter: 15 14:52:55 -3.20 -2.40 -62.866454 0 5 +1.0000
iter: 16 14:53:18 -3.09 -2.50 -62.869623 0 5 +1.0000
iter: 17 14:53:29 -3.09 -2.43 -62.872690 0 5 +1.0000
iter: 18 14:53:40 -3.01 -2.35 -62.876890 0 5 +1.0000
iter: 19 14:53:50 -2.98 -2.24 -62.868807 0 6 +1.0000
iter: 20 14:54:15 -3.61 -2.31 -62.872812 0 5 +1.0000
iter: 21 14:54:26 -3.47 -2.29 -62.876866 0 5 +1.0000
iter: 22 14:54:37 -3.37 -2.25 -62.880987 0 4 +1.0000
iter: 23 14:54:48 -2.23 -2.21 -62.851741 0 7 +1.0000
iter: 24 14:54:58 -2.91 -2.53 -62.867870 0 6 +1.0000
iter: 25 14:55:09 -3.24 -2.39 -62.871897 0 5 +1.0000
iter: 26 14:55:20 -2.37 -2.32 -62.856452 0 6 +1.0000
iter: 27 14:55:31 -2.26 -2.51 -62.858217 0 6 +1.0000
iter: 28 14:55:42 -2.54 -2.61 -62.860878 0 6 +1.0000
iter: 29 14:55:53 -3.21 -3.08 -62.862790 0 4 +1.0000
iter: 30 14:56:04 -3.56 -3.07 -62.863306 0 4 +1.0000
iter: 31 14:56:21 -3.77 -2.88 -62.864269 0 4 +1.0000
iter: 32 14:56:39 -4.02 -2.76 -62.864306 0 3 +1.0000
iter: 33 14:56:50 -4.01 -2.75 -62.863607 0 4 +1.0000
iter: 34 14:57:01 -4.33 -2.88 -62.863612 0 4 +1.0000
iter: 35 14:57:11 -3.27 -2.93 -62.863094 0 5 +1.0000
iter: 36 14:57:22 -3.80 -3.10 -62.863483 0 5 +1.0000
iter: 37 14:57:40 -4.35 -3.13 -62.863524 0 4 +1.0000
iter: 38 14:57:58 -4.70 -3.12 -62.863531 0 4 +1.0000
iter: 39 14:58:29 -4.90 -3.12 -62.863491 0 3 +1.0000
iter: 40 14:58:39 -5.15 -3.12 -62.863547 0 3 +1.0000
iter: 41 14:58:49 -4.31 -3.16 -62.863535 0 4 +1.0000
iter: 42 14:59:00 -4.29 -3.30 -62.863491 0 4 +1.0000
iter: 43 14:59:11 -4.66 -3.60 -62.863563 0 3 +1.0000
iter: 44 14:59:22 -5.09 -3.56 -62.863526 0 3 +1.0000
iter: 45 14:59:44 -4.53 -3.58 -62.863614 0 4 +1.0000
iter: 46 14:59:55 -5.08 -3.35 -62.863579 0 3 +1.0000
iter: 47 15:00:06 -5.30 -3.34 -62.863655 0 3 +1.0000
iter: 48 15:00:17 -5.69 -3.30 -62.863619 0 3 +1.0000
iter: 49 15:00:27 -5.47 -3.31 -62.863553 0 3 +1.0000
iter: 50 15:00:57 -4.52 -3.38 -62.863705 0 4 +1.0000
iter: 51 15:01:16 -4.09 -3.21 -62.863433 0 4 +1.0000
iter: 52 15:01:27 -4.32 -3.47 -62.863498 0 3 +1.0000
iter: 53 15:01:38 -4.18 -3.46 -62.863555 0 4 +1.0000
iter: 54 15:01:49 -4.72 -3.46 -62.863536 0 4 +1.0000
iter: 55 15:02:00 -5.35 -3.65 -62.863546 0 3 +1.0000
iter: 56 15:02:10 -4.84 -3.60 -62.863581 0 3 +1.0000
iter: 57 15:02:20 -5.29 -3.55 -62.863566 0 3 +1.0000
iter: 58 15:02:24 -5.70 -3.54 -62.863546 0 3 +1.0000
iter: 59 15:02:34 -5.07 -3.58 -62.863623 0 3 +1.0000
iter: 60 15:02:38 -4.75 -3.46 -62.863514 0 4 +1.0000
iter: 61 15:02:42 -4.83 -3.81 -62.863494 0 3 +1.0000
iter: 62 15:02:53 -5.26 -3.91 -62.863535 0 3 +1.0000
iter: 63 15:02:57 -5.94 -3.96 -62.863559 0 2 +1.0000
iter: 64 15:03:01 -6.23 -4.00 -62.863542 0 2 +1.0000
iter: 65 15:03:11 -6.41 -3.98 -62.863570 0 2 +1.0000
iter: 66 15:03:14 -5.86 -3.96 -62.863539 0 3 +1.0000
iter: 67 15:03:18 -5.48 -3.88 -62.863541 0 3 +1.0000
iter: 68 15:03:22 -6.09 -4.05 -62.863495 0 2 +1.0000
iter: 69 15:03:26 -5.89 -4.20 -62.863519 0 3 +1.0000
iter: 70 15:03:37 -6.07 -4.23 -62.863561 0 2 +1.0000
iter: 71 15:03:40 -6.47 -4.48 -62.863489 0 1 +1.0000
iter: 72 15:03:50 -6.56 -4.46 -62.863561 0 2 +1.0000
iter: 73 15:03:54 -6.70 -4.34 -62.863530 0 2 +1.0000
iter: 74 15:03:58 -6.82 -4.28 -62.863527 0 2 +1.0000
iter: 75 15:04:02 -7.62 -4.44 -62.863542 0 1 +1.0000
------------------------------------
Converged After 75 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.535540
Potential: -83.953418
External: +0.000000
XC: -59.878947
Entropy (-ST): -0.000000
Local: +1.433283
-------------------------
Free Energy: -62.863542
Zero Kelvin: -62.863542
Fermi Level: -11.87892
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.88526 1.00000 -37.33164 1.00000
1 -30.77887 1.00000 -30.53991 1.00000
2 -28.01135 1.00000 -27.80613 1.00000
3 -27.60623 1.00000 -27.32566 1.00000
4 -25.03659 1.00000 -24.83655 1.00000
5 -24.06286 1.00000 -23.85220 1.00000
6 -22.59173 1.00000 -22.42381 1.00000
7 -21.05012 1.00000 -20.86124 1.00000
8 -20.56899 1.00000 -20.41521 1.00000
9 -19.62605 1.00000 -19.06958 1.00000
10 -19.04453 1.00000 -18.96417 1.00000
11 -19.03113 1.00000 -18.94822 1.00000
12 -18.28624 1.00000 -18.17527 1.00000
13 -17.31921 1.00000 -17.11840 1.00000
14 -16.65537 1.00000 -16.57466 1.00000
15 -16.16249 1.00000 -15.81826 1.00000
16 -13.65382 1.00000 -13.82053 1.00000
17 -13.07918 1.00000 -10.67867 0.00000
18 -6.86148 0.00000 -6.49058 0.00000
19 -6.71353 0.00000 -6.24251 0.00000
20 -3.67500 0.00000 -3.59705 0.00000
21 -3.32798 0.00000 -3.07820 0.00000
22 -2.94573 0.00000 -2.81111 0.00000
23 -2.45214 0.00000 -2.27651 0.00000
24 -1.67441 0.00000 -1.56442 0.00000
25 -1.55838 0.00000 -1.40456 0.00000
26 -1.31984 0.00000 -1.22676 0.00000
27 -0.63612 0.00000 -0.56314 0.00000
28 -0.50993 0.00000 -0.37991 0.00000
29 -0.20343 0.00000 -0.12178 0.00000
30 0.09241 0.00000 0.19479 0.00000
31 0.31180 0.00000 0.38121 0.00000
32 0.36387 0.00000 0.47268 0.00000
33 0.59944 0.00000 0.71758 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.455, 5.431, 3.244): 5.976 -5.449
1 ( 2.148, 3.180, 3.745): 4.907 -4.634
2 ( 4.859, 5.502, 3.112): 4.850 -4.627
3 ( 4.835, 3.023, 4.477): 3.477 -2.936
4 ( 5.174, 3.580, 4.552): 5.103 -4.923
5 ( 5.075, 4.490, 3.740): 5.206 -5.036
6 ( 3.990, 4.684, 3.319): 5.163 -5.026
7 ( 3.249, 2.897, 4.117): 5.196 -5.015
8 ( 2.841, 5.040, 3.001): 6.128 -5.810
9 ( 3.412, 1.950, 4.855): 4.924 -4.584
10 ( 6.069, 4.403, 4.427): 4.945 -4.623
11 ( 5.388, 2.560, 5.165): 4.900 -4.616
12 ( 2.724, 5.806, 2.737): 6.053 -5.607
13 ( 3.076, 3.915, 3.538): 5.157 -5.012
14 ( 4.309, 2.781, 4.703): 5.123 -4.935
15 ( 2.251, 5.280, 2.757): 6.227 -5.687
16 ( 4.530, 4.730, 3.777): 3.467 -2.978
17 ( 3.071, 3.496, 4.070): 3.472 -2.965
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.165, 5.365, 2.921): 6.243 -5.728
1 ( 4.857, 5.520, 3.125): 4.862 -4.642
2 ( 2.133, 3.185, 3.761): 4.927 -4.658
3 ( 5.201, 3.575, 4.515): 5.129 -4.946
4 ( 4.303, 2.751, 4.671): 5.160 -4.975
5 ( 3.212, 2.998, 4.308): 5.137 -4.950
6 ( 3.064, 3.950, 3.597): 5.202 -5.064
7 ( 3.978, 4.711, 3.351): 5.198 -5.061
8 ( 2.791, 4.987, 2.840): 5.641 -5.194
9 ( 6.064, 4.403, 4.431): 4.937 -4.612
10 ( 4.922, 4.650, 4.062): 4.701 -4.457
11 ( 5.407, 2.537, 5.149): 4.916 -4.635
12 ( 2.716, 5.822, 2.748): 6.069 -5.637
13 ( 3.411, 1.958, 4.861): 4.917 -4.577
14 ( 5.134, 4.277, 3.621): 3.970 -3.588
15 ( 2.763, 5.209, 3.333): 5.415 -4.930
16 ( 3.523, 2.833, 4.107): 3.403 -2.906
--------------------------------------------------
Total SIC energy : 11.08084
Stabilizing potential: 0.00000
Center of Charge: [ 4.08126796 4.23435664 3.8159622 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.206466 electrons
Local Magnetic Moments:
0 -0.0975401530007
1 0.379227040049
2 -0.0705820777542
3 0.137528849742
4 0.114594733364
5 0.194525479598
6 0.00185946390721
7 -0.0112872360766
8 0.00132537913001
9 -0.0045264658846
10 -0.00598606641438
11 -0.00241490674278
12 0.363275960083
Forces in eV/Ang:
0 C -0.33531 0.38564 0.27809
1 C 0.06102 -0.15437 0.11714
2 C -0.09841 -0.00395 0.18194
3 C 0.23353 0.01655 0.24051
4 C 0.22583 0.07457 -0.07173
5 C 0.15690 -0.05610 0.06486
6 H 0.17763 0.22119 -0.11862
7 H -0.00540 0.22621 -0.00309
8 H 0.11287 -0.11141 -0.15539
9 H 0.10882 0.06871 0.05112
10 H -0.28387 -0.09693 -0.04189
11 H -0.14086 -0.01576 -0.00538
12 O -0.11655 -0.16236 -0.19996
Positions:
0 C 3.6602 2.5270 4.5605
1 C 4.9713 2.9540 4.7888
2 C 5.4414 4.1694 4.2482
3 C 4.6597 4.9057 3.4373
4 C 3.3132 4.5304 3.3474
5 C 2.8121 3.3186 3.8552
6 H 3.2772 1.6509 5.0484
7 H 5.6295 2.3343 5.3802
8 H 6.3909 4.5523 4.5482
9 H 4.9847 5.8238 2.9794
10 H 1.7812 3.0937 3.7127
11 H 2.8990 6.1929 2.5923
12 O 2.4720 5.3829 2.9126
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | C H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 15:04:20 +0.49 -61.931147 0 14 +1.0000
iter: 2 15:04:31 -0.80 -1.51 -63.163576 0 4 +1.0000
iter: 3 15:04:42 -1.66 -1.47 -63.333672 0 6 +1.0000
iter: 4 15:04:59 -0.75 -1.40 -62.706970 0 8 +1.0000
iter: 5 15:05:10 -1.33 -2.19 -62.844371 0 6 +1.0000
iter: 6 15:05:21 -1.70 -2.23 -62.895558 0 6 +1.0000
iter: 7 15:05:31 -2.27 -1.95 -62.918539 0 4 +1.0000
iter: 8 15:05:48 -2.60 -1.90 -62.934722 0 5 +1.0000
iter: 9 15:06:06 -2.12 -1.85 -62.878458 0 6 +1.0000
iter: 10 15:06:17 -2.00 -2.12 -62.860185 0 6 +1.0000
iter: 11 15:06:28 -2.54 -2.58 -62.870452 0 4 +1.0000
iter: 12 15:06:39 -3.24 -2.65 -62.872100 0 4 +1.0000
iter: 13 15:06:55 -3.57 -2.69 -62.872154 0 4 +1.0000
iter: 14 15:07:06 -3.32 -2.76 -62.872750 0 6 +1.0000
iter: 15 15:07:17 -3.68 -2.91 -62.873429 0 5 +1.0000
iter: 16 15:07:35 -3.43 -2.87 -62.874556 0 5 +1.0000
iter: 17 15:07:45 -3.63 -2.69 -62.875362 0 4 +1.0000
iter: 18 15:08:03 -3.20 -2.59 -62.871910 0 5 +1.0000
iter: 19 15:08:14 -3.57 -2.84 -62.871958 0 4 +1.0000
iter: 20 15:08:25 -3.84 -2.99 -62.872225 0 4 +1.0000
iter: 21 15:08:42 -4.08 -3.11 -62.872759 0 4 +1.0000
iter: 22 15:08:53 -3.46 -2.99 -62.871989 0 5 +1.0000
iter: 23 15:09:04 -3.80 -3.31 -62.872412 0 2 +1.0000
iter: 24 15:09:15 -3.42 -3.27 -62.872525 0 5 +1.0000
iter: 25 15:09:26 -4.25 -3.11 -62.872786 0 4 +1.0000
iter: 26 15:09:43 -4.14 -3.08 -62.872420 0 4 +1.0000
iter: 27 15:09:54 -4.50 -3.24 -62.872463 0 3 +1.0000
iter: 28 15:10:05 -4.65 -3.30 -62.872602 0 4 +1.0000
iter: 29 15:10:43 -5.06 -3.26 -62.872633 0 3 +1.0000
iter: 30 15:11:09 -3.66 -3.22 -62.872461 0 4 +1.0000
iter: 31 15:11:20 -4.09 -3.23 -62.872725 0 3 +1.0000
iter: 32 15:11:31 -3.88 -3.16 -62.872572 0 4 +1.0000
iter: 33 15:11:42 -4.66 -3.22 -62.872576 0 3 +1.0000
iter: 34 15:12:03 -4.60 -3.21 -62.872608 0 4 +1.0000
iter: 35 15:12:14 -3.34 -3.25 -62.873297 0 5 +1.0000
iter: 36 15:12:24 -3.60 -2.90 -62.872331 0 5 +1.0000
iter: 37 15:12:35 -3.77 -3.23 -62.872288 0 4 +1.0000
iter: 38 15:12:46 -4.25 -3.44 -62.872475 0 4 +1.0000
iter: 39 15:12:57 -5.02 -3.45 -62.872482 0 3 +1.0000
iter: 40 15:13:07 -5.49 -3.44 -62.872546 0 2 +1.0000
iter: 41 15:13:18 -5.84 -3.45 -62.872541 0 2 +1.0000
iter: 42 15:13:29 -4.88 -3.46 -62.872556 0 4 +1.0000
iter: 43 15:14:01 -5.39 -3.52 -62.872563 0 2 +1.0000
iter: 44 15:14:23 -5.85 -3.52 -62.872497 0 2 +1.0000
iter: 45 15:14:33 -5.11 -3.54 -62.872468 0 3 +1.0000
iter: 46 15:14:43 -4.90 -3.59 -62.872518 0 3 +1.0000
iter: 47 15:14:54 -5.23 -3.51 -62.872568 0 3 +1.0000
iter: 48 15:15:04 -5.23 -3.43 -62.872596 0 4 +1.0000
iter: 49 15:15:43 -5.25 -3.50 -62.872552 0 3 +1.0000
iter: 50 15:15:54 -4.93 -3.42 -62.872598 0 4 +1.0000
iter: 51 15:16:04 -5.11 -3.46 -62.872577 0 4 +1.0000
iter: 52 15:16:14 -4.54 -3.43 -62.872543 0 4 +1.0000
iter: 53 15:16:25 -4.87 -3.47 -62.872565 0 4 +1.0000
iter: 54 15:16:35 -4.89 -3.37 -62.872511 0 4 +1.0000
iter: 55 15:16:45 -4.58 -3.49 -62.872527 0 4 +1.0000
iter: 56 15:16:55 -5.20 -3.53 -62.872565 0 2 +1.0000
iter: 57 15:16:59 -5.75 -3.46 -62.872609 0 3 +1.0000
iter: 58 15:17:03 -5.88 -3.49 -62.872572 0 3 +1.0000
iter: 59 15:17:13 -6.38 -3.48 -62.872581 0 2 +1.0000
iter: 60 15:17:17 -5.64 -3.49 -62.872551 0 3 +1.0000
iter: 61 15:17:21 -4.70 -3.43 -62.872547 0 4 +1.0000
iter: 62 15:17:31 -5.51 -3.52 -62.872512 0 3 +1.0000
iter: 63 15:17:35 -5.83 -3.53 -62.872550 0 3 +1.0000
iter: 64 15:17:46 -5.95 -3.54 -62.872532 0 3 +1.0000
iter: 65 15:17:49 -6.53 -3.56 -62.872531 0 2 +1.0000
iter: 66 15:18:00 -6.54 -3.56 -62.872549 0 2 +1.0000
iter: 67 15:18:04 -6.52 -3.55 -62.872620 0 2 +1.0000
iter: 68 15:18:08 -6.21 -3.55 -62.872607 0 2 +1.0000
iter: 69 15:18:12 -5.05 -3.56 -62.872516 0 4 +1.0000
iter: 70 15:18:15 -4.82 -3.65 -62.872544 0 4 +1.0000
iter: 71 15:18:26 -5.28 -3.76 -62.872511 0 3 +1.0000
iter: 72 15:18:36 -5.49 -3.76 -62.872493 0 3 +1.0000
iter: 73 15:18:40 -6.12 -3.84 -62.872554 0 2 +1.0000
iter: 74 15:18:44 -5.99 -3.84 -62.872549 0 3 +1.0000
iter: 75 15:18:48 -6.20 -3.87 -62.872528 0 2 +1.0000
iter: 76 15:18:52 -5.29 -3.89 -62.872522 0 4 +1.0000
iter: 77 15:19:02 -5.69 -3.87 -62.872569 0 3 +1.0000
iter: 78 15:19:05 -6.33 -4.16 -62.872504 0 2 +1.0000
iter: 79 15:19:09 -6.79 -4.18 -62.872582 0 1 +1.0000
iter: 80 15:19:13 -7.07 -4.18 -62.872542 0 2 +1.0000
iter: 81 15:19:17 -7.16 -4.19 -62.872540 0 2 +1.0000
iter: 82 15:19:21 -6.11 -4.18 -62.872535 0 3 +1.0000
iter: 83 15:19:25 -6.48 -4.23 -62.872541 0 2 +1.0000
iter: 84 15:19:28 -6.60 -4.31 -62.872550 0 2 +1.0000
iter: 85 15:19:39 -6.48 -4.22 -62.872519 0 2 +1.0000
iter: 86 15:19:43 -6.02 -4.12 -62.872555 0 3 +1.0000
iter: 87 15:19:53 -6.40 -4.06 -62.872536 0 2 +1.0000
iter: 88 15:19:57 -5.38 -4.08 -62.872528 0 3 +1.0000
iter: 89 15:20:01 -6.09 -4.33 -62.872553 0 2 +1.0000
iter: 90 15:20:04 -6.61 -4.44 -62.872540 0 1 +1.0000
iter: 91 15:20:08 -6.66 -4.41 -62.872532 0 2 +1.0000
iter: 92 15:20:12 -7.17 -4.50 -62.872603 0 1 +1.0000
iter: 93 15:20:16 -6.79 -4.52 -62.872539 0 2 +1.0000
iter: 94 15:20:20 -7.14 -4.46 -62.872540 0 2 +1.0000
iter: 95 15:20:23 -7.29 -4.53 -62.872551 0 2 +1.0000
iter: 96 15:20:27 -7.54 -4.52 -62.872525 0 2 +1.0000
------------------------------------
Converged After 96 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.802617
Potential: -83.399071
External: +0.000000
XC: -59.709706
Entropy (-ST): -0.000000
Local: +1.433635
-------------------------
Free Energy: -62.872525
Zero Kelvin: -62.872525
Fermi Level: -11.88244
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.85953 1.00000 -37.30380 1.00000
1 -30.76877 1.00000 -30.53228 1.00000
2 -28.00210 1.00000 -27.80164 1.00000
3 -27.60374 1.00000 -27.32147 1.00000
4 -25.01739 1.00000 -24.81898 1.00000
5 -24.05698 1.00000 -23.84720 1.00000
6 -22.59037 1.00000 -22.42398 1.00000
7 -21.03901 1.00000 -20.85251 1.00000
8 -20.55815 1.00000 -20.40521 1.00000
9 -19.61510 1.00000 -19.06099 1.00000
10 -19.04090 1.00000 -18.95591 1.00000
11 -19.01764 1.00000 -18.93438 1.00000
12 -18.29075 1.00000 -18.18326 1.00000
13 -17.33756 1.00000 -17.13358 1.00000
14 -16.64084 1.00000 -16.56177 1.00000
15 -16.15475 1.00000 -15.81127 1.00000
16 -13.65495 1.00000 -13.81306 1.00000
17 -13.08007 1.00000 -10.68480 0.00000
18 -6.87321 0.00000 -6.48918 0.00000
19 -6.71306 0.00000 -6.25476 0.00000
20 -3.70243 0.00000 -3.62273 0.00000
21 -3.33335 0.00000 -3.08764 0.00000
22 -2.94952 0.00000 -2.81495 0.00000
23 -2.46786 0.00000 -2.28815 0.00000
24 -1.68739 0.00000 -1.58094 0.00000
25 -1.56130 0.00000 -1.40379 0.00000
26 -1.32608 0.00000 -1.23484 0.00000
27 -0.64843 0.00000 -0.57530 0.00000
28 -0.52055 0.00000 -0.39145 0.00000
29 -0.22039 0.00000 -0.13600 0.00000
30 0.08765 0.00000 0.18484 0.00000
31 0.29092 0.00000 0.36504 0.00000
32 0.35515 0.00000 0.46219 0.00000
33 0.59099 0.00000 0.70738 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.450, 5.414, 3.231): 5.973 -5.445
1 ( 2.152, 3.169, 3.741): 4.902 -4.630
2 ( 4.861, 5.500, 3.119): 4.848 -4.625
3 ( 4.834, 3.027, 4.500): 3.470 -2.927
4 ( 5.175, 3.581, 4.564): 5.102 -4.922
5 ( 5.074, 4.487, 3.747): 5.207 -5.038
6 ( 3.992, 4.679, 3.319): 5.162 -5.026
7 ( 3.255, 2.888, 4.117): 5.190 -5.009
8 ( 2.841, 5.027, 2.990): 6.125 -5.807
9 ( 3.414, 1.955, 4.874): 4.926 -4.588
10 ( 6.064, 4.412, 4.437): 4.943 -4.622
11 ( 5.390, 2.569, 5.192): 4.897 -4.612
12 ( 2.719, 5.796, 2.732): 6.045 -5.599
13 ( 3.080, 3.904, 3.531): 5.154 -5.008
14 ( 4.312, 2.780, 4.716): 5.123 -4.935
15 ( 2.251, 5.265, 2.743): 6.227 -5.686
16 ( 4.530, 4.727, 3.782): 3.468 -2.979
17 ( 3.074, 3.489, 4.067): 3.474 -2.967
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.163, 5.348, 2.906): 6.243 -5.728
1 ( 4.858, 5.518, 3.133): 4.860 -4.640
2 ( 2.137, 3.174, 3.758): 4.924 -4.654
3 ( 5.201, 3.578, 4.531): 5.127 -4.943
4 ( 4.306, 2.751, 4.685): 5.158 -4.972
5 ( 3.216, 2.992, 4.307): 5.137 -4.950
6 ( 3.068, 3.939, 3.589): 5.199 -5.061
7 ( 3.979, 4.707, 3.351): 5.198 -5.061
8 ( 2.793, 4.976, 2.830): 5.641 -5.194
9 ( 6.059, 4.412, 4.442): 4.935 -4.611
10 ( 4.920, 4.647, 4.066): 4.720 -4.478
11 ( 5.409, 2.546, 5.177): 4.914 -4.631
12 ( 2.712, 5.812, 2.743): 6.062 -5.630
13 ( 3.414, 1.963, 4.880): 4.920 -4.581
14 ( 5.133, 4.276, 3.630): 3.956 -3.571
15 ( 2.758, 5.194, 3.323): 5.409 -4.923
16 ( 3.530, 2.826, 4.114): 3.399 -2.901
--------------------------------------------------
Total SIC energy : 11.08565
Stabilizing potential: 0.00000
Center of Charge: [ 4.07985265 4.23745874 3.82987895]
Total Magnetic Moment: 1.000000
Spin contamination: 0.206888 electrons
Local Magnetic Moments:
0 -0.0982725049849
1 0.3795464826
2 -0.0702138175797
3 0.136865411576
4 0.114716528928
5 0.195323935672
6 0.00188808241214
7 -0.0114387779011
8 0.00125133207517
9 -0.00452100111228
10 -0.00605707992359
11 -0.00250712106358
12 0.363418529303
Forces in eV/Ang:
0 C -0.34468 0.46488 0.35763
1 C 0.05534 -0.11147 -0.01910
2 C -0.04771 0.01747 0.29361
3 C 0.17321 0.05230 0.17754
4 C 0.16145 0.06136 -0.06301
5 C 0.18622 -0.02028 0.07450
6 H 0.14847 0.14493 -0.15411
7 H -0.07863 0.24707 -0.01671
8 H 0.11143 -0.15600 -0.14369
9 H 0.08938 0.03620 0.05315
10 H -0.21093 -0.11564 -0.04366
11 H -0.18808 -0.13627 0.01267
12 O -0.00190 -0.04828 -0.19755
Positions:
0 C 3.6634 2.5285 4.5782
1 C 4.9737 2.9567 4.8136
2 C 5.4439 4.1708 4.2650
3 C 4.6639 4.9066 3.4508
4 C 3.3205 4.5216 3.3508
5 C 2.8167 3.3091 3.8565
6 H 3.2763 1.6636 5.0779
7 H 5.6333 2.3453 5.4116
8 H 6.3886 4.5655 4.5593
9 H 4.9910 5.8285 2.9982
10 H 1.7814 3.0859 3.7082
11 H 2.8921 6.1847 2.6011
12 O 2.4697 5.3639 2.9072
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | C H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 15:20:52 +0.57 -61.700608 0 14 +1.0000
iter: 2 15:21:03 -0.67 -1.44 -63.270598 0 5 +1.0000
iter: 3 15:21:14 -1.53 -1.40 -63.498028 0 6 +1.0000
iter: 4 15:21:31 -0.66 -1.32 -62.647598 0 8 +1.0000
iter: 5 15:21:42 -1.19 -2.06 -62.842776 0 6 +1.0000
iter: 6 15:21:53 -1.42 -2.09 -62.937591 0 6 +1.0000
iter: 7 15:22:10 -1.92 -1.78 -62.968080 0 4 +1.0000
iter: 8 15:22:20 -2.48 -1.79 -62.956385 0 6 +1.0000
iter: 9 15:22:31 -1.66 -1.83 -62.861453 0 6 +1.0000
iter: 10 15:22:42 -2.31 -2.33 -62.883257 0 4 +1.0000
iter: 11 15:22:53 -2.58 -2.39 -62.883797 0 5 +1.0000
iter: 12 15:23:04 -2.77 -2.39 -62.885515 0 5 +1.0000
iter: 13 15:23:15 -2.72 -2.37 -62.882200 0 6 +1.0000
iter: 14 15:23:26 -2.95 -2.83 -62.884477 0 5 +1.0000
iter: 15 15:23:36 -3.11 -2.71 -62.884825 0 4 +1.0000
iter: 16 15:23:54 -3.26 -2.84 -62.886455 0 5 +1.0000
iter: 17 15:24:05 -3.47 -2.70 -62.886070 0 5 +1.0000
iter: 18 15:24:22 -3.94 -2.73 -62.886403 0 3 +1.0000
iter: 19 15:24:38 -3.44 -2.74 -62.884484 0 5 +1.0000
iter: 20 15:24:49 -3.76 -3.00 -62.884646 0 4 +1.0000
iter: 21 15:25:21 -3.88 -3.12 -62.884760 0 3 +1.0000
iter: 22 15:25:31 -3.96 -3.18 -62.885090 0 5 +1.0000
iter: 23 15:25:42 -4.47 -3.21 -62.885258 0 4 +1.0000
iter: 24 15:26:12 -4.82 -3.17 -62.885318 0 3 +1.0000
iter: 25 15:26:23 -4.53 -3.11 -62.885108 0 4 +1.0000
iter: 26 15:26:33 -4.72 -3.19 -62.885122 0 3 +1.0000
iter: 27 15:26:44 -4.87 -3.22 -62.885197 0 3 +1.0000
iter: 28 15:26:55 -3.46 -3.15 -62.884866 0 5 +1.0000
iter: 29 15:27:06 -4.06 -3.24 -62.885112 0 4 +1.0000
iter: 30 15:27:16 -4.53 -3.32 -62.885134 0 3 +1.0000
iter: 31 15:27:27 -4.33 -3.40 -62.885075 0 4 +1.0000
iter: 32 15:27:38 -4.27 -3.56 -62.885174 0 4 +1.0000
iter: 33 15:27:49 -4.93 -3.45 -62.885103 0 3 +1.0000
iter: 34 15:27:59 -5.34 -3.61 -62.885116 0 3 +1.0000
iter: 35 15:28:10 -5.44 -3.65 -62.885084 0 2 +1.0000
iter: 36 15:28:21 -4.99 -3.66 -62.885156 0 3 +1.0000
iter: 37 15:28:52 -4.74 -3.62 -62.885109 0 4 +1.0000
iter: 38 15:29:03 -4.92 -3.68 -62.885140 0 3 +1.0000
iter: 39 15:29:14 -5.08 -3.77 -62.885146 0 3 +1.0000
iter: 40 15:29:35 -5.77 -4.03 -62.885142 0 2 +1.0000
iter: 41 15:29:39 -5.21 -3.97 -62.885145 0 3 +1.0000
iter: 42 15:29:49 -5.45 -3.73 -62.885180 0 2 +1.0000
iter: 43 15:29:53 -5.47 -3.63 -62.885131 0 3 +1.0000
iter: 44 15:30:04 -5.64 -3.59 -62.885158 0 3 +1.0000
iter: 45 15:30:15 -5.16 -3.64 -62.885082 0 3 +1.0000
iter: 46 15:30:18 -5.53 -3.88 -62.885086 0 2 +1.0000
iter: 47 15:30:29 -5.58 -3.95 -62.885121 0 2 +1.0000
iter: 48 15:30:40 -5.64 -3.96 -62.885139 0 3 +1.0000
iter: 49 15:30:44 -5.58 -4.03 -62.885139 0 3 +1.0000
iter: 50 15:30:54 -5.41 -3.92 -62.885145 0 3 +1.0000
iter: 51 15:31:05 -5.74 -3.72 -62.885136 0 3 +1.0000
iter: 52 15:31:08 -6.26 -3.83 -62.885125 0 2 +1.0000
iter: 53 15:31:12 -5.37 -3.77 -62.885106 0 3 +1.0000
iter: 54 15:31:16 -5.63 -4.02 -62.885112 0 2 +1.0000
iter: 55 15:31:26 -5.94 -4.08 -62.885153 0 1 +1.0000
iter: 56 15:31:37 -6.19 -4.08 -62.885110 0 1 +1.0000
iter: 57 15:31:47 -6.26 -4.04 -62.885138 0 2 +1.0000
iter: 58 15:31:51 -6.22 -3.98 -62.885110 0 2 +1.0000
iter: 59 15:31:55 -6.94 -4.07 -62.885195 0 1 +1.0000
iter: 60 15:31:59 -6.73 -4.06 -62.885109 0 2 +1.0000
iter: 61 15:32:03 -5.79 -4.02 -62.885127 0 3 +1.0000
iter: 62 15:32:07 -5.95 -4.09 -62.885137 0 2 +1.0000
iter: 63 15:32:10 -5.67 -4.02 -62.885145 0 2 +1.0000
iter: 64 15:32:32 -5.18 -3.89 -62.885153 0 3 +1.0000
iter: 65 15:32:42 -5.44 -3.65 -62.885136 0 3 +1.0000
iter: 66 15:32:45 -5.82 -3.62 -62.885133 0 2 +1.0000
iter: 67 15:32:55 -5.41 -3.59 -62.885125 0 3 +1.0000
iter: 68 15:33:06 -6.07 -3.80 -62.885119 0 2 +1.0000
iter: 69 15:33:09 -5.36 -3.80 -62.885113 0 3 +1.0000
iter: 70 15:33:20 -5.74 -3.99 -62.885132 0 3 +1.0000
iter: 71 15:33:24 -6.04 -3.97 -62.885134 0 3 +1.0000
iter: 72 15:33:28 -5.94 -4.18 -62.885120 0 2 +1.0000
iter: 73 15:33:38 -6.03 -4.33 -62.885111 0 1 +1.0000
iter: 74 15:33:42 -6.34 -4.27 -62.885123 0 2 +1.0000
iter: 75 15:33:45 -6.78 -4.37 -62.885134 0 2 +1.0000
iter: 76 15:33:49 -6.57 -4.45 -62.885125 0 2 +1.0000
iter: 77 15:33:53 -6.69 -4.46 -62.885181 0 1 +1.0000
iter: 78 15:33:57 -6.85 -4.35 -62.885107 0 1 +1.0000
iter: 79 15:34:01 -6.95 -4.26 -62.885115 0 2 +1.0000
iter: 80 15:34:05 -7.13 -4.38 -62.885111 0 1 +1.0000
iter: 81 15:34:08 -7.04 -4.45 -62.885141 0 2 +1.0000
iter: 82 15:34:12 -7.44 -4.36 -62.885131 0 1 +1.0000
------------------------------------
Converged After 82 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +77.909619
Potential: -82.725521
External: +0.000000
XC: -59.503917
Entropy (-ST): -0.000000
Local: +1.434688
-------------------------
Free Energy: -62.885131
Zero Kelvin: -62.885131
Fermi Level: -11.88684
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.82409 1.00000 -37.26199 1.00000
1 -30.75562 1.00000 -30.52535 1.00000
2 -27.99897 1.00000 -27.80827 1.00000
3 -27.59417 1.00000 -27.31093 1.00000
4 -24.99059 1.00000 -24.79701 1.00000
5 -24.04860 1.00000 -23.84007 1.00000
6 -22.57863 1.00000 -22.41605 1.00000
7 -21.01873 1.00000 -20.83819 1.00000
8 -20.54112 1.00000 -20.39185 1.00000
9 -19.59687 1.00000 -19.04430 1.00000
10 -19.04315 1.00000 -18.94985 1.00000
11 -19.01510 1.00000 -18.93565 1.00000
12 -18.29437 1.00000 -18.19354 1.00000
13 -17.34764 1.00000 -17.14441 1.00000
14 -16.64242 1.00000 -16.56865 1.00000
15 -16.15091 1.00000 -15.78473 1.00000
16 -13.65727 1.00000 -13.79071 1.00000
17 -13.08443 1.00000 -10.68926 0.00000
18 -6.88557 0.00000 -6.49262 0.00000
19 -6.71888 0.00000 -6.26936 0.00000
20 -3.72967 0.00000 -3.64845 0.00000
21 -3.34181 0.00000 -3.09976 0.00000
22 -2.94931 0.00000 -2.81404 0.00000
23 -2.48878 0.00000 -2.30540 0.00000
24 -1.69636 0.00000 -1.59311 0.00000
25 -1.56437 0.00000 -1.40444 0.00000
26 -1.33553 0.00000 -1.24289 0.00000
27 -0.65852 0.00000 -0.58714 0.00000
28 -0.52686 0.00000 -0.39846 0.00000
29 -0.24957 0.00000 -0.16372 0.00000
30 0.07688 0.00000 0.16806 0.00000
31 0.27843 0.00000 0.35653 0.00000
32 0.34919 0.00000 0.45427 0.00000
33 0.58569 0.00000 0.69988 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.441, 5.394, 3.225): 5.976 -5.449
1 ( 2.156, 3.159, 3.738): 4.892 -4.618
2 ( 4.866, 5.502, 3.136): 4.844 -4.622
3 ( 4.838, 3.029, 4.524): 3.468 -2.924
4 ( 5.178, 3.584, 4.585): 5.096 -4.915
5 ( 5.077, 4.488, 3.763): 5.207 -5.038
6 ( 3.997, 4.677, 3.327): 5.161 -5.025
7 ( 3.259, 2.883, 4.126): 5.187 -5.005
8 ( 2.844, 5.014, 2.989): 6.122 -5.805
9 ( 3.415, 1.962, 4.899): 4.930 -4.593
10 ( 6.064, 4.420, 4.452): 4.947 -4.625
11 ( 5.392, 2.577, 5.221): 4.899 -4.611
12 ( 2.714, 5.783, 2.733): 6.036 -5.592
13 ( 3.088, 3.893, 3.532): 5.152 -5.006
14 ( 4.314, 2.782, 4.736): 5.122 -4.933
15 ( 2.254, 5.244, 2.733): 6.224 -5.685
16 ( 4.532, 4.726, 3.793): 3.466 -2.977
17 ( 3.078, 3.485, 4.071): 3.475 -2.968
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.161, 5.325, 2.898): 6.243 -5.728
1 ( 4.863, 5.521, 3.150): 4.857 -4.637
2 ( 2.141, 3.165, 3.755): 4.913 -4.644
3 ( 5.204, 3.580, 4.551): 5.122 -4.937
4 ( 4.309, 2.754, 4.705): 5.156 -4.970
5 ( 3.220, 2.986, 4.311): 5.142 -4.956
6 ( 3.076, 3.928, 3.589): 5.198 -5.060
7 ( 3.984, 4.705, 3.362): 5.198 -5.062
8 ( 2.798, 4.962, 2.825): 5.625 -5.176
9 ( 6.059, 4.420, 4.457): 4.939 -4.614
10 ( 4.927, 4.645, 4.073): 4.760 -4.524
11 ( 5.411, 2.554, 5.206): 4.915 -4.630
12 ( 2.707, 5.798, 2.745): 6.053 -5.622
13 ( 3.414, 1.970, 4.905): 4.924 -4.586
14 ( 5.134, 4.276, 3.649): 3.909 -3.515
15 ( 2.755, 5.176, 3.320): 5.415 -4.933
16 ( 3.536, 2.823, 4.133): 3.389 -2.888
--------------------------------------------------
Total SIC energy : 11.08982
Stabilizing potential: 0.00000
Center of Charge: [ 4.08124772 4.24041073 3.84897491]
Total Magnetic Moment: 1.000000
Spin contamination: 0.207421 electrons
Local Magnetic Moments:
0 -0.0989650279117
1 0.378790339868
2 -0.0698193529909
3 0.136455163843
4 0.114940632225
5 0.19602863755
6 0.00193934444621
7 -0.0114272610676
8 0.00118651716164
9 -0.00452006303095
10 -0.00615314240003
11 -0.00258068014709
12 0.364124892455
Forces in eV/Ang:
0 C -0.37705 0.51432 0.32462
1 C 0.06001 0.02303 -0.13396
2 C -0.12067 0.02821 0.29846
3 C 0.14330 0.04435 0.17214
4 C -0.00698 0.12046 -0.13215
5 C 0.18134 -0.02200 0.10756
6 H 0.12097 0.03844 -0.14608
7 H -0.10372 0.21328 -0.00378
8 H 0.18244 -0.19200 -0.07893
9 H 0.05214 -0.02210 0.06219
10 H -0.02018 -0.10526 -0.01673
11 H -0.24906 -0.24444 0.02656
12 O 0.25379 0.15146 -0.13535
Positions:
0 C 3.6615 2.5325 4.5920
1 C 4.9774 2.9509 4.8203
2 C 5.4513 4.1658 4.2764
3 C 4.6723 4.9136 3.4743
4 C 3.3293 4.5262 3.3710
5 C 2.8179 3.3127 3.8691
6 H 3.2713 1.6689 5.0848
7 H 5.6370 2.3372 5.4118
8 H 6.4001 4.5554 4.5564
9 H 5.0032 5.8406 3.0343
10 H 1.7797 3.0930 3.7115
11 H 2.8887 6.1881 2.6267
12 O 2.4715 5.3611 2.9243
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | C H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 15:34:51 +0.56 -61.684639 0 14 +1.0000
iter: 2 15:35:02 -0.60 -1.41 -63.379098 0 5 +1.0000
iter: 3 15:35:13 -1.44 -1.37 -63.669757 0 6 +1.0000
iter: 4 15:35:31 -0.54 -1.29 -62.561909 0 8 +1.0000
iter: 5 15:35:42 -1.08 -2.03 -62.834069 0 6 +1.0000
iter: 6 15:35:53 -1.28 -2.05 -62.954902 0 6 +1.0000
iter: 7 15:36:04 -1.80 -1.72 -63.002046 0 5 +1.0000
iter: 8 15:36:22 -2.37 -1.73 -63.004667 0 6 +1.0000
iter: 9 15:36:38 -1.60 -1.74 -62.874832 0 6 +1.0000
iter: 10 15:36:49 -2.07 -2.17 -62.889735 0 5 +1.0000
iter: 11 15:37:00 -2.29 -2.34 -62.892560 0 5 +1.0000
iter: 12 15:37:11 -2.47 -2.34 -62.897335 0 5 +1.0000
iter: 13 15:37:22 -2.40 -2.25 -62.891360 0 5 +1.0000
iter: 14 15:37:33 -3.04 -2.64 -62.894831 0 4 +1.0000
iter: 15 15:37:44 -2.83 -2.65 -62.895798 0 5 +1.0000
iter: 16 15:37:54 -3.19 -2.55 -62.896805 0 5 +1.0000
iter: 17 15:38:05 -3.44 -2.54 -62.896609 0 4 +1.0000
iter: 18 15:38:23 -2.64 -2.58 -62.898362 0 6 +1.0000
iter: 19 15:38:34 -3.04 -2.49 -62.900554 0 5 +1.0000
iter: 20 15:38:45 -3.22 -2.46 -62.902154 0 3 +1.0000
iter: 21 15:38:55 -3.45 -2.39 -62.903264 0 4 +1.0000
iter: 22 15:39:06 -3.59 -2.38 -62.900912 0 4 +1.0000
iter: 23 15:39:31 -3.79 -2.42 -62.899082 0 5 +1.0000
iter: 24 15:40:03 -3.99 -2.47 -62.898260 0 4 +1.0000
iter: 25 15:40:19 -2.81 -2.51 -62.891248 0 6 +1.0000
iter: 26 15:40:30 -2.96 -2.74 -62.892794 0 4 +1.0000
iter: 27 15:40:41 -3.11 -2.78 -62.894815 0 6 +1.0000
iter: 28 15:40:52 -3.60 -2.75 -62.895403 0 5 +1.0000
iter: 29 15:41:16 -3.67 -2.76 -62.895159 0 4 +1.0000
iter: 30 15:41:27 -3.81 -2.78 -62.895393 0 4 +1.0000
iter: 31 15:41:45 -2.98 -2.81 -62.896010 0 5 +1.0000
iter: 32 15:41:56 -3.49 -2.78 -62.897133 0 3 +1.0000
iter: 33 15:42:07 -3.16 -2.71 -62.899465 0 5 +1.0000
iter: 34 15:42:17 -3.33 -2.54 -62.899944 0 4 +1.0000
iter: 35 15:42:35 -3.65 -2.45 -62.898056 0 4 +1.0000
iter: 36 15:42:46 -3.69 -2.51 -62.896798 0 4 +1.0000
iter: 37 15:42:57 -3.25 -2.60 -62.894185 0 5 +1.0000
iter: 38 15:43:08 -3.57 -2.80 -62.895036 0 4 +1.0000
iter: 39 15:43:25 -3.21 -2.88 -62.897153 0 5 +1.0000
iter: 40 15:43:36 -4.08 -2.65 -62.896518 0 4 +1.0000
iter: 41 15:43:47 -3.94 -2.70 -62.895469 0 4 +1.0000
iter: 42 15:43:58 -3.44 -2.81 -62.894543 0 5 +1.0000
iter: 43 15:44:09 -3.67 -2.96 -62.895906 0 5 +1.0000
iter: 44 15:44:19 -4.08 -2.87 -62.896337 0 4 +1.0000
iter: 45 15:44:30 -3.32 -2.79 -62.894535 0 5 +1.0000
iter: 46 15:44:41 -3.47 -3.05 -62.894843 0 4 +1.0000
iter: 47 15:44:52 -3.37 -3.05 -62.895375 0 5 +1.0000
iter: 48 15:45:03 -3.86 -2.97 -62.895204 0 4 +1.0000
iter: 49 15:45:13 -3.11 -3.07 -62.895321 0 5 +1.0000
iter: 50 15:45:24 -3.14 -2.95 -62.895106 0 5 +1.0000
iter: 51 15:45:35 -3.98 -3.24 -62.895550 0 3 +1.0000
iter: 52 15:45:46 -4.17 -3.21 -62.895355 0 4 +1.0000
iter: 53 15:46:07 -3.58 -3.39 -62.895446 0 4 +1.0000
iter: 54 15:46:18 -3.57 -3.19 -62.895279 0 5 +1.0000
iter: 55 15:46:29 -4.38 -3.64 -62.895481 0 3 +1.0000
iter: 56 15:46:40 -5.04 -3.52 -62.895479 0 3 +1.0000
iter: 57 15:47:01 -5.39 -3.59 -62.895531 0 2 +1.0000
iter: 58 15:47:32 -5.50 -3.63 -62.895515 0 2 +1.0000
iter: 59 15:48:02 -5.13 -3.63 -62.895460 0 3 +1.0000
iter: 60 15:48:18 -4.70 -3.55 -62.895476 0 4 +1.0000
iter: 61 15:48:48 -5.04 -3.65 -62.895485 0 3 +1.0000
iter: 62 15:48:58 -4.67 -3.67 -62.895462 0 4 +1.0000
iter: 63 15:49:09 -5.62 -3.62 -62.895510 0 3 +1.0000
iter: 64 15:49:13 -6.29 -3.66 -62.895448 0 1 +1.0000
iter: 65 15:49:23 -4.85 -3.64 -62.895523 0 3 +1.0000
iter: 66 15:49:34 -5.30 -3.77 -62.895487 0 3 +1.0000
iter: 67 15:50:03 -5.48 -3.84 -62.895498 0 2 +1.0000
iter: 68 15:50:32 -5.42 -3.70 -62.895526 0 3 +1.0000
iter: 69 15:50:52 -5.78 -3.67 -62.895493 0 3 +1.0000
iter: 70 15:51:12 -6.22 -3.69 -62.895491 0 2 +1.0000
iter: 71 15:51:22 -6.23 -3.67 -62.895520 0 2 +1.0000
iter: 72 15:51:26 -4.99 -3.71 -62.895426 0 3 +1.0000
iter: 73 15:51:36 -5.42 -3.85 -62.895486 0 2 +1.0000
iter: 74 15:51:40 -5.05 -3.86 -62.895541 0 3 +1.0000
iter: 75 15:51:51 -5.89 -3.85 -62.895465 0 3 +1.0000
iter: 76 15:51:55 -5.44 -3.93 -62.895457 0 3 +1.0000
iter: 77 15:52:05 -6.10 -3.96 -62.895531 0 2 +1.0000
iter: 78 15:52:09 -6.30 -3.99 -62.895525 0 2 +1.0000
iter: 79 15:52:12 -6.58 -4.03 -62.895483 0 2 +1.0000
iter: 80 15:52:16 -5.94 -4.02 -62.895505 0 3 +1.0000
iter: 81 15:52:20 -6.45 -3.99 -62.895455 0 1 +1.0000
iter: 82 15:52:30 -6.52 -3.97 -62.895454 0 2 +1.0000
iter: 83 15:52:34 -6.95 -4.02 -62.895512 0 2 +1.0000
iter: 84 15:52:38 -6.44 -4.00 -62.895496 0 3 +1.0000
iter: 85 15:52:41 -6.48 -4.01 -62.895450 0 2 +1.0000
iter: 86 15:52:45 -5.18 -4.09 -62.895451 0 3 +1.0000
iter: 87 15:52:56 -5.41 -4.04 -62.895526 0 3 +1.0000
iter: 88 15:53:00 -5.03 -4.24 -62.895527 0 3 +1.0000
iter: 89 15:53:11 -5.35 -3.81 -62.895455 0 3 +1.0000
iter: 90 15:53:14 -5.98 -4.06 -62.895480 0 3 +1.0000
iter: 91 15:53:24 -6.57 -4.19 -62.895537 0 1 +1.0000
iter: 92 15:53:28 -6.11 -4.24 -62.895506 0 3 +1.0000
iter: 93 15:53:32 -6.39 -4.07 -62.895502 0 2 +1.0000
iter: 94 15:53:36 -6.26 -4.00 -62.895439 0 2 +1.0000
iter: 95 15:53:40 -6.21 -4.11 -62.895454 0 2 +1.0000
iter: 96 15:53:43 -6.31 -4.24 -62.895466 0 2 +1.0000
iter: 97 15:53:54 -6.06 -4.25 -62.895545 0 2 +1.0000
iter: 98 15:53:58 -5.42 -4.23 -62.895462 0 3 +1.0000
iter: 99 15:54:02 -6.09 -4.10 -62.895537 0 2 +1.0000
iter: 100 15:54:12 -5.51 -4.11 -62.895516 0 3 +1.0000
iter: 101 15:54:16 -6.15 -4.46 -62.895523 0 1 +1.0000
iter: 102 15:54:26 -6.28 -4.29 -62.895516 0 2 +1.0000
iter: 103 15:54:36 -6.55 -4.15 -62.895479 0 1 +1.0000
iter: 104 15:54:40 -7.02 -4.08 -62.895449 0 1 +1.0000
iter: 105 15:54:44 -7.10 -4.09 -62.895473 0 2 +1.0000
iter: 106 15:54:48 -6.73 -4.14 -62.895463 0 2 +1.0000
iter: 107 15:54:52 -7.17 -4.22 -62.895565 0 1 +1.0000
iter: 108 15:54:55 -6.07 -4.23 -62.895426 0 2 +1.0000
iter: 109 15:54:59 -6.70 -4.32 -62.895496 0 2 +1.0000
iter: 110 15:55:03 -7.09 -4.34 -62.895505 0 1 +1.0000
iter: 111 15:55:07 -6.68 -4.36 -62.895535 0 2 +1.0000
iter: 112 15:55:10 -7.02 -4.52 -62.895578 0 1 +1.0000
iter: 113 15:55:14 -7.11 -4.43 -62.895470 0 2 +1.0000
iter: 114 15:55:18 -7.72 -4.52 -62.895546 0 1 +1.0000
------------------------------------
Converged After 114 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.062428
Potential: -82.851952
External: +0.000000
XC: -59.538759
Entropy (-ST): -0.000000
Local: +1.432738
-------------------------
Free Energy: -62.895546
Zero Kelvin: -62.895546
Fermi Level: -11.88120
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.80836 1.00000 -37.24376 1.00000
1 -30.75649 1.00000 -30.52671 1.00000
2 -28.01567 1.00000 -27.82813 1.00000
3 -27.58165 1.00000 -27.29612 1.00000
4 -24.98472 1.00000 -24.78962 1.00000
5 -24.04200 1.00000 -23.83435 1.00000
6 -22.57654 1.00000 -22.41715 1.00000
7 -21.00669 1.00000 -20.83113 1.00000
8 -20.53278 1.00000 -20.38515 1.00000
9 -19.58650 1.00000 -19.03362 1.00000
10 -19.05699 1.00000 -18.96438 1.00000
11 -19.01258 1.00000 -18.93558 1.00000
12 -18.29603 1.00000 -18.19690 1.00000
13 -17.35060 1.00000 -17.15035 1.00000
14 -16.64362 1.00000 -16.57389 1.00000
15 -16.15429 1.00000 -15.77087 1.00000
16 -13.66144 1.00000 -13.79023 1.00000
17 -13.07980 1.00000 -10.68261 0.00000
18 -6.89045 0.00000 -6.47730 0.00000
19 -6.70406 0.00000 -6.27403 0.00000
20 -3.72425 0.00000 -3.64307 0.00000
21 -3.32326 0.00000 -3.08389 0.00000
22 -2.93859 0.00000 -2.80169 0.00000
23 -2.49875 0.00000 -2.31316 0.00000
24 -1.68839 0.00000 -1.58540 0.00000
25 -1.56475 0.00000 -1.40279 0.00000
26 -1.33980 0.00000 -1.24337 0.00000
27 -0.64473 0.00000 -0.57510 0.00000
28 -0.51733 0.00000 -0.38898 0.00000
29 -0.25859 0.00000 -0.17308 0.00000
30 0.06903 0.00000 0.15699 0.00000
31 0.28421 0.00000 0.36864 0.00000
32 0.35716 0.00000 0.45809 0.00000
33 0.59272 0.00000 0.70433 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.442, 5.391, 3.242): 5.976 -5.450
1 ( 2.157, 3.165, 3.745): 4.884 -4.611
2 ( 4.877, 5.512, 3.167): 4.844 -4.621
3 ( 4.848, 3.029, 4.529): 3.472 -2.928
4 ( 5.183, 3.579, 4.595): 5.095 -4.912
5 ( 5.081, 4.493, 3.787): 5.219 -5.050
6 ( 4.004, 4.686, 3.352): 5.163 -5.028
7 ( 3.258, 2.886, 4.140): 5.191 -5.009
8 ( 2.849, 5.014, 3.008): 6.121 -5.806
9 ( 3.411, 1.966, 4.909): 4.937 -4.601
10 ( 6.074, 4.410, 4.455): 4.953 -4.628
11 ( 5.396, 2.569, 5.224): 4.904 -4.614
12 ( 2.713, 5.783, 2.752): 6.035 -5.592
13 ( 3.095, 3.897, 3.548): 5.151 -5.006
14 ( 4.316, 2.781, 4.747): 5.119 -4.929
15 ( 2.257, 5.240, 2.750): 6.222 -5.684
16 ( 4.538, 4.726, 3.803): 3.455 -2.963
17 ( 3.081, 3.484, 4.089): 3.474 -2.968
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.163, 5.321, 2.917): 6.243 -5.730
1 ( 4.874, 5.531, 3.181): 4.856 -4.636
2 ( 2.141, 3.171, 3.763): 4.906 -4.636
3 ( 5.209, 3.575, 4.561): 5.121 -4.935
4 ( 4.309, 2.754, 4.717): 5.152 -4.965
5 ( 3.218, 2.991, 4.328): 5.141 -4.955
6 ( 3.083, 3.932, 3.606): 5.197 -5.060
7 ( 3.990, 4.714, 3.388): 5.197 -5.063
8 ( 2.801, 4.964, 2.838): 5.595 -5.139
9 ( 6.068, 4.411, 4.461): 4.945 -4.617
10 ( 4.942, 4.642, 4.082): 4.809 -4.579
11 ( 5.414, 2.546, 5.208): 4.920 -4.634
12 ( 2.705, 5.799, 2.766): 6.051 -5.622
13 ( 3.411, 1.974, 4.915): 4.931 -4.594
14 ( 5.135, 4.277, 3.668): 3.858 -3.456
15 ( 2.760, 5.172, 3.337): 5.444 -4.971
16 ( 3.535, 2.825, 4.142): 3.396 -2.897
--------------------------------------------------
Total SIC energy : 11.08713
Stabilizing potential: 0.00000
Center of Charge: [ 4.08745215 4.2458837 3.86584738]
Total Magnetic Moment: 1.000000
Spin contamination: 0.207393 electrons
Local Magnetic Moments:
0 -0.099170980337
1 0.379875741355
2 -0.0696544025768
3 0.136989377532
4 0.114626855351
5 0.194585623539
6 0.00194157466218
7 -0.0113361618866
8 0.00119667219852
9 -0.00457194639289
10 -0.00618618088871
11 -0.0026900230745
12 0.364393850519
Forces in eV/Ang:
0 C -0.29768 0.50480 0.28894
1 C -0.00810 0.11059 -0.15626
2 C -0.14002 -0.02218 0.27045
3 C 0.00816 0.05337 0.15278
4 C -0.15866 0.14288 -0.17751
5 C 0.17427 0.02499 0.07311
6 H 0.09435 -0.06357 -0.06712
7 H -0.07443 0.15868 0.03494
8 H 0.24652 -0.19816 -0.00920
9 H 0.02260 -0.04990 0.05664
10 H 0.10861 -0.07563 0.01284
11 H -0.26922 -0.26061 0.01618
12 O 0.33421 0.19012 -0.14181
Positions:
0 C 3.6607 2.5422 4.6233
1 C 4.9827 2.9545 4.8449
2 C 5.4582 4.1685 4.3015
3 C 4.6798 4.9184 3.4998
4 C 3.3389 4.5226 3.3860
5 C 2.8215 3.3093 3.8814
6 H 3.2699 1.6790 5.1176
7 H 5.6424 2.3456 5.4380
8 H 6.4116 4.5601 4.5680
9 H 5.0156 5.8499 3.0712
10 H 1.7822 3.0877 3.7041
11 H 2.8809 6.1802 2.6443
12 O 2.4729 5.3478 2.9352
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | C H |
| |H HOC CH |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 15:55:50 +0.72 -61.053109 0 14 +1.0000
iter: 2 15:56:01 -0.43 -1.29 -63.672015 0 5 +1.0000
iter: 3 15:56:12 -1.28 -1.24 -64.109896 0 6 +1.0000
iter: 4 15:56:30 -0.36 -1.17 -62.356724 0 9 +1.0000
iter: 5 15:56:41 -0.92 -1.92 -62.820594 0 6 +1.0000
iter: 6 15:56:52 -1.07 -1.94 -63.025455 0 7 +1.0000
iter: 7 15:57:03 -1.55 -1.59 -63.107872 0 4 +1.0000
iter: 8 15:57:21 -2.14 -1.59 -63.079690 0 6 +1.0000
iter: 9 15:57:32 -1.35 -1.63 -62.862842 0 7 +1.0000
iter: 10 15:57:43 -1.85 -2.13 -62.901484 0 5 +1.0000
iter: 11 15:57:54 -2.13 -2.26 -62.909982 0 5 +1.0000
iter: 12 15:58:10 -2.38 -2.22 -62.918981 0 5 +1.0000
iter: 13 15:58:21 -2.18 -2.11 -62.902779 0 6 +1.0000
iter: 14 15:58:32 -2.50 -2.62 -62.908680 0 5 +1.0000
iter: 15 15:58:43 -2.36 -2.60 -62.917239 0 6 +1.0000
iter: 16 15:58:54 -2.72 -2.28 -62.920670 0 5 +1.0000
iter: 17 15:59:12 -3.08 -2.24 -62.918759 0 5 +1.0000
iter: 18 15:59:23 -2.28 -2.33 -62.908879 0 6 +1.0000
iter: 19 15:59:34 -2.99 -2.42 -62.912905 0 5 +1.0000
iter: 20 15:59:44 -3.58 -2.56 -62.912267 0 4 +1.0000
iter: 21 16:00:16 -2.81 -2.65 -62.909623 0 5 +1.0000
iter: 22 16:00:27 -3.16 -2.76 -62.911788 0 4 +1.0000
iter: 23 16:00:38 -2.83 -2.68 -62.911940 0 5 +1.0000
iter: 24 16:00:49 -3.18 -2.60 -62.911628 0 5 +1.0000
iter: 25 16:00:59 -3.50 -2.73 -62.911958 0 4 +1.0000
iter: 26 16:01:10 -3.22 -2.84 -62.913269 0 5 +1.0000
iter: 27 16:01:21 -2.92 -2.72 -62.910351 0 5 +1.0000
iter: 28 16:01:32 -3.44 -3.13 -62.911317 0 4 +1.0000
iter: 29 16:01:43 -3.92 -3.11 -62.911589 0 3 +1.0000
iter: 30 16:02:00 -3.59 -3.13 -62.911476 0 4 +1.0000
iter: 31 16:02:11 -3.93 -3.21 -62.911802 0 3 +1.0000
iter: 32 16:02:41 -4.33 -3.08 -62.911713 0 3 +1.0000
iter: 33 16:02:51 -4.74 -3.09 -62.911692 0 3 +1.0000
iter: 34 16:03:02 -3.91 -3.08 -62.911380 0 4 +1.0000
iter: 35 16:03:13 -4.05 -3.20 -62.911520 0 4 +1.0000
iter: 36 16:03:24 -3.92 -3.17 -62.911587 0 4 +1.0000
iter: 37 16:03:35 -4.22 -3.22 -62.911503 0 4 +1.0000
iter: 38 16:03:45 -4.89 -3.26 -62.911593 0 3 +1.0000
iter: 39 16:04:17 -3.37 -3.30 -62.911830 0 5 +1.0000
iter: 40 16:04:28 -4.10 -2.95 -62.911848 0 4 +1.0000
iter: 41 16:04:57 -3.57 -3.01 -62.911182 0 4 +1.0000
iter: 42 16:05:08 -3.93 -3.26 -62.911729 0 4 +1.0000
iter: 43 16:05:19 -4.89 -3.15 -62.911669 0 4 +1.0000
iter: 44 16:05:42 -4.42 -3.19 -62.911473 0 4 +1.0000
iter: 45 16:05:53 -4.46 -3.31 -62.911504 0 4 +1.0000
iter: 46 16:06:03 -4.74 -3.32 -62.911545 0 3 +1.0000
iter: 47 16:06:14 -4.99 -3.34 -62.911576 0 3 +1.0000
iter: 48 16:06:25 -4.68 -3.35 -62.911629 0 3 +1.0000
iter: 49 16:06:45 -5.50 -3.38 -62.911560 0 3 +1.0000
iter: 50 16:06:48 -5.06 -3.39 -62.911529 0 3 +1.0000
iter: 51 16:06:59 -3.89 -3.41 -62.911688 0 4 +1.0000
iter: 52 16:07:10 -4.52 -3.21 -62.911564 0 4 +1.0000
iter: 53 16:07:21 -4.11 -3.47 -62.911476 0 4 +1.0000
iter: 54 16:07:32 -4.32 -3.80 -62.911607 0 3 +1.0000
iter: 55 16:07:42 -4.65 -3.45 -62.911589 0 3 +1.0000
iter: 56 16:07:53 -4.97 -3.48 -62.911645 0 3 +1.0000
iter: 57 16:08:04 -4.88 -3.38 -62.911700 0 3 +1.0000
iter: 58 16:08:15 -5.07 -3.27 -62.911668 0 3 +1.0000
iter: 59 16:08:32 -4.65 -3.30 -62.911525 0 4 +1.0000
iter: 60 16:08:43 -5.06 -3.57 -62.911535 0 2 +1.0000
iter: 61 16:08:54 -5.26 -3.66 -62.911559 0 2 +1.0000
iter: 62 16:09:05 -4.84 -3.79 -62.911567 0 3 +1.0000
iter: 63 16:09:26 -5.06 -3.77 -62.911555 0 3 +1.0000
iter: 64 16:09:29 -5.75 -3.93 -62.911510 0 1 +1.0000
iter: 65 16:09:33 -5.96 -3.91 -62.911553 0 2 +1.0000
iter: 66 16:09:44 -5.70 -3.84 -62.911561 0 3 +1.0000
iter: 67 16:09:54 -6.02 -3.93 -62.911558 0 2 +1.0000
iter: 68 16:09:58 -6.08 -3.95 -62.911533 0 2 +1.0000
iter: 69 16:10:02 -6.22 -3.96 -62.911543 0 3 +1.0000
iter: 70 16:10:06 -6.49 -4.12 -62.911554 0 3 +1.0000
iter: 71 16:10:09 -6.18 -4.32 -62.911561 0 2 +1.0000
iter: 72 16:10:13 -5.77 -4.22 -62.911573 0 3 +1.0000
iter: 73 16:10:17 -6.45 -4.56 -62.911564 0 2 +1.0000
iter: 74 16:10:27 -6.36 -4.57 -62.911573 0 2 +1.0000
iter: 75 16:10:37 -6.37 -4.32 -62.911609 0 1 +1.0000
iter: 76 16:10:41 -6.52 -4.13 -62.911626 0 1 +1.0000
iter: 77 16:10:45 -6.29 -4.04 -62.911558 0 2 +1.0000
iter: 78 16:10:49 -6.21 -4.27 -62.911564 0 2 +1.0000
iter: 79 16:10:52 -6.26 -4.50 -62.911560 0 2 +1.0000
iter: 80 16:10:56 -6.42 -4.56 -62.911591 0 1 +1.0000
iter: 81 16:11:00 -6.89 -4.44 -62.911581 0 1 +1.0000
iter: 82 16:11:04 -6.77 -4.46 -62.911573 0 2 +1.0000
iter: 83 16:11:08 -7.13 -4.71 -62.911573 0 1 +1.0000
iter: 84 16:11:11 -6.62 -4.77 -62.911563 0 2 +1.0000
iter: 85 16:11:15 -7.44 -4.56 -62.911582 0 1 +1.0000
------------------------------------
Converged After 85 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +77.476220
Potential: -82.403283
External: +0.000000
XC: -59.415684
Entropy (-ST): -0.000000
Local: +1.431164
-------------------------
Free Energy: -62.911582
Zero Kelvin: -62.911582
Fermi Level: -11.87449
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.80836 1.00000 -37.24196 1.00000
1 -30.74138 1.00000 -30.51321 1.00000
2 -28.01681 1.00000 -27.83165 1.00000
3 -27.56727 1.00000 -27.28261 1.00000
4 -24.98507 1.00000 -24.78811 1.00000
5 -24.02737 1.00000 -23.82210 1.00000
6 -22.56723 1.00000 -22.41006 1.00000
7 -20.98612 1.00000 -20.81625 1.00000
8 -20.52163 1.00000 -20.37585 1.00000
9 -19.58136 1.00000 -19.01461 1.00000
10 -19.05220 1.00000 -18.97266 1.00000
11 -18.99686 1.00000 -18.92122 1.00000
12 -18.29643 1.00000 -18.19985 1.00000
13 -17.34952 1.00000 -17.14867 1.00000
14 -16.63559 1.00000 -16.57272 1.00000
15 -16.15295 1.00000 -15.75226 1.00000
16 -13.65896 1.00000 -13.78088 1.00000
17 -13.07526 1.00000 -10.67372 0.00000
18 -6.90236 0.00000 -6.46992 0.00000
19 -6.69618 0.00000 -6.28499 0.00000
20 -3.72026 0.00000 -3.63717 0.00000
21 -3.33381 0.00000 -3.09762 0.00000
22 -2.91556 0.00000 -2.77885 0.00000
23 -2.50922 0.00000 -2.32136 0.00000
24 -1.68812 0.00000 -1.58812 0.00000
25 -1.56776 0.00000 -1.40324 0.00000
26 -1.34534 0.00000 -1.24346 0.00000
27 -0.64097 0.00000 -0.57433 0.00000
28 -0.51152 0.00000 -0.38502 0.00000
29 -0.28149 0.00000 -0.19519 0.00000
30 0.05919 0.00000 0.14087 0.00000
31 0.27030 0.00000 0.35969 0.00000
32 0.36837 0.00000 0.46549 0.00000
33 0.59306 0.00000 0.70405 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.439, 5.378, 3.252): 5.980 -5.455
1 ( 2.161, 3.160, 3.747): 4.874 -4.601
2 ( 4.886, 5.519, 3.198): 4.843 -4.620
3 ( 4.863, 3.038, 4.550): 3.477 -2.933
4 ( 5.189, 3.584, 4.623): 5.093 -4.908
5 ( 5.086, 4.499, 3.817): 5.224 -5.056
6 ( 4.012, 4.689, 3.373): 5.160 -5.026
7 ( 3.260, 2.887, 4.162): 5.190 -5.008
8 ( 2.855, 5.007, 3.022): 6.123 -5.810
9 ( 3.410, 1.977, 4.943): 4.936 -4.601
10 ( 6.083, 4.413, 4.473): 4.951 -4.622
11 ( 5.401, 2.575, 5.249): 4.908 -4.616
12 ( 2.711, 5.773, 2.766): 6.037 -5.597
13 ( 3.105, 3.892, 3.561): 5.149 -5.005
14 ( 4.318, 2.788, 4.775): 5.112 -4.921
15 ( 2.263, 5.224, 2.759): 6.220 -5.684
16 ( 4.539, 4.727, 3.816): 3.448 -2.953
17 ( 3.084, 3.478, 4.112): 3.474 -2.970
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.165, 5.305, 2.929): 6.243 -5.733
1 ( 4.883, 5.538, 3.213): 4.855 -4.635
2 ( 2.145, 3.166, 3.763): 4.896 -4.626
3 ( 5.216, 3.579, 4.586): 5.122 -4.935
4 ( 4.310, 2.762, 4.747): 5.145 -4.957
5 ( 3.216, 2.997, 4.353): 5.135 -4.947
6 ( 3.092, 3.927, 3.618): 5.195 -5.058
7 ( 3.998, 4.717, 3.410): 5.194 -5.061
8 ( 2.806, 4.958, 2.845): 5.566 -5.104
9 ( 6.077, 4.415, 4.480): 4.942 -4.610
10 ( 4.953, 4.642, 4.101): 4.843 -4.617
11 ( 5.419, 2.551, 5.233): 4.924 -4.636
12 ( 2.702, 5.791, 2.782): 6.055 -5.631
13 ( 3.409, 1.985, 4.949): 4.929 -4.592
14 ( 5.139, 4.279, 3.698): 3.816 -3.407
15 ( 2.764, 5.157, 3.347): 5.472 -5.008
16 ( 3.536, 2.826, 4.162): 3.405 -2.908
--------------------------------------------------
Total SIC energy : 11.08249
Stabilizing potential: 0.00000
Center of Charge: [ 4.09501778 4.24980087 3.88892807]
Total Magnetic Moment: 1.000000
Spin contamination: 0.208049 electrons
Local Magnetic Moments:
0 -0.099046140171
1 0.381540043554
2 -0.069999544344
3 0.138988648995
4 0.115017834241
5 0.19202366805
6 0.0019841149482
7 -0.0112111497724
8 0.00128309292288
9 -0.00465835540317
10 -0.00614313113016
11 -0.00261551495871
12 0.362836433068
Forces in eV/Ang:
0 C -0.23822 0.39149 0.20432
1 C -0.12035 0.19313 -0.15838
2 C -0.11964 -0.01009 0.21763
3 C -0.05077 0.03730 0.14527
4 C -0.24075 0.13923 -0.17718
5 C 0.21768 0.03564 0.06166
6 H 0.09847 -0.04560 -0.03520
7 H -0.06202 0.08362 0.05538
8 H 0.18114 -0.24792 0.03435
9 H -0.02641 -0.09322 0.02840
10 H 0.27517 -0.05666 0.07071
11 H -0.24114 -0.21169 -0.00901
12 O 0.38954 0.17120 -0.13443
Positions:
0 C 3.6602 2.5521 4.6551
1 C 4.9860 2.9639 4.8722
2 C 5.4605 4.1764 4.3272
3 C 4.6828 4.9192 3.5173
4 C 3.3453 4.5140 3.3912
5 C 2.8270 3.3018 3.8892
6 H 3.2719 1.6900 5.1554
7 H 5.6456 2.3628 5.4740
8 H 6.4155 4.5729 4.5869
9 H 5.0215 5.8520 3.0931
10 H 1.7891 3.0748 3.6929
11 H 2.8727 6.1673 2.6481
12 O 2.4746 5.3319 2.9373
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | H C H |
| |H COC C |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 16:11:40 +0.67 -61.215477 0 14 +1.0000
iter: 2 16:11:51 -0.49 -1.32 -63.582016 0 5 +1.0000
iter: 3 16:12:02 -1.35 -1.28 -63.960747 0 6 +1.0000
iter: 4 16:12:13 -0.41 -1.20 -62.439110 0 8 +1.0000
iter: 5 16:12:24 -1.01 -2.01 -62.865395 0 6 +1.0000
iter: 6 16:12:35 -1.21 -1.96 -63.028972 0 6 +1.0000
iter: 7 16:12:46 -1.71 -1.64 -63.041360 0 5 +1.0000
iter: 8 16:13:03 -2.24 -1.71 -63.011499 0 6 +1.0000
iter: 9 16:13:14 -1.86 -1.78 -62.925473 0 6 +1.0000
iter: 10 16:13:24 -2.17 -2.09 -62.925293 0 5 +1.0000
iter: 11 16:13:35 -1.79 -2.30 -62.919169 0 6 +1.0000
iter: 12 16:13:46 -2.17 -2.16 -62.921059 0 6 +1.0000
iter: 13 16:13:57 -2.52 -2.60 -62.924056 0 6 +1.0000
iter: 14 16:14:08 -2.87 -2.66 -62.925937 0 5 +1.0000
iter: 15 16:14:26 -2.75 -2.67 -62.930150 0 5 +1.0000
iter: 16 16:14:36 -2.98 -2.46 -62.932473 0 4 +1.0000
iter: 17 16:14:47 -3.11 -2.38 -62.935348 0 5 +1.0000
iter: 18 16:14:58 -2.93 -2.31 -62.927999 0 5 +1.0000
iter: 19 16:15:23 -3.61 -2.47 -62.930658 0 4 +1.0000
iter: 20 16:15:34 -3.24 -2.44 -62.931127 0 5 +1.0000
iter: 21 16:15:51 -2.59 -2.40 -62.921861 0 6 +1.0000
iter: 22 16:16:02 -2.67 -2.56 -62.923404 0 5 +1.0000
iter: 23 16:16:13 -3.06 -2.76 -62.925753 0 5 +1.0000
iter: 24 16:16:24 -3.22 -2.71 -62.925491 0 5 +1.0000
iter: 25 16:16:35 -3.86 -2.97 -62.926291 0 4 +1.0000
iter: 26 16:16:45 -4.20 -2.89 -62.926248 0 4 +1.0000
iter: 27 16:16:56 -4.30 -2.96 -62.926427 0 4 +1.0000
iter: 28 16:17:07 -4.38 -2.93 -62.926360 0 4 +1.0000
iter: 29 16:17:18 -4.79 -3.01 -62.926415 0 2 +1.0000
iter: 30 16:17:41 -3.60 -3.04 -62.926442 0 4 +1.0000
iter: 31 16:17:52 -4.11 -2.92 -62.926325 0 5 +1.0000
iter: 32 16:18:20 -4.13 -3.17 -62.926242 0 4 +1.0000
iter: 33 16:18:31 -4.59 -3.46 -62.926323 0 3 +1.0000
iter: 34 16:18:42 -4.98 -3.48 -62.926331 0 3 +1.0000
iter: 35 16:18:52 -5.20 -3.41 -62.926349 0 3 +1.0000
iter: 36 16:19:38 -5.44 -3.42 -62.926339 0 3 +1.0000
iter: 37 16:19:55 -5.05 -3.39 -62.926416 0 3 +1.0000
iter: 38 16:20:15 -5.34 -3.45 -62.926343 0 3 +1.0000
iter: 39 16:20:26 -5.10 -3.43 -62.926386 0 4 +1.0000
iter: 40 16:20:45 -4.44 -3.37 -62.926423 0 4 +1.0000
iter: 41 16:20:56 -4.73 -3.41 -62.926393 0 4 +1.0000
iter: 42 16:21:07 -5.09 -3.32 -62.926384 0 3 +1.0000
iter: 43 16:21:17 -4.58 -3.31 -62.926314 0 4 +1.0000
iter: 44 16:21:28 -5.10 -3.40 -62.926322 0 2 +1.0000
iter: 45 16:21:39 -3.67 -3.40 -62.926568 0 4 +1.0000
iter: 46 16:21:50 -4.44 -3.07 -62.926535 0 4 +1.0000
iter: 47 16:22:06 -5.00 -3.10 -62.926585 0 2 +1.0000
iter: 48 16:22:27 -5.17 -3.09 -62.926476 0 3 +1.0000
iter: 49 16:22:38 -4.07 -3.14 -62.926214 0 4 +1.0000
iter: 50 16:22:49 -4.77 -3.43 -62.926367 0 3 +1.0000
iter: 51 16:23:00 -5.29 -3.48 -62.926401 0 3 +1.0000
iter: 52 16:23:10 -5.54 -3.43 -62.926418 0 3 +1.0000
iter: 53 16:23:14 -5.97 -3.44 -62.926373 0 3 +1.0000
iter: 54 16:23:18 -6.14 -3.43 -62.926402 0 3 +1.0000
iter: 55 16:23:22 -4.50 -3.43 -62.926300 0 4 +1.0000
iter: 56 16:23:32 -5.09 -3.50 -62.926387 0 2 +1.0000
iter: 57 16:23:43 -4.32 -3.53 -62.926396 0 4 +1.0000
iter: 58 16:23:54 -4.91 -3.47 -62.926274 0 3 +1.0000
iter: 59 16:23:58 -5.88 -3.68 -62.926401 0 2 +1.0000
iter: 60 16:24:02 -6.13 -3.65 -62.926305 0 2 +1.0000
iter: 61 16:24:12 -4.36 -3.67 -62.926308 0 4 +1.0000
iter: 62 16:24:22 -5.00 -3.54 -62.926386 0 3 +1.0000
iter: 63 16:24:33 -5.27 -3.56 -62.926382 0 3 +1.0000
iter: 64 16:24:44 -5.11 -3.71 -62.926379 0 3 +1.0000
iter: 65 16:24:55 -5.67 -3.88 -62.926330 0 3 +1.0000
iter: 66 16:24:58 -6.37 -3.89 -62.926334 0 2 +1.0000
iter: 67 16:25:02 -6.05 -3.88 -62.926357 0 3 +1.0000
iter: 68 16:25:06 -4.88 -3.95 -62.926309 0 3 +1.0000
iter: 69 16:25:17 -5.51 -3.67 -62.926417 0 2 +1.0000
iter: 70 16:25:21 -4.73 -3.68 -62.926337 0 4 +1.0000
iter: 71 16:25:31 -5.58 -4.21 -62.926322 0 3 +1.0000
iter: 72 16:25:35 -6.07 -4.37 -62.926382 0 1 +1.0000
iter: 73 16:25:39 -6.04 -4.29 -62.926394 0 2 +1.0000
iter: 74 16:25:49 -5.96 -4.17 -62.926331 0 3 +1.0000
iter: 75 16:25:53 -6.58 -4.53 -62.926302 0 1 +1.0000
iter: 76 16:25:57 -6.67 -4.56 -62.926324 0 2 +1.0000
iter: 77 16:26:01 -7.09 -4.47 -62.926337 0 1 +1.0000
iter: 78 16:26:04 -7.05 -4.46 -62.926298 0 1 +1.0000
iter: 79 16:26:08 -7.29 -4.38 -62.926363 0 1 +1.0000
iter: 80 16:26:18 -6.49 -4.36 -62.926385 0 2 +1.0000
iter: 81 16:26:22 -6.61 -4.67 -62.926361 0 2 +1.0000
iter: 82 16:26:32 -6.58 -4.70 -62.926307 0 2 +1.0000
iter: 83 16:26:36 -7.24 -4.64 -62.926357 0 2 +1.0000
iter: 84 16:26:40 -6.73 -4.75 -62.926374 0 2 +1.0000
iter: 85 16:26:43 -7.27 -4.73 -62.926265 0 1 +1.0000
iter: 86 16:26:47 -7.98 -4.85 -62.926338 0 1 +1.0000
------------------------------------
Converged After 86 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +77.090406
Potential: -82.104545
External: +0.000000
XC: -59.344507
Entropy (-ST): -0.000000
Local: +1.432307
-------------------------
Free Energy: -62.926338
Zero Kelvin: -62.926338
Fermi Level: -11.86959
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.82313 1.00000 -37.25806 1.00000
1 -30.73409 1.00000 -30.50486 1.00000
2 -28.01807 1.00000 -27.82940 1.00000
3 -27.56271 1.00000 -27.27967 1.00000
4 -24.99775 1.00000 -24.79787 1.00000
5 -24.02064 1.00000 -23.81469 1.00000
6 -22.57005 1.00000 -22.41210 1.00000
7 -20.97041 1.00000 -20.79972 1.00000
8 -20.51789 1.00000 -20.37404 1.00000
9 -19.58849 1.00000 -19.01364 1.00000
10 -19.04550 1.00000 -18.97464 1.00000
11 -18.98769 1.00000 -18.91324 1.00000
12 -18.29449 1.00000 -18.19979 1.00000
13 -17.34680 1.00000 -17.14098 1.00000
14 -16.62994 1.00000 -16.57087 1.00000
15 -16.15324 1.00000 -15.75582 1.00000
16 -13.65563 1.00000 -13.78059 1.00000
17 -13.07262 1.00000 -10.66655 0.00000
18 -6.91453 0.00000 -6.46636 0.00000
19 -6.69200 0.00000 -6.29575 0.00000
20 -3.72126 0.00000 -3.63577 0.00000
21 -3.35598 0.00000 -3.12232 0.00000
22 -2.89554 0.00000 -2.76066 0.00000
23 -2.50865 0.00000 -2.31928 0.00000
24 -1.69281 0.00000 -1.59583 0.00000
25 -1.57310 0.00000 -1.40637 0.00000
26 -1.34889 0.00000 -1.24248 0.00000
27 -0.64718 0.00000 -0.58296 0.00000
28 -0.51143 0.00000 -0.38736 0.00000
29 -0.29954 0.00000 -0.21153 0.00000
30 0.05476 0.00000 0.13191 0.00000
31 0.25415 0.00000 0.34445 0.00000
32 0.37661 0.00000 0.47215 0.00000
33 0.59335 0.00000 0.70425 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.434, 5.362, 3.252): 5.987 -5.463
1 ( 2.169, 3.149, 3.744): 4.867 -4.595
2 ( 4.891, 5.521, 3.218): 4.843 -4.620
3 ( 4.872, 3.048, 4.574): 3.481 -2.938
4 ( 5.191, 3.593, 4.651): 5.093 -4.907
5 ( 5.088, 4.504, 3.841): 5.226 -5.059
6 ( 4.017, 4.686, 3.385): 5.159 -5.027
7 ( 3.263, 2.886, 4.182): 5.190 -5.007
8 ( 2.861, 4.996, 3.029): 6.125 -5.812
9 ( 3.410, 1.988, 4.979): 4.933 -4.600
10 ( 6.086, 4.424, 4.496): 4.947 -4.617
11 ( 5.403, 2.588, 5.281): 4.907 -4.614
12 ( 2.708, 5.760, 2.769): 6.042 -5.607
13 ( 3.113, 3.882, 3.566): 5.148 -5.005
14 ( 4.319, 2.799, 4.805): 5.105 -4.913
15 ( 2.270, 5.203, 2.757): 6.217 -5.684
16 ( 4.538, 4.726, 3.827): 3.444 -2.947
17 ( 3.088, 3.473, 4.127): 3.475 -2.971
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.167, 5.286, 2.930): 6.243 -5.735
1 ( 4.888, 5.539, 3.233): 4.855 -4.635
2 ( 2.153, 3.154, 3.759): 4.888 -4.619
3 ( 5.219, 3.587, 4.612): 5.125 -4.936
4 ( 4.311, 2.773, 4.777): 5.138 -4.950
5 ( 3.216, 2.999, 4.371): 5.136 -4.949
6 ( 3.099, 3.917, 3.623): 5.195 -5.058
7 ( 4.003, 4.713, 3.421): 5.192 -5.060
8 ( 2.811, 4.947, 2.845): 5.547 -5.080
9 ( 6.079, 4.426, 4.504): 4.938 -4.604
10 ( 4.952, 4.647, 4.124): 4.829 -4.601
11 ( 5.422, 2.565, 5.265): 4.923 -4.633
12 ( 2.699, 5.778, 2.787): 6.060 -5.639
13 ( 3.410, 1.997, 4.986): 4.926 -4.591
14 ( 5.145, 4.282, 3.720): 3.829 -3.422
15 ( 2.766, 5.141, 3.349): 5.497 -5.041
16 ( 3.538, 2.829, 4.186): 3.404 -2.906
--------------------------------------------------
Total SIC energy : 11.06996
Stabilizing potential: 0.00000
Center of Charge: [ 4.09829217 4.25113897 3.90629914]
Total Magnetic Moment: 1.000000
Spin contamination: 0.208157 electrons
Local Magnetic Moments:
0 -0.0985342260874
1 0.38304749986
2 -0.0703086969885
3 0.140018465451
4 0.115710920832
5 0.190270729895
6 0.00204134310107
7 -0.0111185951869
8 0.00138527534583
9 -0.00468902173922
10 -0.00605883909875
11 -0.00253639830895
12 0.360771542925
Forces in eV/Ang:
0 C -0.17876 0.29320 0.13345
1 C -0.21866 0.20173 -0.08352
2 C -0.09532 0.01883 0.15941
3 C -0.03907 0.04918 0.14038
4 C -0.22909 0.15788 -0.12123
5 C 0.20581 0.02477 0.05450
6 H 0.10309 -0.00041 -0.03368
7 H -0.08908 0.05026 0.01002
8 H 0.10491 -0.27819 0.06322
9 H -0.06629 -0.10477 0.01435
10 H 0.37532 -0.05334 0.12137
11 H -0.18031 -0.14045 -0.02884
12 O 0.35955 0.07743 -0.20501
Positions:
0 C 3.6605 2.5603 4.6815
1 C 4.9871 2.9743 4.8972
2 C 5.4597 4.1854 4.3485
3 C 4.6837 4.9184 3.5278
4 C 3.3500 4.5040 3.3904
5 C 2.8325 3.2930 3.8928
6 H 3.2753 1.7007 5.1893
7 H 5.6464 2.3816 5.5093
8 H 6.4142 4.5882 4.6067
9 H 5.0231 5.8509 3.1031
10 H 1.7974 3.0592 3.6824
11 H 2.8663 6.1537 2.6449
12 O 2.4763 5.3158 2.9325
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | H C H |
| |H COC C |
| | |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 16:27:12 +0.60 -61.525508 0 14 +1.0000
iter: 2 16:27:23 -0.60 -1.38 -63.442013 0 5 +1.0000
iter: 3 16:27:34 -1.45 -1.34 -63.738914 0 6 +1.0000
iter: 4 16:27:51 -0.52 -1.26 -62.586858 0 8 +1.0000
iter: 5 16:28:02 -1.13 -2.09 -62.895758 0 6 +1.0000
iter: 6 16:28:13 -1.39 -2.05 -63.006518 0 6 +1.0000
iter: 7 16:28:30 -1.93 -1.74 -63.010043 0 5 +1.0000
iter: 8 16:28:41 -2.45 -1.81 -62.996340 0 6 +1.0000
iter: 9 16:29:10 -2.13 -1.86 -62.944740 0 6 +1.0000
iter: 10 16:29:21 -2.37 -2.12 -62.939483 0 5 +1.0000
iter: 11 16:29:38 -1.89 -2.34 -62.931555 0 6 +1.0000
iter: 12 16:29:49 -2.29 -2.26 -62.935158 0 6 +1.0000
iter: 13 16:30:00 -2.88 -2.75 -62.938944 0 4 +1.0000
iter: 14 16:30:29 -2.55 -2.64 -62.941257 0 6 +1.0000
iter: 15 16:30:40 -2.90 -2.46 -62.944970 0 5 +1.0000
iter: 16 16:30:51 -3.17 -2.38 -62.946083 0 4 +1.0000
iter: 17 16:31:30 -2.68 -2.34 -62.940497 0 5 +1.0000
iter: 18 16:32:16 -2.22 -2.55 -62.944773 0 4 +1.0000
iter: 19 16:32:47 -2.56 -2.49 -62.950002 0 5 +1.0000
iter: 20 16:32:58 -2.87 -2.37 -62.945444 0 6 +1.0000
iter: 21 16:33:30 -2.91 -2.45 -62.944910 0 5 +1.0000
iter: 22 16:33:53 -3.10 -2.51 -62.944255 0 5 +1.0000
iter: 23 16:34:25 -2.93 -2.56 -62.946149 0 6 +1.0000
iter: 24 16:34:41 -3.32 -2.59 -62.948866 0 5 +1.0000
iter: 25 16:34:52 -2.76 -2.49 -62.944211 0 6 +1.0000
iter: 26 16:35:22 -3.36 -2.62 -62.946415 0 5 +1.0000
iter: 27 16:35:33 -3.67 -2.61 -62.946364 0 4 +1.0000
iter: 28 16:36:02 -3.55 -2.63 -62.947339 0 4 +1.0000
iter: 29 16:36:13 -3.36 -2.56 -62.946063 0 5 +1.0000
iter: 30 16:36:43 -2.82 -2.70 -62.946163 0 5 +1.0000
iter: 31 16:36:54 -3.46 -2.63 -62.946529 0 4 +1.0000
iter: 32 16:37:17 -3.05 -2.73 -62.945879 0 5 +1.0000
iter: 33 16:37:40 -2.79 -2.73 -62.946580 0 6 +1.0000
iter: 34 16:37:51 -3.21 -2.64 -62.946124 0 6 +1.0000
iter: 35 16:38:14 -3.06 -3.02 -62.946490 0 5 +1.0000
iter: 36 16:38:25 -3.40 -2.92 -62.946297 0 5 +1.0000
iter: 37 16:38:35 -4.14 -3.28 -62.946515 0 4 +1.0000
iter: 38 16:38:46 -4.65 -3.26 -62.946593 0 3 +1.0000
iter: 39 16:39:21 -4.87 -3.21 -62.946568 0 3 +1.0000
iter: 40 16:39:32 -5.42 -3.23 -62.946585 0 3 +1.0000
iter: 41 16:39:43 -5.39 -3.25 -62.946588 0 3 +1.0000
iter: 42 16:39:53 -5.64 -3.29 -62.946574 0 2 +1.0000
iter: 43 16:40:03 -5.78 -3.30 -62.946595 0 2 +1.0000
iter: 44 16:40:14 -5.74 -3.31 -62.946580 0 3 +1.0000
iter: 45 16:40:30 -4.78 -3.36 -62.946552 0 3 +1.0000
iter: 46 16:40:41 -5.04 -3.45 -62.946573 0 3 +1.0000
iter: 47 16:40:52 -5.31 -3.46 -62.946592 0 2 +1.0000
iter: 48 16:41:16 -5.09 -3.45 -62.946604 0 3 +1.0000
iter: 49 16:41:27 -4.39 -3.41 -62.946550 0 4 +1.0000
iter: 50 16:41:43 -5.04 -3.71 -62.946573 0 3 +1.0000
iter: 51 16:42:00 -5.25 -3.78 -62.946590 0 3 +1.0000
iter: 52 16:42:16 -4.82 -3.65 -62.946641 0 3 +1.0000
iter: 53 16:42:39 -5.02 -3.45 -62.946634 0 3 +1.0000
iter: 54 16:43:06 -4.49 -3.35 -62.946522 0 4 +1.0000
iter: 55 16:43:16 -5.21 -3.71 -62.946604 0 3 +1.0000
iter: 56 16:43:49 -5.42 -3.67 -62.946565 0 3 +1.0000
iter: 57 16:44:00 -5.26 -3.70 -62.946575 0 3 +1.0000
iter: 58 16:44:10 -5.15 -3.73 -62.946576 0 3 +1.0000
iter: 59 16:44:21 -5.12 -3.67 -62.946590 0 3 +1.0000
iter: 60 16:44:31 -5.24 -3.57 -62.946592 0 3 +1.0000
iter: 61 16:44:58 -5.22 -3.71 -62.946579 0 3 +1.0000
iter: 62 16:45:08 -5.66 -3.84 -62.946560 0 2 +1.0000
iter: 63 16:45:18 -6.29 -3.86 -62.946568 0 2 +1.0000
iter: 64 16:45:22 -6.01 -3.88 -62.946575 0 3 +1.0000
iter: 65 16:45:32 -6.05 -3.94 -62.946541 0 2 +1.0000
iter: 66 16:45:36 -5.90 -4.00 -62.946564 0 2 +1.0000
iter: 67 16:45:46 -4.95 -4.00 -62.946607 0 3 +1.0000
iter: 68 16:45:56 -5.61 -3.88 -62.946569 0 3 +1.0000
iter: 69 16:46:00 -5.74 -4.15 -62.946571 0 3 +1.0000
iter: 70 16:46:10 -5.95 -4.41 -62.946543 0 2 +1.0000
iter: 71 16:46:14 -6.23 -4.30 -62.946621 0 2 +1.0000
iter: 72 16:46:18 -6.88 -4.47 -62.946567 0 1 +1.0000
iter: 73 16:46:22 -7.17 -4.42 -62.946597 0 1 +1.0000
iter: 74 16:46:25 -7.54 -4.40 -62.946594 0 1 +1.0000
------------------------------------
Converged After 74 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +76.866056
Potential: -81.912025
External: +0.000000
XC: -59.334182
Entropy (-ST): -0.000000
Local: +1.433557
-------------------------
Free Energy: -62.946594
Zero Kelvin: -62.946594
Fermi Level: -11.87330
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.83560 1.00000 -37.25761 1.00000
1 -30.72557 1.00000 -30.48381 1.00000
2 -28.01666 1.00000 -27.80125 1.00000
3 -27.56158 1.00000 -27.27858 1.00000
4 -25.01703 1.00000 -24.80418 1.00000
5 -24.01782 1.00000 -23.79849 1.00000
6 -22.57704 1.00000 -22.40245 1.00000
7 -20.95960 1.00000 -20.76151 1.00000
8 -20.51757 1.00000 -20.37417 1.00000
9 -19.58757 1.00000 -19.02405 1.00000
10 -19.03825 1.00000 -18.95830 1.00000
11 -18.98535 1.00000 -18.90892 1.00000
12 -18.27336 1.00000 -18.18679 1.00000
13 -17.34747 1.00000 -17.11014 1.00000
14 -16.61910 1.00000 -16.57136 1.00000
15 -16.17170 1.00000 -15.84655 1.00000
16 -13.65774 1.00000 -13.83360 1.00000
17 -13.08910 1.00000 -10.65750 0.00000
18 -6.92571 0.00000 -6.46723 0.00000
19 -6.68930 0.00000 -6.30555 0.00000
20 -3.72151 0.00000 -3.63498 0.00000
21 -3.37704 0.00000 -3.14631 0.00000
22 -2.88033 0.00000 -2.74829 0.00000
23 -2.50195 0.00000 -2.31310 0.00000
24 -1.69768 0.00000 -1.60312 0.00000
25 -1.57762 0.00000 -1.40962 0.00000
26 -1.35354 0.00000 -1.24233 0.00000
27 -0.65762 0.00000 -0.59556 0.00000
28 -0.51420 0.00000 -0.39176 0.00000
29 -0.30973 0.00000 -0.21921 0.00000
30 0.05270 0.00000 0.13019 0.00000
31 0.23929 0.00000 0.32894 0.00000
32 0.38092 0.00000 0.47390 0.00000
33 0.59315 0.00000 0.70475 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.316, 5.333, 3.180): 6.082 -5.547
1 ( 2.177, 3.135, 3.740): 4.864 -4.593
2 ( 4.892, 5.520, 3.229): 4.842 -4.621
3 ( 4.878, 3.054, 4.592): 3.489 -2.948
4 ( 5.189, 3.605, 4.678): 5.091 -4.903
5 ( 5.090, 4.506, 3.855): 5.223 -5.055
6 ( 4.021, 4.677, 3.384): 5.153 -5.020
7 ( 3.267, 2.884, 4.196): 5.187 -5.004
8 ( 2.867, 5.019, 3.109): 6.164 -5.863
9 ( 3.412, 1.999, 5.011): 4.932 -4.600
10 ( 6.084, 4.437, 4.517): 4.944 -4.613
11 ( 5.403, 2.604, 5.313): 4.905 -4.610
12 ( 2.698, 5.763, 2.799): 6.058 -5.632
13 ( 3.120, 3.870, 3.564): 5.146 -5.003
14 ( 4.319, 2.811, 4.833): 5.100 -4.906
15 ( 2.391, 5.148, 2.693): 6.114 -5.586
16 ( 4.531, 4.726, 3.842): 3.447 -2.952
17 ( 3.090, 3.471, 4.137): 3.479 -2.977
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.169, 5.267, 2.923): 6.243 -5.736
1 ( 4.888, 5.537, 3.240): 4.853 -4.633
2 ( 2.161, 3.140, 3.754): 4.885 -4.617
3 ( 5.226, 3.591, 4.627): 5.128 -4.937
4 ( 4.311, 2.784, 4.803): 5.136 -4.948
5 ( 3.218, 2.994, 4.376): 5.151 -4.966
6 ( 3.105, 3.906, 3.623): 5.195 -5.059
7 ( 4.008, 4.705, 3.419): 5.189 -5.056
8 ( 2.817, 4.933, 2.842): 5.544 -5.080
9 ( 6.078, 4.438, 4.524): 4.934 -4.599
10 ( 4.921, 4.659, 4.184): 4.551 -4.276
11 ( 5.422, 2.580, 5.297): 4.921 -4.628
12 ( 2.697, 5.764, 2.784): 6.061 -5.644
13 ( 3.411, 2.008, 5.017): 4.924 -4.591
14 ( 5.162, 4.304, 3.713): 4.131 -3.777
15 ( 2.766, 5.127, 3.346): 5.498 -5.044
16 ( 3.547, 2.835, 4.222): 3.381 -2.879
--------------------------------------------------
Total SIC energy : 11.04459
Stabilizing potential: 0.00000
Center of Charge: [ 4.10159687 4.24544175 3.91938741]
Total Magnetic Moment: 1.000000
Spin contamination: 0.210537 electrons
Local Magnetic Moments:
0 -0.0986114154701
1 0.382255489632
2 -0.0690114980095
3 0.133710609888
4 0.116253773128
5 0.191307704015
6 0.00211304196877
7 -0.0110611887998
8 0.00131010366179
9 -0.00449571738344
10 -0.00600594135864
11 -0.00281306001798
12 0.365048098747
Forces in eV/Ang:
0 C -0.07194 0.21349 0.09083
1 C -0.29842 0.18016 -0.01558
2 C -0.07804 0.08458 0.11561
3 C -0.00682 0.02411 0.13028
4 C -0.13570 0.20259 0.03763
5 C 0.19771 0.02794 0.05567
6 H 0.08696 0.01684 -0.04294
7 H -0.12511 0.04171 -0.00775
8 H 0.05194 -0.30015 0.08259
9 H -0.08985 -0.10337 0.00707
10 H 0.41997 -0.04825 0.15068
11 H -0.15360 -0.05685 0.04231
12 O 0.22630 -0.03593 -0.25855
Positions:
0 C 3.6610 2.5692 4.7102
1 C 4.9885 2.9833 4.9238
2 C 5.4599 4.1929 4.3717
3 C 4.6861 4.9191 3.5440
4 C 3.3569 4.4953 3.3940
5 C 2.8395 3.2850 3.8985
6 H 3.2776 1.7132 5.2254
7 H 5.6476 2.3981 5.5457
8 H 6.4144 4.6003 4.6259
9 H 5.0274 5.8521 3.1227
10 H 1.8070 3.0459 3.6740
11 H 2.8578 6.1422 2.6484
12 O 2.4785 5.2989 2.9308
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | H CCH |
| | COC |
| |H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 16:46:51 +0.65 -61.385906 0 14 +1.0000
iter: 2 16:47:01 -0.56 -1.35 -63.536597 0 5 +1.0000
iter: 3 16:47:12 -1.40 -1.30 -63.870955 0 6 +1.0000
iter: 4 16:47:29 -0.48 -1.23 -62.553786 0 8 +1.0000
iter: 5 16:47:40 -1.05 -2.01 -62.901381 0 6 +1.0000
iter: 6 16:47:51 -1.24 -1.99 -63.048782 0 6 +1.0000
iter: 7 16:48:02 -1.73 -1.67 -63.046275 0 5 +1.0000
iter: 8 16:48:13 -2.26 -1.76 -63.028943 0 6 +1.0000
iter: 9 16:48:29 -2.06 -1.82 -62.967829 0 6 +1.0000
iter: 10 16:48:40 -2.39 -2.07 -62.964875 0 5 +1.0000
iter: 11 16:48:51 -1.79 -2.23 -62.945646 0 6 +1.0000
iter: 12 16:49:02 -2.19 -2.24 -62.953717 0 6 +1.0000
iter: 13 16:49:13 -2.83 -2.68 -62.957839 0 4 +1.0000
iter: 14 16:49:24 -2.62 -2.67 -62.959365 0 6 +1.0000
iter: 15 16:49:35 -2.77 -2.54 -62.960872 0 5 +1.0000
iter: 16 16:49:52 -2.86 -2.47 -62.964680 0 5 +1.0000
iter: 17 16:50:03 -2.80 -2.40 -62.968397 0 5 +1.0000
iter: 18 16:50:14 -2.72 -2.29 -62.961591 0 6 +1.0000
iter: 19 16:50:25 -2.79 -2.45 -62.957355 0 5 +1.0000
iter: 20 16:50:36 -2.71 -2.70 -62.956202 0 5 +1.0000
iter: 21 16:50:46 -3.13 -2.82 -62.958125 0 4 +1.0000
iter: 22 16:50:57 -3.55 -2.92 -62.958674 0 4 +1.0000
iter: 23 16:51:08 -3.05 -3.02 -62.959607 0 5 +1.0000
iter: 24 16:51:19 -3.36 -2.74 -62.958428 0 5 +1.0000
iter: 25 16:51:30 -3.58 -2.97 -62.958253 0 4 +1.0000
iter: 26 16:51:47 -3.84 -3.18 -62.958819 0 5 +1.0000
iter: 27 16:51:58 -2.99 -3.08 -62.958412 0 5 +1.0000
iter: 28 16:52:09 -3.56 -2.87 -62.959250 0 4 +1.0000
iter: 29 16:52:20 -3.77 -2.84 -62.959349 0 4 +1.0000
iter: 30 16:52:31 -3.07 -2.85 -62.957709 0 5 +1.0000
iter: 31 16:52:41 -3.75 -3.42 -62.958574 0 3 +1.0000
iter: 32 16:52:52 -4.20 -3.41 -62.958611 0 4 +1.0000
iter: 33 16:53:22 -5.05 -3.76 -62.958626 0 2 +1.0000
iter: 34 16:54:03 -5.32 -3.73 -62.958608 0 3 +1.0000
iter: 35 16:54:14 -5.75 -3.80 -62.958640 0 3 +1.0000
iter: 36 16:54:34 -5.32 -3.81 -62.958641 0 3 +1.0000
iter: 37 16:54:54 -5.72 -3.97 -62.958647 0 3 +1.0000
iter: 38 16:55:11 -5.39 -4.06 -62.958615 0 3 +1.0000
iter: 39 16:55:22 -5.74 -3.96 -62.958623 0 1 +1.0000
iter: 40 16:55:33 -5.09 -3.89 -62.958667 0 3 +1.0000
iter: 41 16:55:52 -5.76 -4.08 -62.958603 0 2 +1.0000
iter: 42 16:55:56 -6.13 -4.14 -62.958592 0 2 +1.0000
iter: 43 16:56:06 -6.05 -4.24 -62.958601 0 2 +1.0000
iter: 44 16:56:16 -6.48 -4.31 -62.958627 0 1 +1.0000
iter: 45 16:56:20 -6.11 -4.30 -62.958672 0 2 +1.0000
iter: 46 16:56:24 -6.55 -4.34 -62.958614 0 2 +1.0000
iter: 47 16:56:27 -7.04 -4.53 -62.958603 0 1 +1.0000
iter: 48 16:56:31 -7.30 -4.57 -62.958682 0 1 +1.0000
iter: 49 16:56:51 -6.66 -4.52 -62.958613 0 2 +1.0000
iter: 50 16:57:01 -6.67 -4.58 -62.958623 0 2 +1.0000
iter: 51 16:57:19 -6.90 -4.56 -62.958646 0 1 +1.0000
iter: 52 16:57:29 -7.16 -4.48 -62.958665 0 2 +1.0000
iter: 53 16:57:33 -7.69 -4.49 -62.958634 0 1 +1.0000
------------------------------------
Converged After 53 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +76.764926
Potential: -81.833158
External: +0.000000
XC: -59.327339
Entropy (-ST): -0.000000
Local: +1.436936
-------------------------
Free Energy: -62.958634
Zero Kelvin: -62.958634
Fermi Level: -11.87170
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.84746 1.00000 -37.26811 1.00000
1 -30.72691 1.00000 -30.48742 1.00000
2 -28.02019 1.00000 -27.80732 1.00000
3 -27.56428 1.00000 -27.28280 1.00000
4 -25.02385 1.00000 -24.81117 1.00000
5 -24.01868 1.00000 -23.80183 1.00000
6 -22.58315 1.00000 -22.41082 1.00000
7 -20.94833 1.00000 -20.75318 1.00000
8 -20.51475 1.00000 -20.37433 1.00000
9 -19.59603 1.00000 -19.03233 1.00000
10 -19.03934 1.00000 -18.95983 1.00000
11 -18.98131 1.00000 -18.90578 1.00000
12 -18.27361 1.00000 -18.19021 1.00000
13 -17.34464 1.00000 -17.10711 1.00000
14 -16.61891 1.00000 -16.57218 1.00000
15 -16.17461 1.00000 -15.84355 1.00000
16 -13.66194 1.00000 -13.82546 1.00000
17 -13.08927 1.00000 -10.65414 0.00000
18 -6.93564 0.00000 -6.46500 0.00000
19 -6.68611 0.00000 -6.31367 0.00000
20 -3.73032 0.00000 -3.64059 0.00000
21 -3.39202 0.00000 -3.16460 0.00000
22 -2.86583 0.00000 -2.73555 0.00000
23 -2.50071 0.00000 -2.30999 0.00000
24 -1.70244 0.00000 -1.61086 0.00000
25 -1.58363 0.00000 -1.41380 0.00000
26 -1.35808 0.00000 -1.24357 0.00000
27 -0.66604 0.00000 -0.60617 0.00000
28 -0.51612 0.00000 -0.39528 0.00000
29 -0.31978 0.00000 -0.22817 0.00000
30 0.05191 0.00000 0.12639 0.00000
31 0.22427 0.00000 0.31508 0.00000
32 0.38717 0.00000 0.47787 0.00000
33 0.59531 0.00000 0.70485 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.321, 5.315, 3.181): 6.079 -5.546
1 ( 2.186, 3.123, 3.737): 4.860 -4.590
2 ( 4.895, 5.521, 3.247): 4.843 -4.622
3 ( 4.882, 3.060, 4.615): 3.493 -2.952
4 ( 5.189, 3.613, 4.703): 5.091 -4.902
5 ( 5.091, 4.510, 3.875): 5.225 -5.056
6 ( 4.027, 4.674, 3.394): 5.153 -5.020
7 ( 3.272, 2.882, 4.213): 5.184 -5.000
8 ( 2.873, 5.004, 3.105): 6.164 -5.865
9 ( 3.413, 2.010, 5.045): 4.932 -4.601
10 ( 6.084, 4.448, 4.539): 4.942 -4.610
11 ( 5.404, 2.618, 5.345): 4.902 -4.604
12 ( 2.696, 5.749, 2.798): 6.058 -5.636
13 ( 3.129, 3.860, 3.568): 5.145 -5.003
14 ( 4.319, 2.822, 4.862): 5.097 -4.902
15 ( 2.390, 5.132, 2.692): 6.119 -5.593
16 ( 4.533, 4.726, 3.857): 3.448 -2.953
17 ( 3.094, 3.469, 4.148): 3.482 -2.981
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.172, 5.247, 2.919): 6.244 -5.739
1 ( 4.892, 5.538, 3.259): 4.854 -4.634
2 ( 2.170, 3.128, 3.751): 4.882 -4.615
3 ( 5.227, 3.598, 4.651): 5.130 -4.938
4 ( 4.311, 2.795, 4.831): 5.135 -4.946
5 ( 3.220, 2.995, 4.392): 5.151 -4.966
6 ( 3.114, 3.897, 3.626): 5.195 -5.060
7 ( 4.012, 4.703, 3.430): 5.189 -5.057
8 ( 2.823, 4.920, 2.842): 5.544 -5.081
9 ( 6.077, 4.448, 4.545): 4.932 -4.596
10 ( 4.922, 4.663, 4.199): 4.577 -4.305
11 ( 5.423, 2.593, 5.329): 4.917 -4.623
12 ( 2.694, 5.750, 2.784): 6.062 -5.647
13 ( 3.412, 2.020, 5.051): 4.924 -4.592
14 ( 5.164, 4.307, 3.735): 4.105 -3.747
15 ( 2.767, 5.113, 3.346): 5.501 -5.049
16 ( 3.552, 2.836, 4.245): 3.379 -2.875
--------------------------------------------------
Total SIC energy : 11.02734
Stabilizing potential: 0.00000
Center of Charge: [ 4.10269085 4.24816061 3.93691286]
Total Magnetic Moment: 1.000000
Spin contamination: 0.210424 electrons
Local Magnetic Moments:
0 -0.098878890603
1 0.382367507041
2 -0.0689316539614
3 0.133226545256
4 0.116485303386
5 0.192077337735
6 0.00220472475643
7 -0.0109424211821
8 0.00138792703709
9 -0.00449105125368
10 -0.00598270471064
11 -0.00266452696635
12 0.364141903466
Forces in eV/Ang:
0 C -0.03677 0.15627 0.01975
1 C -0.27876 0.20140 0.04719
2 C -0.02081 0.08221 0.04771
3 C -0.01672 0.04991 0.10850
4 C -0.13941 0.21924 0.05889
5 C 0.19801 0.01459 0.08039
6 H 0.06691 0.01222 -0.02781
7 H -0.16730 0.05258 -0.04137
8 H 0.01539 -0.31326 0.10466
9 H -0.11207 -0.09831 -0.00948
10 H 0.46911 -0.04670 0.18861
11 H -0.10821 -0.02729 0.01542
12 O 0.17882 -0.04351 -0.27525
Positions:
0 C 3.6615 2.5784 4.7363
1 C 4.9891 2.9937 4.9486
2 C 5.4595 4.2016 4.3919
3 C 4.6878 4.9200 3.5565
4 C 3.3630 4.4872 3.3949
5 C 2.8474 3.2773 3.9028
6 H 3.2806 1.7254 5.2592
7 H 5.6464 2.4158 5.5816
8 H 6.4137 4.6113 4.6457
9 H 5.0299 5.8524 3.1369
10 H 1.8191 3.0309 3.6667
11 H 2.8495 6.1307 2.6485
12 O 2.4806 5.2824 2.9258
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H |
| | H C CCH |
| | COC |
| |H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 16:57:58 +0.61 -61.549951 0 14 +1.0000
iter: 2 16:58:09 -0.61 -1.38 -63.478265 0 5 +1.0000
iter: 3 16:58:20 -1.45 -1.33 -63.773448 0 6 +1.0000
iter: 4 16:58:37 -0.53 -1.26 -62.625578 0 8 +1.0000
iter: 5 16:58:48 -1.11 -2.05 -62.922839 0 6 +1.0000
iter: 6 16:58:59 -1.34 -2.04 -63.043598 0 6 +1.0000
iter: 7 16:59:16 -1.84 -1.72 -63.039523 0 5 +1.0000
iter: 8 16:59:26 -2.36 -1.81 -63.024470 0 6 +1.0000
iter: 9 16:59:37 -2.23 -1.88 -62.981410 0 6 +1.0000
iter: 10 16:59:48 -2.49 -2.10 -62.976083 0 5 +1.0000
iter: 11 16:59:59 -1.89 -2.28 -62.960054 0 6 +1.0000
iter: 12 17:00:10 -2.30 -2.32 -62.967530 0 6 +1.0000
iter: 13 17:00:21 -2.97 -2.72 -62.971267 0 4 +1.0000
iter: 14 17:00:39 -2.62 -2.63 -62.972742 0 6 +1.0000
iter: 15 17:00:49 -2.90 -2.51 -62.976330 0 4 +1.0000
iter: 16 17:01:00 -3.09 -2.42 -62.977787 0 4 +1.0000
iter: 17 17:01:17 -3.15 -2.36 -62.974058 0 5 +1.0000
iter: 18 17:01:35 -3.41 -2.48 -62.975370 0 4 +1.0000
iter: 19 17:01:45 -3.39 -2.45 -62.978209 0 4 +1.0000
iter: 20 17:01:56 -3.37 -2.36 -62.974112 0 5 +1.0000
iter: 21 17:02:14 -2.36 -2.46 -62.964453 0 6 +1.0000
iter: 22 17:02:25 -2.88 -2.67 -62.969359 0 4 +1.0000
iter: 23 17:02:36 -3.12 -2.78 -62.970559 0 5 +1.0000
iter: 24 17:02:47 -3.87 -2.92 -62.970854 0 4 +1.0000
iter: 25 17:03:23 -4.22 -2.96 -62.970904 0 3 +1.0000
iter: 26 17:03:33 -4.25 -2.99 -62.970942 0 4 +1.0000
iter: 27 17:03:50 -4.56 -2.99 -62.970977 0 3 +1.0000
iter: 28 17:04:16 -3.73 -3.01 -62.971273 0 5 +1.0000
iter: 29 17:04:27 -4.13 -2.95 -62.971033 0 4 +1.0000
iter: 30 17:04:43 -3.71 -3.17 -62.970884 0 4 +1.0000
iter: 31 17:04:54 -4.22 -3.35 -62.971062 0 4 +1.0000
iter: 32 17:05:05 -4.28 -3.49 -62.971192 0 4 +1.0000
iter: 33 17:05:33 -4.48 -3.24 -62.971133 0 4 +1.0000
iter: 34 17:05:44 -4.85 -3.52 -62.971118 0 3 +1.0000
iter: 35 17:05:54 -5.18 -3.58 -62.971112 0 3 +1.0000
iter: 36 17:06:05 -5.36 -3.62 -62.971138 0 4 +1.0000
iter: 37 17:06:45 -5.40 -3.73 -62.971128 0 2 +1.0000
iter: 38 17:06:55 -5.76 -3.71 -62.971136 0 2 +1.0000
iter: 39 17:07:06 -6.22 -3.67 -62.971142 0 2 +1.0000
iter: 40 17:07:29 -5.57 -3.70 -62.971140 0 3 +1.0000
iter: 41 17:07:39 -5.90 -3.85 -62.971145 0 2 +1.0000
iter: 42 17:07:43 -6.05 -3.87 -62.971144 0 3 +1.0000
iter: 43 17:07:53 -5.85 -3.95 -62.971135 0 3 +1.0000
iter: 44 17:08:03 -6.21 -4.20 -62.971172 0 2 +1.0000
iter: 45 17:08:07 -6.31 -4.27 -62.971165 0 2 +1.0000
iter: 46 17:08:10 -6.44 -4.20 -62.971124 0 2 +1.0000
iter: 47 17:08:14 -6.96 -4.31 -62.971138 0 2 +1.0000
iter: 48 17:08:18 -7.07 -4.24 -62.971157 0 2 +1.0000
iter: 49 17:08:22 -6.95 -4.28 -62.971135 0 2 +1.0000
iter: 50 17:08:26 -7.05 -4.28 -62.971149 0 2 +1.0000
iter: 51 17:08:47 -6.85 -4.27 -62.971160 0 2 +1.0000
iter: 52 17:08:57 -7.07 -4.38 -62.971147 0 2 +1.0000
iter: 53 17:09:01 -6.94 -4.49 -62.971134 0 2 +1.0000
iter: 54 17:09:05 -6.87 -4.71 -62.971151 0 2 +1.0000
iter: 55 17:09:37 -5.78 -4.75 -62.971138 0 1 +1.0000
iter: 56 17:09:47 -6.68 -4.61 -62.971139 0 1 +1.0000
iter: 57 17:09:51 -7.16 -4.58 -62.971152 0 1 +1.0000
iter: 58 17:09:55 -7.42 -4.55 -62.971149 0 1 +1.0000
------------------------------------
Converged After 58 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +76.783578
Potential: -81.846587
External: +0.000000
XC: -59.349585
Entropy (-ST): -0.000000
Local: +1.441446
-------------------------
Free Energy: -62.971149
Zero Kelvin: -62.971149
Fermi Level: -11.86995
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.86027 1.00000 -37.28676 1.00000
1 -30.72910 1.00000 -30.48822 1.00000
2 -28.02409 1.00000 -27.80854 1.00000
3 -27.56864 1.00000 -27.28764 1.00000
4 -25.03493 1.00000 -24.81556 1.00000
5 -24.02196 1.00000 -23.80623 1.00000
6 -22.59009 1.00000 -22.41821 1.00000
7 -20.94246 1.00000 -20.74889 1.00000
8 -20.51653 1.00000 -20.37355 1.00000
9 -19.60568 1.00000 -19.04563 1.00000
10 -19.04253 1.00000 -18.95953 1.00000
11 -18.98010 1.00000 -18.90469 1.00000
12 -18.27573 1.00000 -18.18953 1.00000
13 -17.34579 1.00000 -17.10481 1.00000
14 -16.61779 1.00000 -16.57113 1.00000
15 -16.17782 1.00000 -15.84841 1.00000
16 -13.66357 1.00000 -13.84240 1.00000
17 -13.08992 1.00000 -10.64998 0.00000
18 -6.94684 0.00000 -6.46227 0.00000
19 -6.68127 0.00000 -6.32188 0.00000
20 -3.74009 0.00000 -3.64706 0.00000
21 -3.40424 0.00000 -3.17957 0.00000
22 -2.85295 0.00000 -2.72410 0.00000
23 -2.49472 0.00000 -2.30308 0.00000
24 -1.70592 0.00000 -1.61668 0.00000
25 -1.58883 0.00000 -1.41772 0.00000
26 -1.36280 0.00000 -1.24548 0.00000
27 -0.67129 0.00000 -0.61319 0.00000
28 -0.51999 0.00000 -0.39967 0.00000
29 -0.32277 0.00000 -0.23042 0.00000
30 0.05553 0.00000 0.12678 0.00000
31 0.21042 0.00000 0.30263 0.00000
32 0.38978 0.00000 0.47913 0.00000
33 0.59816 0.00000 0.70550 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.328, 5.298, 3.181): 6.076 -5.547
1 ( 2.197, 3.111, 3.735): 4.860 -4.592
2 ( 4.897, 5.522, 3.260): 4.845 -4.625
3 ( 4.885, 3.066, 4.635): 3.499 -2.959
4 ( 5.188, 3.624, 4.727): 5.088 -4.898
5 ( 5.092, 4.514, 3.892): 5.226 -5.058
6 ( 4.031, 4.670, 3.401): 5.153 -5.021
7 ( 3.277, 2.880, 4.228): 5.184 -5.000
8 ( 2.878, 4.989, 3.096): 6.164 -5.867
9 ( 3.414, 2.022, 5.076): 4.930 -4.600
10 ( 6.083, 4.458, 4.559): 4.941 -4.609
11 ( 5.404, 2.633, 5.376): 4.900 -4.600
12 ( 2.694, 5.734, 2.791): 6.063 -5.644
13 ( 3.138, 3.850, 3.569): 5.144 -5.002
14 ( 4.318, 2.834, 4.889): 5.095 -4.898
15 ( 2.387, 5.116, 2.691): 6.122 -5.595
16 ( 4.533, 4.727, 3.867): 3.448 -2.953
17 ( 3.098, 3.466, 4.156): 3.483 -2.982
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.175, 5.227, 2.912): 6.243 -5.740
1 ( 4.894, 5.538, 3.272): 4.856 -4.637
2 ( 2.181, 3.116, 3.748): 4.881 -4.616
3 ( 5.227, 3.608, 4.674): 5.130 -4.938
4 ( 4.311, 2.806, 4.858): 5.133 -4.943
5 ( 3.220, 3.004, 4.415): 5.132 -4.944
6 ( 3.122, 3.887, 3.627): 5.194 -5.059
7 ( 4.016, 4.700, 3.437): 5.189 -5.058
8 ( 2.830, 4.908, 2.838): 5.551 -5.092
9 ( 6.076, 4.459, 4.566): 4.931 -4.595
10 ( 4.923, 4.668, 4.210): 4.606 -4.339
11 ( 5.422, 2.608, 5.360): 4.914 -4.618
12 ( 2.691, 5.737, 2.782): 6.065 -5.653
13 ( 3.413, 2.032, 5.083): 4.922 -4.591
14 ( 5.165, 4.309, 3.755): 4.076 -3.712
15 ( 2.768, 5.099, 3.343): 5.499 -5.047
16 ( 3.558, 2.830, 4.253): 3.402 -2.903
--------------------------------------------------
Total SIC energy : 11.01124
Stabilizing potential: 0.00000
Center of Charge: [ 4.1040951 4.2513063 3.95266759]
Total Magnetic Moment: 1.000000
Spin contamination: 0.210462 electrons
Local Magnetic Moments:
0 -0.0988544681523
1 0.383256677915
2 -0.0692928369867
3 0.133751822407
4 0.116832499462
5 0.191120395365
6 0.00225978863921
7 -0.0108471340523
8 0.00147124486354
9 -0.00450408916583
10 -0.00588652765377
11 -0.00258581314698
12 0.363278440506
Forces in eV/Ang:
0 C 0.00244 0.07420 -0.02728
1 C -0.24913 0.23575 0.10925
2 C 0.01632 0.02738 0.02467
3 C -0.02728 0.06532 0.08146
4 C -0.13501 0.20804 0.09042
5 C 0.20981 0.01559 0.09708
6 H 0.04849 0.02797 -0.05781
7 H -0.19287 0.07640 -0.07867
8 H -0.00933 -0.30582 0.10815
9 H -0.12112 -0.07406 -0.04491
10 H 0.46799 -0.04439 0.20286
11 H -0.06062 0.00641 -0.01918
12 O 0.11808 -0.10272 -0.25127
Positions:
0 C 3.6614 2.5875 4.7605
1 C 4.9883 3.0055 4.9729
2 C 5.4574 4.2109 4.4106
3 C 4.6883 4.9210 3.5657
4 C 3.3683 4.4791 3.3947
5 C 2.8558 3.2699 3.9067
6 H 3.2828 1.7367 5.2882
7 H 5.6424 2.4342 5.6169
8 H 6.4110 4.6213 4.6666
9 H 5.0293 5.8521 3.1435
10 H 1.8327 3.0160 3.6588
11 H 2.8403 6.1169 2.6418
12 O 2.4818 5.2650 2.9190
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | C C |
| |H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 17:10:20 +0.61 -61.584531 0 14 +1.0000
iter: 2 17:10:31 -0.62 -1.39 -63.477742 0 5 +1.0000
iter: 3 17:10:42 -1.47 -1.34 -63.761673 0 6 +1.0000
iter: 4 17:10:59 -0.54 -1.27 -62.659708 0 8 +1.0000
iter: 5 17:11:10 -1.12 -2.07 -62.936542 0 6 +1.0000
iter: 6 17:11:21 -1.38 -2.07 -63.047906 0 6 +1.0000
iter: 7 17:11:38 -1.92 -1.74 -63.044009 0 5 +1.0000
iter: 8 17:11:48 -2.44 -1.83 -63.031244 0 6 +1.0000
iter: 9 17:11:59 -2.26 -1.89 -62.991439 0 6 +1.0000
iter: 10 17:12:10 -2.51 -2.12 -62.986620 0 5 +1.0000
iter: 11 17:12:21 -1.91 -2.31 -62.974142 0 6 +1.0000
iter: 12 17:12:32 -2.32 -2.32 -62.979696 0 6 +1.0000
iter: 13 17:12:43 -2.98 -2.77 -62.983422 0 4 +1.0000
iter: 14 17:12:54 -2.86 -2.63 -62.983446 0 6 +1.0000
iter: 15 17:13:05 -3.13 -2.64 -62.986043 0 5 +1.0000
iter: 16 17:13:29 -3.25 -2.49 -62.987528 0 5 +1.0000
iter: 17 17:13:40 -3.20 -2.44 -62.983973 0 5 +1.0000
iter: 18 17:13:58 -3.20 -2.62 -62.986999 0 5 +1.0000
iter: 19 17:14:09 -3.33 -2.51 -62.987906 0 4 +1.0000
iter: 20 17:14:20 -2.49 -2.44 -62.999759 0 5 +1.0000
iter: 21 17:14:31 -2.69 -2.20 -62.985104 0 6 +1.0000
iter: 22 17:14:41 -2.83 -2.39 -62.982010 0 5 +1.0000
iter: 23 17:14:52 -3.33 -2.48 -62.984977 0 4 +1.0000
iter: 24 17:15:03 -2.86 -2.46 -62.980668 0 5 +1.0000
iter: 25 17:15:15 -2.64 -2.78 -62.981378 0 5 +1.0000
iter: 26 17:15:25 -2.89 -2.85 -62.983532 0 4 +1.0000
iter: 27 17:15:43 -3.27 -2.64 -62.985156 0 5 +1.0000
iter: 28 17:16:01 -3.36 -2.64 -62.982916 0 5 +1.0000
iter: 29 17:16:12 -3.28 -2.82 -62.982004 0 4 +1.0000
iter: 30 17:16:23 -3.64 -2.99 -62.983338 0 5 +1.0000
iter: 31 17:16:52 -3.52 -2.92 -62.984713 0 5 +1.0000
iter: 32 17:17:03 -3.37 -2.75 -62.982342 0 5 +1.0000
iter: 33 17:17:14 -3.30 -2.99 -62.982115 0 4 +1.0000
iter: 34 17:17:25 -3.73 -3.01 -62.982816 0 4 +1.0000
iter: 35 17:17:42 -4.27 -3.06 -62.982995 0 4 +1.0000
iter: 36 17:18:12 -4.15 -3.11 -62.982795 0 4 +1.0000
iter: 37 17:18:23 -4.10 -3.18 -62.982907 0 4 +1.0000
iter: 38 17:18:44 -4.05 -3.27 -62.983121 0 4 +1.0000
iter: 39 17:18:55 -3.76 -3.18 -62.982777 0 5 +1.0000
iter: 40 17:19:05 -4.41 -3.47 -62.982983 0 3 +1.0000
iter: 41 17:19:16 -4.68 -3.47 -62.982968 0 4 +1.0000
iter: 42 17:19:55 -5.31 -3.58 -62.982973 0 3 +1.0000
iter: 43 17:20:16 -4.93 -3.62 -62.982936 0 3 +1.0000
iter: 44 17:20:27 -5.32 -3.64 -62.982992 0 3 +1.0000
iter: 45 17:20:38 -5.43 -3.72 -62.982990 0 3 +1.0000
iter: 46 17:20:48 -5.54 -3.78 -62.982947 0 3 +1.0000
iter: 47 17:20:52 -5.87 -3.76 -62.982987 0 3 +1.0000
iter: 48 17:20:55 -5.01 -3.80 -62.983018 0 3 +1.0000
iter: 49 17:21:06 -4.48 -3.68 -62.982948 0 4 +1.0000
iter: 50 17:21:17 -5.25 -3.79 -62.983024 0 3 +1.0000
iter: 51 17:21:28 -5.88 -4.12 -62.983023 0 2 +1.0000
iter: 52 17:21:32 -6.58 -4.18 -62.982976 0 1 +1.0000
iter: 53 17:21:35 -6.72 -4.16 -62.982995 0 2 +1.0000
iter: 54 17:21:39 -7.06 -4.11 -62.982964 0 1 +1.0000
iter: 55 17:21:49 -7.40 -4.10 -62.982963 0 1 +1.0000
------------------------------------
Converged After 55 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +76.978124
Potential: -81.997093
External: +0.000000
XC: -59.408426
Entropy (-ST): -0.000000
Local: +1.444432
-------------------------
Free Energy: -62.982963
Zero Kelvin: -62.982963
Fermi Level: -11.87013
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.87331 1.00000 -37.30252 1.00000
1 -30.73532 1.00000 -30.49341 1.00000
2 -28.02879 1.00000 -27.81122 1.00000
3 -27.57667 1.00000 -27.29571 1.00000
4 -25.04504 1.00000 -24.82237 1.00000
5 -24.02757 1.00000 -23.81152 1.00000
6 -22.59498 1.00000 -22.42446 1.00000
7 -20.94013 1.00000 -20.74867 1.00000
8 -20.52235 1.00000 -20.37643 1.00000
9 -19.61454 1.00000 -19.05902 1.00000
10 -19.05103 1.00000 -18.96559 1.00000
11 -18.97901 1.00000 -18.90464 1.00000
12 -18.27340 1.00000 -18.18698 1.00000
13 -17.35104 1.00000 -17.10895 1.00000
14 -16.61644 1.00000 -16.57039 1.00000
15 -16.18500 1.00000 -15.85171 1.00000
16 -13.66467 1.00000 -13.85854 1.00000
17 -13.09367 1.00000 -10.64660 0.00000
18 -6.95354 0.00000 -6.46150 0.00000
19 -6.67894 0.00000 -6.32624 0.00000
20 -3.75224 0.00000 -3.65693 0.00000
21 -3.41589 0.00000 -3.19292 0.00000
22 -2.84597 0.00000 -2.71794 0.00000
23 -2.48395 0.00000 -2.29196 0.00000
24 -1.70665 0.00000 -1.61962 0.00000
25 -1.59389 0.00000 -1.42193 0.00000
26 -1.36687 0.00000 -1.24722 0.00000
27 -0.67557 0.00000 -0.61943 0.00000
28 -0.52766 0.00000 -0.40758 0.00000
29 -0.32189 0.00000 -0.22918 0.00000
30 0.06032 0.00000 0.12893 0.00000
31 0.20130 0.00000 0.29463 0.00000
32 0.38948 0.00000 0.47791 0.00000
33 0.60497 0.00000 0.70976 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.332, 5.280, 3.176): 6.072 -5.543
1 ( 2.208, 3.098, 3.732): 4.861 -4.595
2 ( 4.897, 5.522, 3.268): 4.847 -4.627
3 ( 4.896, 3.078, 4.651): 3.509 -2.971
4 ( 5.183, 3.637, 4.753): 5.083 -4.890
5 ( 5.092, 4.520, 3.908): 5.228 -5.059
6 ( 4.035, 4.667, 3.406): 5.153 -5.022
7 ( 3.283, 2.879, 4.242): 5.184 -5.000
8 ( 2.881, 4.976, 3.090): 6.163 -5.866
9 ( 3.415, 2.032, 5.104): 4.930 -4.602
10 ( 6.080, 4.469, 4.579): 4.941 -4.608
11 ( 5.400, 2.650, 5.407): 4.897 -4.595
12 ( 2.690, 5.718, 2.785): 6.064 -5.647
13 ( 3.146, 3.842, 3.572): 5.145 -5.004
14 ( 4.317, 2.845, 4.914): 5.094 -4.896
15 ( 2.386, 5.098, 2.684): 6.129 -5.606
16 ( 4.528, 4.729, 3.872): 3.448 -2.952
17 ( 3.104, 3.458, 4.167): 3.483 -2.982
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.177, 5.206, 2.903): 6.243 -5.740
1 ( 4.894, 5.538, 3.279): 4.857 -4.639
2 ( 2.192, 3.103, 3.744): 4.882 -4.619
3 ( 5.225, 3.619, 4.696): 5.131 -4.938
4 ( 4.309, 2.818, 4.884): 5.132 -4.941
5 ( 3.220, 3.013, 4.436): 5.115 -4.924
6 ( 3.130, 3.879, 3.627): 5.194 -5.059
7 ( 4.019, 4.697, 3.442): 5.190 -5.059
8 ( 2.835, 4.894, 2.835): 5.565 -5.111
9 ( 6.073, 4.470, 4.586): 4.931 -4.594
10 ( 4.923, 4.673, 4.218): 4.636 -4.375
11 ( 5.420, 2.624, 5.390): 4.912 -4.614
12 ( 2.687, 5.721, 2.774): 6.065 -5.655
13 ( 3.414, 2.043, 5.111): 4.921 -4.591
14 ( 5.165, 4.311, 3.773): 4.043 -3.673
15 ( 2.766, 5.088, 3.339): 5.491 -5.039
16 ( 3.563, 2.824, 4.260): 3.426 -2.931
--------------------------------------------------
Total SIC energy : 10.99487
Stabilizing potential: 0.00000
Center of Charge: [ 4.10493705 4.25293533 3.96408576]
Total Magnetic Moment: 1.000000
Spin contamination: 0.210149 electrons
Local Magnetic Moments:
0 -0.0983224235805
1 0.384204860599
2 -0.0691753397095
3 0.134241436659
4 0.117604016253
5 0.189370705453
6 0.00226169974174
7 -0.0107666293997
8 0.00152165661448
9 -0.00449655575585
10 -0.0057466613137
11 -0.00251080641155
12 0.36181404085
Forces in eV/Ang:
0 C 0.03294 0.02977 -0.10558
1 C -0.25966 0.24028 0.15575
2 C 0.06372 -0.00506 -0.00774
3 C -0.01791 0.06307 0.07497
4 C -0.12505 0.21295 0.13149
5 C 0.18159 0.01898 0.10632
6 H 0.02140 0.02128 -0.05638
7 H -0.20373 0.10270 -0.10924
8 H -0.02690 -0.28759 0.09119
9 H -0.11711 -0.05582 -0.05577
10 H 0.44188 -0.04819 0.21589
11 H -0.01606 0.03134 -0.02806
12 O 0.08411 -0.06666 -0.26645
Positions:
0 C 3.6597 2.6020 4.7864
1 C 4.9846 3.0211 4.9965
2 C 5.4550 4.2222 4.4290
3 C 4.6886 4.9255 3.5765
4 C 3.3742 4.4754 3.3983
5 C 2.8679 3.2665 3.9143
6 H 3.2856 1.7489 5.3129
7 H 5.6316 2.4521 5.6510
8 H 6.4108 4.6225 4.6903
9 H 5.0270 5.8539 3.1482
10 H 1.8563 2.9976 3.6544
11 H 2.8305 6.1040 2.6325
12 O 2.4855 5.2495 2.9124
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | C C |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 17:22:14 +0.63 -61.489713 0 14 +1.0000
iter: 2 17:22:25 -0.58 -1.36 -63.571782 0 5 +1.0000
iter: 3 17:22:36 -1.42 -1.31 -63.905920 0 6 +1.0000
iter: 4 17:22:53 -0.46 -1.23 -62.588608 0 8 +1.0000
iter: 5 17:23:04 -1.06 -2.06 -62.951695 0 6 +1.0000
iter: 6 17:23:15 -1.27 -2.00 -63.097727 0 6 +1.0000
iter: 7 17:23:26 -1.68 -1.66 -63.047850 0 6 +1.0000
iter: 8 17:23:37 -2.26 -1.83 -63.047702 0 6 +1.0000
iter: 9 17:23:53 -2.69 -1.89 -63.035815 0 5 +1.0000
iter: 10 17:24:04 -2.23 -1.97 -63.001922 0 6 +1.0000
iter: 11 17:24:15 -2.14 -2.26 -63.006833 0 6 +1.0000
iter: 12 17:24:26 -1.94 -2.15 -62.991656 0 7 +1.0000
iter: 13 17:24:37 -2.38 -2.61 -62.999237 0 5 +1.0000
iter: 14 17:24:48 -2.47 -2.74 -63.003303 0 5 +1.0000
iter: 15 17:24:58 -2.60 -2.47 -63.009314 0 5 +1.0000
iter: 16 17:25:15 -2.91 -2.30 -63.007261 0 5 +1.0000
iter: 17 17:25:33 -3.41 -2.37 -63.005655 0 5 +1.0000
iter: 18 17:25:58 -3.77 -2.43 -63.006336 0 3 +1.0000
iter: 19 17:26:08 -3.95 -2.41 -63.006132 0 4 +1.0000
iter: 20 17:26:31 -2.53 -2.43 -62.997881 0 6 +1.0000
iter: 21 17:26:42 -3.03 -2.66 -63.001341 0 6 +1.0000
iter: 22 17:26:53 -3.47 -2.71 -63.002110 0 4 +1.0000
iter: 23 17:27:04 -3.63 -2.76 -63.002686 0 4 +1.0000
iter: 24 17:27:15 -3.17 -2.77 -63.004260 0 5 +1.0000
iter: 25 17:27:25 -3.79 -2.65 -63.004134 0 4 +1.0000
iter: 26 17:27:36 -3.46 -2.64 -63.004955 0 5 +1.0000
iter: 27 17:27:47 -4.02 -2.59 -63.005254 0 4 +1.0000
iter: 28 17:28:18 -3.96 -2.56 -63.004013 0 5 +1.0000
iter: 29 17:28:36 -2.73 -2.60 -63.011398 0 5 +1.0000
iter: 30 17:28:47 -2.59 -2.32 -62.999857 0 5 +1.0000
iter: 31 17:28:58 -3.31 -2.63 -63.003927 0 5 +1.0000
iter: 32 17:29:09 -2.52 -2.54 -62.998426 0 5 +1.0000
iter: 33 17:29:20 -2.98 -2.75 -63.002115 0 5 +1.0000
iter: 34 17:29:30 -3.79 -2.82 -63.002471 0 5 +1.0000
iter: 35 17:29:41 -3.41 -2.87 -63.001633 0 4 +1.0000
iter: 36 17:29:52 -3.12 -2.92 -63.002840 0 5 +1.0000
iter: 37 17:30:03 -3.71 -2.82 -63.002066 0 5 +1.0000
iter: 38 17:30:14 -3.25 -3.03 -63.001644 0 4 +1.0000
iter: 39 17:30:24 -3.03 -3.09 -63.002801 0 4 +1.0000
iter: 40 17:30:35 -3.35 -2.76 -63.002768 0 4 +1.0000
iter: 41 17:30:46 -3.21 -2.78 -63.001648 0 5 +1.0000
iter: 42 17:30:57 -3.86 -3.26 -63.002285 0 3 +1.0000
iter: 43 17:31:08 -4.30 -3.34 -63.002340 0 4 +1.0000
iter: 44 17:31:24 -4.46 -3.37 -63.002301 0 2 +1.0000
iter: 45 17:31:47 -4.99 -3.38 -63.002361 0 3 +1.0000
iter: 46 17:32:04 -4.44 -3.36 -63.002404 0 4 +1.0000
iter: 47 17:32:14 -4.74 -3.28 -63.002427 0 2 +1.0000
iter: 48 17:32:25 -5.01 -3.21 -63.002489 0 3 +1.0000
iter: 49 17:32:45 -5.46 -3.20 -63.002456 0 3 +1.0000
iter: 50 17:33:11 -4.53 -3.21 -63.002542 0 4 +1.0000
iter: 51 17:33:22 -4.34 -3.15 -63.002697 0 4 +1.0000
iter: 52 17:33:33 -4.56 -3.06 -63.002481 0 4 +1.0000
iter: 53 17:33:43 -3.76 -3.16 -63.002157 0 4 +1.0000
iter: 54 17:33:54 -4.01 -3.30 -63.002205 0 4 +1.0000
iter: 55 17:34:05 -4.52 -3.58 -63.002326 0 3 +1.0000
iter: 56 17:34:16 -4.92 -3.59 -63.002358 0 4 +1.0000
iter: 57 17:34:58 -4.57 -3.70 -63.002292 0 3 +1.0000
iter: 58 17:35:09 -4.80 -3.60 -63.002351 0 4 +1.0000
iter: 59 17:35:20 -5.14 -3.76 -63.002320 0 3 +1.0000
iter: 60 17:35:30 -4.92 -3.75 -63.002279 0 3 +1.0000
iter: 61 17:35:40 -5.64 -3.85 -63.002369 0 3 +1.0000
iter: 62 17:35:44 -5.83 -3.85 -63.002355 0 3 +1.0000
iter: 63 17:35:47 -4.92 -3.89 -63.002392 0 3 +1.0000
iter: 64 17:35:57 -5.56 -3.98 -63.002316 0 3 +1.0000
iter: 65 17:36:08 -6.16 -4.24 -63.002312 0 1 +1.0000
iter: 66 17:36:19 -6.30 -4.24 -63.002298 0 2 +1.0000
iter: 67 17:36:29 -6.42 -4.19 -63.002339 0 2 +1.0000
iter: 68 17:36:33 -6.24 -4.19 -63.002438 0 2 +1.0000
iter: 69 17:36:37 -6.85 -4.23 -63.002203 0 1 +1.0000
iter: 70 17:36:40 -5.86 -4.20 -63.002376 0 3 +1.0000
iter: 71 17:36:50 -6.21 -4.03 -63.002457 0 1 +1.0000
iter: 72 17:37:00 -6.34 -3.96 -63.002312 0 2 +1.0000
iter: 73 17:37:11 -6.32 -3.93 -63.002366 0 2 +1.0000
iter: 74 17:37:22 -5.54 -4.06 -63.002316 0 3 +1.0000
iter: 75 17:37:26 -6.11 -4.19 -63.002412 0 2 +1.0000
iter: 76 17:37:36 -6.15 -4.21 -63.002337 0 2 +1.0000
iter: 77 17:37:46 -6.18 -4.15 -63.002388 0 2 +1.0000
iter: 78 17:37:49 -6.97 -4.23 -63.002395 0 1 +1.0000
iter: 79 17:37:53 -6.46 -4.25 -63.002323 0 2 +1.0000
iter: 80 17:37:57 -6.89 -4.24 -63.002367 0 2 +1.0000
iter: 81 17:38:01 -6.66 -4.37 -63.002353 0 2 +1.0000
iter: 82 17:38:05 -6.75 -4.45 -63.002274 0 2 +1.0000
iter: 83 17:38:08 -7.04 -4.46 -63.002209 0 1 +1.0000
iter: 84 17:38:12 -7.40 -4.46 -63.002429 0 1 +1.0000
------------------------------------
Converged After 84 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.304361
Potential: -83.019682
External: +0.000000
XC: -59.732015
Entropy (-ST): -0.000000
Local: +1.444906
-------------------------
Free Energy: -63.002429
Zero Kelvin: -63.002429
Fermi Level: -11.87047
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.90670 1.00000 -37.34038 1.00000
1 -30.76885 1.00000 -30.52331 1.00000
2 -28.05062 1.00000 -27.82836 1.00000
3 -27.60127 1.00000 -27.31929 1.00000
4 -25.07907 1.00000 -24.84932 1.00000
5 -24.04746 1.00000 -23.83243 1.00000
6 -22.61216 1.00000 -22.44153 1.00000
7 -20.95637 1.00000 -20.76456 1.00000
8 -20.54498 1.00000 -20.39430 1.00000
9 -19.63846 1.00000 -19.09173 1.00000
10 -19.07487 1.00000 -18.98471 1.00000
11 -18.98639 1.00000 -18.91262 1.00000
12 -18.27112 1.00000 -18.18218 1.00000
13 -17.35905 1.00000 -17.11610 1.00000
14 -16.61564 1.00000 -16.57028 1.00000
15 -16.20918 1.00000 -15.87442 1.00000
16 -13.67758 1.00000 -13.90245 1.00000
17 -13.09693 1.00000 -10.64401 0.00000
18 -6.95376 0.00000 -6.45029 0.00000
19 -6.66529 0.00000 -6.32235 0.00000
20 -3.75234 0.00000 -3.65684 0.00000
21 -3.41886 0.00000 -3.19704 0.00000
22 -2.83837 0.00000 -2.71119 0.00000
23 -2.45601 0.00000 -2.26365 0.00000
24 -1.69870 0.00000 -1.61489 0.00000
25 -1.59861 0.00000 -1.42469 0.00000
26 -1.37264 0.00000 -1.25056 0.00000
27 -0.66262 0.00000 -0.60763 0.00000
28 -0.53438 0.00000 -0.41406 0.00000
29 -0.30026 0.00000 -0.20831 0.00000
30 0.07585 0.00000 0.14155 0.00000
31 0.19815 0.00000 0.29456 0.00000
32 0.38730 0.00000 0.47462 0.00000
33 0.62147 0.00000 0.72402 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.340, 5.265, 3.173): 6.066 -5.538
1 ( 2.226, 3.086, 3.732): 4.870 -4.609
2 ( 4.896, 5.525, 3.275): 4.849 -4.630
3 ( 4.910, 3.102, 4.665): 3.518 -2.982
4 ( 5.175, 3.654, 4.780): 5.078 -4.883
5 ( 5.091, 4.531, 3.927): 5.232 -5.065
6 ( 4.039, 4.666, 3.413): 5.156 -5.025
7 ( 3.291, 2.883, 4.256): 5.193 -5.009
8 ( 2.887, 4.964, 3.083): 6.166 -5.869
9 ( 3.415, 2.046, 5.130): 4.930 -4.603
10 ( 6.079, 4.475, 4.600): 4.942 -4.609
11 ( 5.393, 2.668, 5.437): 4.895 -4.592
12 ( 2.689, 5.703, 2.774): 6.069 -5.656
13 ( 3.156, 3.839, 3.580): 5.150 -5.010
14 ( 4.315, 2.860, 4.937): 5.099 -4.902
15 ( 2.385, 5.080, 2.681): 6.136 -5.614
16 ( 4.513, 4.733, 3.872): 3.446 -2.948
17 ( 3.112, 3.446, 4.189): 3.486 -2.987
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.181, 5.187, 2.895): 6.243 -5.741
1 ( 4.893, 5.541, 3.287): 4.859 -4.641
2 ( 2.210, 3.091, 3.743): 4.890 -4.631
3 ( 5.221, 3.632, 4.717): 5.134 -4.941
4 ( 4.305, 2.835, 4.912): 5.136 -4.943
5 ( 3.219, 3.029, 4.464): 5.098 -4.903
6 ( 3.138, 3.875, 3.633): 5.196 -5.061
7 ( 4.022, 4.698, 3.451): 5.193 -5.063
8 ( 2.842, 4.881, 2.834): 5.579 -5.130
9 ( 6.072, 4.477, 4.607): 4.933 -4.596
10 ( 4.924, 4.682, 4.228): 4.664 -4.408
11 ( 5.413, 2.641, 5.420): 4.910 -4.611
12 ( 2.685, 5.706, 2.765): 6.070 -5.663
13 ( 3.414, 2.056, 5.137): 4.921 -4.592
14 ( 5.163, 4.316, 3.791): 4.013 -3.637
15 ( 2.768, 5.079, 3.335): 5.487 -5.035
16 ( 3.569, 2.822, 4.266): 3.467 -2.981
--------------------------------------------------
Total SIC energy : 10.96497
Stabilizing potential: 0.00000
Center of Charge: [ 4.10613315 4.25814648 3.97471072]
Total Magnetic Moment: 1.000000
Spin contamination: 0.208357 electrons
Local Magnetic Moments:
0 -0.0974582863309
1 0.385401163376
2 -0.0685558314155
3 0.134565561468
4 0.118134362882
5 0.187121278646
6 0.00222392270662
7 -0.0106506157149
8 0.00159334310447
9 -0.00449669834619
10 -0.00553677809454
11 -0.00245357664069
12 0.36011215436
Forces in eV/Ang:
0 C 0.16739 -0.14704 -0.06184
1 C -0.18998 0.22516 0.27002
2 C 0.09739 -0.06372 0.03405
3 C 0.02980 0.10469 0.05219
4 C -0.06747 0.19322 0.14131
5 C 0.07611 0.07452 0.04753
6 H -0.00541 0.00570 -0.02436
7 H -0.16917 0.13592 -0.16907
8 H -0.02757 -0.21166 0.06168
9 H -0.09824 -0.03461 -0.05838
10 H 0.28138 -0.05956 0.17655
11 H 0.05552 0.10003 -0.05967
12 O -0.07370 -0.08538 -0.28642
Positions:
0 C 3.6615 2.6131 4.8114
1 C 4.9826 3.0379 5.0238
2 C 5.4535 4.2339 4.4490
3 C 4.6887 4.9283 3.5852
4 C 3.3788 4.4701 3.3987
5 C 2.8788 3.2603 3.9180
6 H 3.2914 1.7603 5.3425
7 H 5.6239 2.4727 5.6843
8 H 6.4091 4.6315 4.7127
9 H 5.0239 5.8535 3.1476
10 H 1.8764 2.9763 3.6470
11 H 2.8258 6.0909 2.6218
12 O 2.4883 5.2347 2.9020
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | C C |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 17:38:37 +0.66 -61.404814 0 14 +1.0000
iter: 2 17:38:48 -0.56 -1.36 -63.591682 0 5 +1.0000
iter: 3 17:38:59 -1.41 -1.31 -63.924878 0 6 +1.0000
iter: 4 17:39:16 -0.47 -1.24 -62.624649 0 8 +1.0000
iter: 5 17:39:27 -1.06 -2.06 -62.963238 0 6 +1.0000
iter: 6 17:39:38 -1.32 -2.03 -63.093924 0 6 +1.0000
iter: 7 17:39:55 -1.82 -1.71 -63.079868 0 5 +1.0000
iter: 8 17:40:05 -2.34 -1.82 -63.063965 0 6 +1.0000
iter: 9 17:40:16 -2.41 -1.89 -63.033367 0 5 +1.0000
iter: 10 17:40:27 -2.52 -2.06 -63.022117 0 5 +1.0000
iter: 11 17:40:38 -1.89 -2.24 -63.001388 0 6 +1.0000
iter: 12 17:40:49 -2.35 -2.49 -63.014165 0 6 +1.0000
iter: 13 17:41:00 -3.01 -2.60 -63.015254 0 5 +1.0000
iter: 14 17:41:11 -2.61 -2.70 -63.016846 0 6 +1.0000
iter: 15 17:41:21 -2.83 -2.55 -63.017073 0 5 +1.0000
iter: 16 17:41:39 -2.96 -2.60 -63.018735 0 5 +1.0000
iter: 17 17:41:50 -3.18 -2.50 -63.020403 0 6 +1.0000
iter: 18 17:42:01 -3.39 -2.49 -63.020316 0 4 +1.0000
iter: 19 17:42:24 -3.60 -2.47 -63.021616 0 4 +1.0000
iter: 20 17:42:35 -3.19 -2.44 -63.017069 0 5 +1.0000
iter: 21 17:42:45 -3.64 -2.54 -63.017210 0 4 +1.0000
iter: 22 17:42:56 -3.98 -2.59 -63.017214 0 4 +1.0000
iter: 23 17:43:07 -3.08 -2.63 -63.015625 0 5 +1.0000
iter: 24 17:43:18 -3.12 -2.59 -63.016449 0 5 +1.0000
iter: 25 17:43:29 -3.53 -2.68 -63.015224 0 5 +1.0000
iter: 26 17:43:39 -3.49 -2.82 -63.014952 0 4 +1.0000
iter: 27 17:43:50 -3.80 -2.89 -63.015678 0 4 +1.0000
iter: 28 17:44:01 -3.45 -2.94 -63.015539 0 5 +1.0000
iter: 29 17:44:12 -3.95 -2.83 -63.015742 0 4 +1.0000
iter: 30 17:44:41 -3.64 -2.92 -63.015776 0 4 +1.0000
iter: 31 17:44:52 -4.37 -2.97 -63.015950 0 3 +1.0000
iter: 32 17:45:17 -3.85 -2.97 -63.015680 0 4 +1.0000
iter: 33 17:45:27 -4.20 -2.97 -63.015790 0 4 +1.0000
iter: 34 17:45:45 -3.84 -2.98 -63.015816 0 4 +1.0000
iter: 35 17:45:56 -3.99 -3.00 -63.015696 0 4 +1.0000
iter: 36 17:46:07 -4.48 -3.17 -63.015754 0 3 +1.0000
iter: 37 17:46:17 -4.81 -3.16 -63.015770 0 4 +1.0000
iter: 38 17:46:37 -5.15 -3.18 -63.015778 0 3 +1.0000
iter: 39 17:46:57 -4.99 -3.17 -63.015765 0 4 +1.0000
iter: 40 17:47:08 -4.08 -3.21 -63.015848 0 4 +1.0000
iter: 41 17:47:18 -4.35 -3.12 -63.015791 0 4 +1.0000
iter: 42 17:47:39 -4.38 -3.25 -63.015933 0 4 +1.0000
iter: 43 17:48:02 -4.17 -3.13 -63.015864 0 4 +1.0000
iter: 44 17:48:13 -4.60 -3.23 -63.015946 0 3 +1.0000
iter: 45 17:48:49 -4.75 -3.20 -63.016010 0 4 +1.0000
iter: 46 17:49:00 -4.33 -3.14 -63.015836 0 4 +1.0000
iter: 47 17:49:11 -4.42 -3.21 -63.015781 0 4 +1.0000
iter: 48 17:49:21 -4.55 -3.32 -63.015934 0 4 +1.0000
iter: 49 17:49:32 -4.13 -3.16 -63.015725 0 4 +1.0000
iter: 50 17:49:43 -3.85 -3.34 -63.015907 0 5 +1.0000
iter: 51 17:49:54 -4.20 -3.19 -63.016069 0 3 +1.0000
iter: 52 17:50:05 -4.36 -3.11 -63.015775 0 4 +1.0000
iter: 53 17:50:15 -4.26 -3.30 -63.015687 0 4 +1.0000
iter: 54 17:50:26 -4.77 -3.45 -63.015781 0 4 +1.0000
iter: 55 17:50:37 -5.03 -3.61 -63.015790 0 3 +1.0000
iter: 56 17:50:48 -5.55 -3.75 -63.015814 0 2 +1.0000
iter: 57 17:51:05 -5.76 -3.82 -63.015804 0 3 +1.0000
iter: 58 17:51:16 -5.24 -3.87 -63.015791 0 3 +1.0000
iter: 59 17:51:26 -5.61 -3.93 -63.015813 0 2 +1.0000
iter: 60 17:51:37 -5.78 -3.94 -63.015814 0 3 +1.0000
iter: 61 17:51:48 -6.21 -4.00 -63.015845 0 2 +1.0000
iter: 62 17:51:58 -6.13 -4.09 -63.015860 0 2 +1.0000
iter: 63 17:52:08 -6.21 -4.11 -63.015781 0 2 +1.0000
iter: 64 17:52:12 -6.42 -4.18 -63.015785 0 1 +1.0000
iter: 65 17:52:22 -6.15 -4.19 -63.015838 0 2 +1.0000
iter: 66 17:52:26 -6.24 -4.18 -63.015769 0 2 +1.0000
iter: 67 17:52:30 -6.58 -4.31 -63.015791 0 1 +1.0000
iter: 68 17:52:34 -6.38 -4.29 -63.015828 0 2 +1.0000
iter: 69 17:52:37 -6.58 -4.32 -63.015794 0 2 +1.0000
iter: 70 17:52:41 -6.75 -4.40 -63.015839 0 1 +1.0000
iter: 71 17:52:51 -7.00 -4.36 -63.015803 0 1 +1.0000
iter: 72 17:52:55 -7.06 -4.36 -63.015796 0 2 +1.0000
iter: 73 17:52:59 -7.74 -4.41 -63.015823 0 1 +1.0000
------------------------------------
Converged After 73 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.586167
Potential: -83.230913
External: +0.000000
XC: -59.810958
Entropy (-ST): -0.000000
Local: +1.439881
-------------------------
Free Energy: -63.015823
Zero Kelvin: -63.015823
Fermi Level: -11.87563
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.92230 1.00000 -37.35434 1.00000
1 -30.77781 1.00000 -30.53269 1.00000
2 -28.04811 1.00000 -27.82727 1.00000
3 -27.62061 1.00000 -27.33930 1.00000
4 -25.09156 1.00000 -24.86256 1.00000
5 -24.06041 1.00000 -23.84777 1.00000
6 -22.61378 1.00000 -22.44457 1.00000
7 -20.96999 1.00000 -20.78222 1.00000
8 -20.55641 1.00000 -20.40441 1.00000
9 -19.65156 1.00000 -19.09919 1.00000
10 -19.07896 1.00000 -18.98999 1.00000
11 -18.99814 1.00000 -18.92376 1.00000
12 -18.27487 1.00000 -18.18863 1.00000
13 -17.36957 1.00000 -17.12816 1.00000
14 -16.62108 1.00000 -16.57593 1.00000
15 -16.21566 1.00000 -15.87122 1.00000
16 -13.67645 1.00000 -13.90026 1.00000
17 -13.10208 1.00000 -10.64918 0.00000
18 -6.95517 0.00000 -6.45969 0.00000
19 -6.67325 0.00000 -6.32206 0.00000
20 -3.76438 0.00000 -3.66666 0.00000
21 -3.43440 0.00000 -3.21272 0.00000
22 -2.83642 0.00000 -2.70950 0.00000
23 -2.43194 0.00000 -2.24150 0.00000
24 -1.68827 0.00000 -1.60922 0.00000
25 -1.60304 0.00000 -1.42866 0.00000
26 -1.37700 0.00000 -1.25166 0.00000
27 -0.66278 0.00000 -0.60999 0.00000
28 -0.54352 0.00000 -0.42319 0.00000
29 -0.29734 0.00000 -0.20652 0.00000
30 0.08823 0.00000 0.15030 0.00000
31 0.18961 0.00000 0.29033 0.00000
32 0.38056 0.00000 0.46593 0.00000
33 0.62627 0.00000 0.72659 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.341, 5.251, 3.164): 6.074 -5.549
1 ( 2.242, 3.071, 3.729): 4.874 -4.616
2 ( 4.895, 5.526, 3.279): 4.850 -4.631
3 ( 4.915, 3.120, 4.689): 3.520 -2.984
4 ( 5.171, 3.670, 4.805): 5.078 -4.882
5 ( 5.091, 4.539, 3.942): 5.229 -5.061
6 ( 4.043, 4.664, 3.418): 5.156 -5.026
7 ( 3.299, 2.884, 4.270): 5.191 -5.006
8 ( 2.891, 4.953, 3.074): 6.163 -5.866
9 ( 3.419, 2.058, 5.158): 4.928 -4.603
10 ( 6.077, 4.486, 4.621): 4.944 -4.610
11 ( 5.388, 2.687, 5.468): 4.900 -4.595
12 ( 2.689, 5.689, 2.762): 6.070 -5.658
13 ( 3.165, 3.833, 3.583): 5.150 -5.010
14 ( 4.313, 2.875, 4.963): 5.103 -4.905
15 ( 2.390, 5.064, 2.671): 6.135 -5.614
16 ( 4.507, 4.737, 3.878): 3.445 -2.947
17 ( 3.118, 3.442, 4.201): 3.488 -2.990
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.185, 5.170, 2.884): 6.243 -5.742
1 ( 4.891, 5.542, 3.290): 4.860 -4.642
2 ( 2.226, 3.075, 3.739): 4.894 -4.639
3 ( 5.218, 3.648, 4.742): 5.136 -4.942
4 ( 4.303, 2.851, 4.940): 5.139 -4.946
5 ( 3.222, 3.036, 4.481): 5.086 -4.889
6 ( 3.146, 3.868, 3.634): 5.196 -5.062
7 ( 4.024, 4.697, 3.457): 5.195 -5.065
8 ( 2.848, 4.868, 2.828): 5.589 -5.143
9 ( 6.069, 4.489, 4.629): 4.934 -4.597
10 ( 4.925, 4.691, 4.235): 4.695 -4.444
11 ( 5.408, 2.661, 5.451): 4.914 -4.614
12 ( 2.685, 5.692, 2.753): 6.075 -5.671
13 ( 3.418, 2.068, 5.165): 4.919 -4.591
14 ( 5.163, 4.318, 3.812): 3.973 -3.590
15 ( 2.769, 5.069, 3.328): 5.477 -5.022
16 ( 3.579, 2.822, 4.281): 3.481 -2.998
--------------------------------------------------
Total SIC energy : 10.95321
Stabilizing potential: 0.00000
Center of Charge: [ 4.10758836 4.2604692 3.98506488]
Total Magnetic Moment: 1.000000
Spin contamination: 0.207931 electrons
Local Magnetic Moments:
0 -0.0973561428717
1 0.383938218076
2 -0.0681075865979
3 0.13538881051
4 0.118627895159
5 0.187027385939
6 0.00225732872186
7 -0.0104445020328
8 0.00166856906668
9 -0.00449038111036
10 -0.00539657273635
11 -0.00224419987334
12 0.35913117775
Forces in eV/Ang:
0 C 0.15341 -0.19564 -0.14634
1 C -0.20464 0.23427 0.25905
2 C 0.07535 -0.03270 -0.01451
3 C 0.08549 0.10030 0.06209
4 C -0.03083 0.15910 0.14997
5 C 0.06885 0.03852 0.10369
6 H -0.03038 0.01307 -0.03368
7 H -0.10441 0.11821 -0.15055
8 H -0.02168 -0.16653 0.06100
9 H -0.07661 -0.03330 -0.04313
10 H 0.19810 -0.06312 0.15796
11 H 0.09155 0.13942 -0.08707
12 O -0.08124 -0.16465 -0.30676
Positions:
0 C 3.6636 2.6218 4.8317
1 C 4.9800 3.0549 5.0486
2 C 5.4515 4.2458 4.4647
3 C 4.6890 4.9303 3.5894
4 C 3.3832 4.4634 3.3955
5 C 2.8891 3.2530 3.9200
6 H 3.2963 1.7708 5.3695
7 H 5.6170 2.4945 5.7172
8 H 6.4061 4.6423 4.7340
9 H 5.0198 5.8522 3.1420
10 H 1.8945 2.9556 3.6392
11 H 2.8216 6.0771 2.6089
12 O 2.4907 5.2184 2.8872
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | C C |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 17:53:24 +0.69 -61.428774 0 14 +1.0000
iter: 2 17:53:35 -0.57 -1.38 -63.565812 0 5 +1.0000
iter: 3 17:53:46 -1.44 -1.34 -63.870306 0 6 +1.0000
iter: 4 17:54:09 -0.50 -1.26 -62.701320 0 8 +1.0000
iter: 5 17:54:20 -1.10 -2.08 -62.980447 0 6 +1.0000
iter: 6 17:54:31 -1.45 -2.09 -63.078882 0 6 +1.0000
iter: 7 17:54:48 -2.07 -1.80 -63.095654 0 4 +1.0000
iter: 8 17:54:59 -2.61 -1.82 -63.091809 0 6 +1.0000
iter: 9 17:55:10 -1.93 -1.84 -63.022501 0 6 +1.0000
iter: 10 17:55:20 -2.40 -2.21 -63.027264 0 5 +1.0000
iter: 11 17:55:31 -2.16 -2.41 -63.024594 0 6 +1.0000
iter: 12 17:55:42 -2.65 -2.35 -63.028934 0 5 +1.0000
iter: 13 17:55:53 -2.84 -2.50 -63.030514 0 5 +1.0000
iter: 14 17:56:04 -2.99 -2.48 -63.028888 0 5 +1.0000
iter: 15 17:56:36 -2.50 -2.67 -63.037419 0 6 +1.0000
iter: 16 17:56:46 -2.28 -2.34 -63.023534 0 7 +1.0000
iter: 17 17:56:57 -2.89 -2.72 -63.027394 0 5 +1.0000
iter: 18 17:57:15 -3.42 -2.81 -63.029003 0 5 +1.0000
iter: 19 17:57:26 -3.37 -2.77 -63.028200 0 5 +1.0000
iter: 20 17:57:51 -2.97 -2.95 -63.028552 0 5 +1.0000
iter: 21 17:58:01 -3.28 -2.92 -63.028511 0 5 +1.0000
iter: 22 17:58:12 -4.17 -3.42 -63.028748 0 3 +1.0000
iter: 23 17:58:23 -4.37 -3.43 -63.028763 0 4 +1.0000
iter: 24 17:58:34 -4.71 -3.41 -63.028786 0 4 +1.0000
iter: 25 17:58:52 -4.88 -3.49 -63.028799 0 3 +1.0000
iter: 26 17:59:30 -4.55 -3.45 -63.028859 0 4 +1.0000
iter: 27 17:59:51 -4.94 -3.31 -63.028843 0 3 +1.0000
iter: 28 18:00:20 -5.09 -3.31 -63.028783 0 3 +1.0000
iter: 29 18:00:31 -5.74 -3.42 -63.028816 0 2 +1.0000
iter: 30 18:00:42 -5.20 -3.43 -63.028778 0 3 +1.0000
iter: 31 18:00:53 -4.64 -3.52 -63.028843 0 4 +1.0000
iter: 32 18:01:14 -4.87 -3.40 -63.028769 0 4 +1.0000
iter: 33 18:01:25 -4.07 -3.62 -63.028766 0 4 +1.0000
iter: 34 18:01:35 -4.59 -3.38 -63.028796 0 4 +1.0000
iter: 35 18:01:56 -5.46 -3.61 -63.028777 0 2 +1.0000
iter: 36 18:02:14 -5.83 -3.58 -63.028805 0 1 +1.0000
iter: 37 18:02:25 -5.85 -3.54 -63.028804 0 3 +1.0000
iter: 38 18:02:29 -5.38 -3.62 -63.028807 0 3 +1.0000
iter: 39 18:02:32 -5.68 -3.54 -63.028813 0 3 +1.0000
iter: 40 18:02:36 -5.66 -3.64 -63.028808 0 3 +1.0000
iter: 41 18:02:40 -4.70 -3.55 -63.028772 0 4 +1.0000
iter: 42 18:03:12 -5.37 -3.84 -63.028768 0 3 +1.0000
iter: 43 18:03:15 -5.21 -3.81 -63.028777 0 3 +1.0000
iter: 44 18:03:26 -4.51 -3.61 -63.028770 0 4 +1.0000
iter: 45 18:03:37 -5.19 -3.94 -63.028762 0 3 +1.0000
iter: 46 18:03:41 -6.17 -4.27 -63.028822 0 1 +1.0000
iter: 47 18:03:51 -6.39 -4.26 -63.028802 0 2 +1.0000
iter: 48 18:03:55 -6.01 -4.26 -63.028799 0 2 +1.0000
iter: 49 18:03:58 -6.31 -4.13 -63.028784 0 2 +1.0000
iter: 50 18:04:02 -6.34 -4.15 -63.028805 0 2 +1.0000
iter: 51 18:04:12 -6.56 -4.06 -63.028781 0 2 +1.0000
iter: 52 18:04:16 -6.74 -4.06 -63.028815 0 2 +1.0000
iter: 53 18:04:20 -6.88 -4.04 -63.028773 0 2 +1.0000
iter: 54 18:04:24 -6.47 -4.08 -63.028799 0 2 +1.0000
iter: 55 18:04:27 -6.89 -4.12 -63.028807 0 2 +1.0000
iter: 56 18:04:31 -6.04 -4.05 -63.028785 0 3 +1.0000
iter: 57 18:04:42 -6.16 -4.16 -63.028799 0 3 +1.0000
iter: 58 18:04:46 -6.73 -4.22 -63.028778 0 2 +1.0000
iter: 59 18:04:50 -5.50 -4.27 -63.028783 0 3 +1.0000
iter: 60 18:05:00 -5.57 -4.00 -63.028805 0 3 +1.0000
iter: 61 18:05:03 -6.20 -4.34 -63.028792 0 2 +1.0000
iter: 62 18:05:07 -6.57 -4.30 -63.028774 0 2 +1.0000
iter: 63 18:05:11 -7.38 -4.38 -63.028802 0 1 +1.0000
iter: 64 18:05:15 -7.02 -4.37 -63.028786 0 2 +1.0000
iter: 65 18:05:19 -7.49 -4.41 -63.028834 0 1 +1.0000
------------------------------------
Converged After 65 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.559483
Potential: -83.204023
External: +0.000000
XC: -59.816237
Entropy (-ST): -0.000000
Local: +1.431943
-------------------------
Free Energy: -63.028834
Zero Kelvin: -63.028834
Fermi Level: -11.87911
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.93044 1.00000 -37.36182 1.00000
1 -30.78146 1.00000 -30.53921 1.00000
2 -28.04414 1.00000 -27.82736 1.00000
3 -27.63225 1.00000 -27.35185 1.00000
4 -25.09757 1.00000 -24.87256 1.00000
5 -24.06781 1.00000 -23.85685 1.00000
6 -22.61114 1.00000 -22.44387 1.00000
7 -20.97768 1.00000 -20.79128 1.00000
8 -20.56300 1.00000 -20.41085 1.00000
9 -19.65481 1.00000 -19.10079 1.00000
10 -19.08436 1.00000 -18.99868 1.00000
11 -19.00274 1.00000 -18.92546 1.00000
12 -18.27756 1.00000 -18.19305 1.00000
13 -17.37500 1.00000 -17.13723 1.00000
14 -16.62332 1.00000 -16.57801 1.00000
15 -16.22032 1.00000 -15.86568 1.00000
16 -13.67911 1.00000 -13.89030 1.00000
17 -13.10540 1.00000 -10.65282 0.00000
18 -6.96049 0.00000 -6.46788 0.00000
19 -6.68008 0.00000 -6.32480 0.00000
20 -3.77976 0.00000 -3.67973 0.00000
21 -3.44574 0.00000 -3.22555 0.00000
22 -2.83932 0.00000 -2.71235 0.00000
23 -2.41439 0.00000 -2.22483 0.00000
24 -1.68481 0.00000 -1.60972 0.00000
25 -1.60807 0.00000 -1.43371 0.00000
26 -1.38460 0.00000 -1.25688 0.00000
27 -0.66640 0.00000 -0.61599 0.00000
28 -0.55423 0.00000 -0.43384 0.00000
29 -0.30093 0.00000 -0.21049 0.00000
30 0.09560 0.00000 0.15366 0.00000
31 0.18092 0.00000 0.28751 0.00000
32 0.37031 0.00000 0.45297 0.00000
33 0.62728 0.00000 0.72614 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.324, 5.231, 3.138): 6.099 -5.579
1 ( 2.257, 3.055, 3.725): 4.877 -4.621
2 ( 4.893, 5.526, 3.277): 4.851 -4.631
3 ( 4.917, 3.136, 4.710): 3.521 -2.985
4 ( 5.168, 3.686, 4.826): 5.077 -4.880
5 ( 5.091, 4.546, 3.953): 5.225 -5.057
6 ( 4.046, 4.661, 3.418): 5.155 -5.025
7 ( 3.308, 2.883, 4.280): 5.189 -5.004
8 ( 2.892, 4.943, 3.072): 6.164 -5.868
9 ( 3.422, 2.068, 5.182): 4.926 -4.601
10 ( 6.074, 4.498, 4.640): 4.944 -4.610
11 ( 5.383, 2.708, 5.498): 4.900 -4.594
12 ( 2.689, 5.676, 2.753): 6.069 -5.659
13 ( 3.173, 3.825, 3.582): 5.148 -5.009
14 ( 4.312, 2.889, 4.986): 5.106 -4.907
15 ( 2.415, 5.046, 2.651): 6.110 -5.586
16 ( 4.502, 4.741, 3.881): 3.446 -2.948
17 ( 3.123, 3.439, 4.208): 3.491 -2.993
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.190, 5.149, 2.860): 6.239 -5.736
1 ( 4.889, 5.541, 3.288): 4.860 -4.642
2 ( 2.241, 3.059, 3.735): 4.896 -4.644
3 ( 5.215, 3.663, 4.763): 5.137 -4.942
4 ( 4.302, 2.866, 4.963): 5.142 -4.948
5 ( 3.225, 3.037, 4.489): 5.089 -4.893
6 ( 3.154, 3.860, 3.633): 5.195 -5.061
7 ( 4.026, 4.695, 3.458): 5.195 -5.066
8 ( 2.857, 4.854, 2.824): 5.618 -5.181
9 ( 6.066, 4.501, 4.648): 4.933 -4.597
10 ( 4.925, 4.699, 4.240): 4.712 -4.464
11 ( 5.403, 2.681, 5.481): 4.914 -4.612
12 ( 2.685, 5.676, 2.738): 6.078 -5.677
13 ( 3.421, 2.079, 5.189): 4.916 -4.589
14 ( 5.162, 4.323, 3.826): 3.951 -3.564
15 ( 2.761, 5.060, 3.320): 5.448 -4.989
16 ( 3.589, 2.824, 4.300): 3.478 -2.994
--------------------------------------------------
Total SIC energy : 10.94443
Stabilizing potential: 0.00000
Center of Charge: [ 4.10864095 4.26143692 3.99332915]
Total Magnetic Moment: 1.000000
Spin contamination: 0.207492 electrons
Local Magnetic Moments:
0 -0.0973668186168
1 0.382633412624
2 -0.0675611869223
3 0.13532535319
4 0.118986501167
5 0.187550693068
6 0.00228641895959
7 -0.0103484606703
8 0.0016929677295
9 -0.00446771846834
10 -0.00530436683125
11 -0.00218965436203
12 0.358762859134
Forces in eV/Ang:
0 C 0.14278 -0.20245 -0.15610
1 C -0.17367 0.22121 0.26831
2 C 0.05613 -0.03058 -0.03437
3 C 0.10656 0.08132 0.07199
4 C -0.01070 0.13330 0.18207
5 C 0.03728 0.03484 0.09989
6 H -0.03766 0.03234 -0.05531
7 H -0.08244 0.14429 -0.14746
8 H -0.03021 -0.12809 0.04391
9 H -0.05292 -0.02753 -0.02500
10 H 0.14100 -0.04625 0.14573
11 H 0.11507 0.17788 -0.09378
12 O 0.01458 -0.20367 -0.43806
Positions:
0 C 3.6654 2.6309 4.8525
1 C 4.9771 3.0720 5.0737
2 C 5.4495 4.2577 4.4811
3 C 4.6892 4.9326 3.5940
4 C 3.3876 4.4570 3.3928
5 C 2.8996 3.2460 3.9225
6 H 3.3011 1.7812 5.3963
7 H 5.6098 2.5161 5.7500
8 H 6.4033 4.6524 4.7557
9 H 5.0157 5.8510 3.1368
10 H 1.9131 2.9350 3.6315
11 H 2.8169 6.0631 2.5955
12 O 2.4928 5.2022 2.8732
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | C C |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 18:05:44 +0.68 -61.452092 0 14 +1.0000
iter: 2 18:05:55 -0.57 -1.38 -63.580587 0 5 +1.0000
iter: 3 18:06:06 -1.45 -1.33 -63.886456 0 6 +1.0000
iter: 4 18:06:29 -0.49 -1.26 -62.705069 0 8 +1.0000
iter: 5 18:06:40 -1.10 -2.10 -62.995886 0 6 +1.0000
iter: 6 18:06:51 -1.44 -2.08 -63.095865 0 6 +1.0000
iter: 7 18:07:08 -2.04 -1.79 -63.108504 0 5 +1.0000
iter: 8 18:07:18 -2.57 -1.82 -63.094901 0 6 +1.0000
iter: 9 18:07:29 -2.03 -1.88 -63.038997 0 6 +1.0000
iter: 10 18:07:40 -2.46 -2.22 -63.042331 0 5 +1.0000
iter: 11 18:07:51 -2.12 -2.40 -63.038330 0 6 +1.0000
iter: 12 18:08:02 -2.64 -2.32 -63.042479 0 5 +1.0000
iter: 13 18:08:13 -2.87 -2.52 -63.043558 0 5 +1.0000
iter: 14 18:08:24 -3.08 -2.56 -63.043177 0 5 +1.0000
iter: 15 18:08:41 -3.24 -2.65 -63.045133 0 5 +1.0000
iter: 16 18:08:52 -3.43 -2.58 -63.044451 0 5 +1.0000
iter: 17 18:09:10 -3.66 -2.57 -63.044803 0 5 +1.0000
iter: 18 18:09:21 -2.59 -2.58 -63.039343 0 6 +1.0000
iter: 19 18:09:32 -3.31 -2.83 -63.042033 0 5 +1.0000
iter: 20 18:09:42 -3.72 -3.01 -63.042528 0 4 +1.0000
iter: 21 18:09:53 -3.96 -2.99 -63.042886 0 4 +1.0000
iter: 22 18:10:04 -4.28 -2.93 -63.042715 0 4 +1.0000
iter: 23 18:10:25 -3.24 -3.00 -63.041786 0 5 +1.0000
iter: 24 18:10:36 -3.91 -3.28 -63.042338 0 4 +1.0000
iter: 25 18:10:47 -4.42 -3.51 -63.042435 0 3 +1.0000
iter: 26 18:10:58 -4.73 -3.51 -63.042496 0 3 +1.0000
iter: 27 18:11:15 -4.41 -3.46 -63.042607 0 3 +1.0000
iter: 28 18:11:40 -4.54 -3.29 -63.042647 0 3 +1.0000
iter: 29 18:11:58 -4.35 -3.14 -63.042438 0 4 +1.0000
iter: 30 18:12:09 -5.15 -3.30 -63.042531 0 3 +1.0000
iter: 31 18:12:25 -4.83 -3.32 -63.042687 0 4 +1.0000
iter: 32 18:12:42 -5.15 -3.18 -63.042578 0 4 +1.0000
iter: 33 18:12:52 -3.89 -3.22 -63.042268 0 4 +1.0000
iter: 34 18:13:02 -4.37 -3.46 -63.042433 0 3 +1.0000
iter: 35 18:13:13 -4.60 -3.41 -63.042466 0 3 +1.0000
iter: 36 18:13:24 -3.86 -3.39 -63.042493 0 4 +1.0000
iter: 37 18:13:35 -3.92 -3.36 -63.042772 0 4 +1.0000
iter: 38 18:13:46 -4.08 -3.09 -63.042432 0 4 +1.0000
iter: 39 18:13:56 -4.60 -3.35 -63.042677 0 4 +1.0000
iter: 40 18:14:06 -4.27 -3.19 -63.042384 0 4 +1.0000
iter: 41 18:14:17 -4.51 -3.51 -63.042406 0 3 +1.0000
iter: 42 18:14:28 -4.84 -3.57 -63.042487 0 4 +1.0000
iter: 43 18:14:39 -5.34 -3.55 -63.042511 0 3 +1.0000
iter: 44 18:14:49 -4.97 -3.50 -63.042424 0 3 +1.0000
iter: 45 18:14:59 -4.59 -3.63 -63.042410 0 3 +1.0000
iter: 46 18:15:10 -4.93 -3.64 -63.042478 0 3 +1.0000
iter: 47 18:15:21 -4.95 -3.62 -63.042493 0 3 +1.0000
iter: 48 18:15:32 -5.45 -3.92 -63.042492 0 2 +1.0000
iter: 49 18:15:42 -5.82 -3.88 -63.042479 0 1 +1.0000
iter: 50 18:15:52 -6.13 -3.83 -63.042442 0 2 +1.0000
iter: 51 18:15:56 -5.23 -3.88 -63.042507 0 3 +1.0000
iter: 52 18:16:00 -5.52 -3.67 -63.042452 0 3 +1.0000
iter: 53 18:16:04 -5.64 -3.87 -63.042432 0 2 +1.0000
iter: 54 18:16:15 -4.52 -4.00 -63.042434 0 3 +1.0000
iter: 55 18:16:25 -4.92 -3.59 -63.042523 0 2 +1.0000
iter: 56 18:16:36 -5.23 -3.52 -63.042513 0 3 +1.0000
iter: 57 18:16:47 -5.66 -3.57 -63.042497 0 3 +1.0000
iter: 58 18:16:51 -5.07 -3.68 -63.042492 0 3 +1.0000
iter: 59 18:17:01 -5.61 -4.03 -63.042487 0 3 +1.0000
iter: 60 18:17:05 -6.31 -4.02 -63.042455 0 2 +1.0000
iter: 61 18:17:09 -5.42 -4.04 -63.042482 0 3 +1.0000
iter: 62 18:17:13 -5.82 -3.89 -63.042448 0 2 +1.0000
iter: 63 18:17:24 -6.12 -3.86 -63.042461 0 1 +1.0000
iter: 64 18:17:34 -5.15 -3.84 -63.042472 0 3 +1.0000
iter: 65 18:17:44 -5.87 -4.02 -63.042469 0 3 +1.0000
iter: 66 18:17:48 -5.97 -4.01 -63.042490 0 3 +1.0000
iter: 67 18:17:52 -6.18 -4.03 -63.042520 0 2 +1.0000
iter: 68 18:17:56 -6.20 -4.03 -63.042491 0 2 +1.0000
iter: 69 18:18:00 -6.52 -4.01 -63.042443 0 2 +1.0000
iter: 70 18:18:04 -5.08 -4.08 -63.042508 0 3 +1.0000
iter: 71 18:18:14 -5.67 -3.79 -63.042485 0 3 +1.0000
iter: 72 18:18:18 -4.96 -3.83 -63.042431 0 3 +1.0000
iter: 73 18:18:29 -5.58 -4.24 -63.042498 0 3 +1.0000
iter: 74 18:18:33 -6.22 -4.27 -63.042468 0 2 +1.0000
iter: 75 18:18:37 -5.86 -4.12 -63.042454 0 3 +1.0000
iter: 76 18:18:40 -6.65 -4.55 -63.042513 0 2 +1.0000
iter: 77 18:18:44 -7.01 -4.50 -63.042406 0 1 +1.0000
iter: 78 18:18:48 -7.19 -4.61 -63.042493 0 1 +1.0000
iter: 79 18:18:52 -7.24 -4.57 -63.042402 0 1 +1.0000
iter: 80 18:18:56 -6.40 -4.56 -63.042452 0 2 +1.0000
iter: 81 18:18:59 -6.49 -4.41 -63.042515 0 2 +1.0000
iter: 82 18:19:03 -7.24 -4.70 -63.042427 0 1 +1.0000
iter: 83 18:19:07 -7.82 -4.72 -63.042437 0 1 +1.0000
------------------------------------
Converged After 83 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.476550
Potential: -83.135201
External: +0.000000
XC: -59.807281
Entropy (-ST): -0.000000
Local: +1.423496
-------------------------
Free Energy: -63.042437
Zero Kelvin: -63.042437
Fermi Level: -11.87746
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.93390 1.00000 -37.36678 1.00000
1 -30.78557 1.00000 -30.54266 1.00000
2 -28.03868 1.00000 -27.82239 1.00000
3 -27.64540 1.00000 -27.36426 1.00000
4 -25.10455 1.00000 -24.88102 1.00000
5 -24.07458 1.00000 -23.86404 1.00000
6 -22.60723 1.00000 -22.43991 1.00000
7 -20.98586 1.00000 -20.79693 1.00000
8 -20.57174 1.00000 -20.41736 1.00000
9 -19.65537 1.00000 -19.10038 1.00000
10 -19.08929 1.00000 -19.00605 1.00000
11 -19.00722 1.00000 -18.92440 1.00000
12 -18.28279 1.00000 -18.19658 1.00000
13 -17.38010 1.00000 -17.14432 1.00000
14 -16.62651 1.00000 -16.57903 1.00000
15 -16.21529 1.00000 -15.86661 1.00000
16 -13.67945 1.00000 -13.88251 1.00000
17 -13.09766 1.00000 -10.65727 0.00000
18 -6.96609 0.00000 -6.47682 0.00000
19 -6.68753 0.00000 -6.32799 0.00000
20 -3.79572 0.00000 -3.69362 0.00000
21 -3.45755 0.00000 -3.23840 0.00000
22 -2.84189 0.00000 -2.71447 0.00000
23 -2.39650 0.00000 -2.20801 0.00000
24 -1.68072 0.00000 -1.60979 0.00000
25 -1.61314 0.00000 -1.43856 0.00000
26 -1.39212 0.00000 -1.26182 0.00000
27 -0.67025 0.00000 -0.62196 0.00000
28 -0.56478 0.00000 -0.44456 0.00000
29 -0.30538 0.00000 -0.21541 0.00000
30 0.10091 0.00000 0.15551 0.00000
31 0.17433 0.00000 0.28737 0.00000
32 0.35921 0.00000 0.43916 0.00000
33 0.62832 0.00000 0.72606 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.322, 5.213, 3.122): 6.106 -5.589
1 ( 2.272, 3.040, 3.721): 4.879 -4.626
2 ( 4.891, 5.526, 3.276): 4.851 -4.631
3 ( 4.905, 3.151, 4.745): 3.509 -2.969
4 ( 5.170, 3.697, 4.839): 5.088 -4.892
5 ( 5.092, 4.552, 3.961): 5.219 -5.050
6 ( 4.049, 4.658, 3.420): 5.155 -5.024
7 ( 3.315, 2.883, 4.293): 5.189 -5.004
8 ( 2.896, 4.932, 3.063): 6.160 -5.863
9 ( 3.425, 2.078, 5.207): 4.923 -4.599
10 ( 6.071, 4.511, 4.660): 4.944 -4.610
11 ( 5.379, 2.729, 5.527): 4.902 -4.594
12 ( 2.687, 5.661, 2.740): 6.069 -5.660
13 ( 3.182, 3.817, 3.581): 5.146 -5.007
14 ( 4.310, 2.904, 5.009): 5.110 -4.912
15 ( 2.423, 5.028, 2.637): 6.103 -5.579
16 ( 4.504, 4.746, 3.891): 3.448 -2.950
17 ( 3.126, 3.442, 4.209): 3.492 -2.994
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.196, 5.127, 2.836): 6.237 -5.731
1 ( 4.888, 5.541, 3.287): 4.861 -4.643
2 ( 2.257, 3.044, 3.730): 4.897 -4.648
3 ( 5.212, 3.678, 4.783): 5.138 -4.942
4 ( 4.300, 2.881, 4.987): 5.144 -4.950
5 ( 3.229, 3.037, 4.497): 5.092 -4.897
6 ( 3.162, 3.853, 3.632): 5.194 -5.061
7 ( 4.029, 4.693, 3.461): 5.195 -5.066
8 ( 2.868, 4.842, 2.821): 5.650 -5.222
9 ( 6.063, 4.513, 4.667): 4.934 -4.597
10 ( 4.923, 4.708, 4.248): 4.708 -4.460
11 ( 5.398, 2.702, 5.511): 4.914 -4.611
12 ( 2.684, 5.662, 2.725): 6.079 -5.680
13 ( 3.424, 2.089, 5.214): 4.913 -4.587
14 ( 5.163, 4.328, 3.839): 3.949 -3.561
15 ( 2.752, 5.050, 3.311): 5.418 -4.952
16 ( 3.599, 2.827, 4.321): 3.473 -2.988
--------------------------------------------------
Total SIC energy : 10.93543
Stabilizing potential: 0.00000
Center of Charge: [ 4.11024536 4.26174259 4.00160224]
Total Magnetic Moment: 1.000000
Spin contamination: 0.206896 electrons
Local Magnetic Moments:
0 -0.0976315921948
1 0.381257015199
2 -0.0666323544866
3 0.134926505628
4 0.119790430787
5 0.189117627272
6 0.00230721824094
7 -0.0102662412684
8 0.00173361541584
9 -0.00444831724232
10 -0.00525406899155
11 -0.00214569191915
12 0.357245853559
Forces in eV/Ang:
0 C 0.17159 -0.25816 -0.18243
1 C -0.19021 0.19139 0.27410
2 C 0.03054 0.00458 -0.04890
3 C 0.14203 0.05771 0.10524
4 C 0.00566 0.10321 0.21141
5 C -0.00161 0.03726 0.09691
6 H -0.04346 0.06103 -0.07264
7 H -0.06270 0.16685 -0.14790
8 H -0.03535 -0.08983 0.01892
9 H -0.02245 -0.02132 -0.00261
10 H 0.09732 -0.03173 0.14152
11 H 0.13286 0.21387 -0.10402
12 O 0.08990 -0.25021 -0.53045
Positions:
0 C 3.6676 2.6393 4.8734
1 C 4.9736 3.0894 5.0999
2 C 5.4474 4.2699 4.4985
3 C 4.6896 4.9354 3.6006
4 C 3.3923 4.4509 3.3911
5 C 2.9107 3.2389 3.9255
6 H 3.3056 1.7919 5.4238
7 H 5.6022 2.5377 5.7829
8 H 6.4008 4.6619 4.7773
9 H 5.0115 5.8500 3.1327
10 H 1.9328 2.9150 3.6240
11 H 2.8118 6.0492 2.5818
12 O 2.4951 5.1857 2.8598
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | C C |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 18:19:32 +0.69 -61.427964 0 14 +1.0000
iter: 2 18:19:43 -0.56 -1.37 -63.608794 0 5 +1.0000
iter: 3 18:19:54 -1.44 -1.33 -63.926852 0 6 +1.0000
iter: 4 18:20:11 -0.48 -1.25 -62.698480 0 8 +1.0000
iter: 5 18:20:22 -1.09 -2.09 -63.006382 0 6 +1.0000
iter: 6 18:20:33 -1.41 -2.07 -63.112786 0 6 +1.0000
iter: 7 18:20:50 -1.99 -1.77 -63.124682 0 5 +1.0000
iter: 8 18:21:01 -2.49 -1.81 -63.105154 0 6 +1.0000
iter: 9 18:21:11 -2.05 -1.88 -63.051825 0 6 +1.0000
iter: 10 18:21:22 -2.47 -2.21 -63.055182 0 5 +1.0000
iter: 11 18:21:39 -2.13 -2.37 -63.049309 0 6 +1.0000
iter: 12 18:21:50 -2.62 -2.34 -63.053566 0 5 +1.0000
iter: 13 18:22:01 -3.05 -2.55 -63.054509 0 4 +1.0000
iter: 14 18:22:17 -2.72 -2.62 -63.058227 0 6 +1.0000
iter: 15 18:22:28 -2.86 -2.47 -63.055787 0 5 +1.0000
iter: 16 18:22:39 -3.24 -2.57 -63.057245 0 4 +1.0000
iter: 17 18:22:50 -3.06 -2.54 -63.056512 0 5 +1.0000
iter: 18 18:23:08 -3.17 -2.50 -63.057704 0 5 +1.0000
iter: 19 18:23:18 -3.33 -2.52 -63.057801 0 5 +1.0000
iter: 20 18:23:29 -3.68 -2.47 -63.056391 0 5 +1.0000
iter: 21 18:23:40 -3.47 -2.54 -63.057190 0 5 +1.0000
iter: 22 18:23:51 -3.43 -2.47 -63.055260 0 6 +1.0000
iter: 23 18:24:02 -3.70 -2.53 -63.054341 0 5 +1.0000
iter: 24 18:24:33 -3.08 -2.60 -63.052924 0 6 +1.0000
iter: 25 18:24:44 -3.38 -2.62 -63.053326 0 4 +1.0000
iter: 26 18:25:02 -3.07 -2.69 -63.054765 0 6 +1.0000
iter: 27 18:25:13 -3.74 -2.66 -63.055353 0 6 +1.0000
iter: 28 18:25:23 -3.70 -2.72 -63.055926 0 4 +1.0000
iter: 29 18:25:34 -2.75 -2.62 -63.051999 0 5 +1.0000
iter: 30 18:25:45 -3.21 -3.18 -63.053820 0 5 +1.0000
iter: 31 18:25:56 -3.54 -3.19 -63.054062 0 4 +1.0000
iter: 32 18:26:07 -4.18 -3.35 -63.054335 0 3 +1.0000
iter: 33 18:26:18 -4.44 -3.33 -63.054378 0 3 +1.0000
iter: 34 18:26:34 -4.85 -3.22 -63.054423 0 3 +1.0000
iter: 35 18:26:45 -5.27 -3.20 -63.054417 0 2 +1.0000
iter: 36 18:26:56 -5.32 -3.21 -63.054464 0 3 +1.0000
iter: 37 18:27:22 -5.23 -3.18 -63.054530 0 3 +1.0000
iter: 38 18:28:04 -4.91 -3.14 -63.054366 0 4 +1.0000
iter: 39 18:28:14 -4.61 -3.30 -63.054279 0 3 +1.0000
iter: 40 18:28:25 -4.97 -3.29 -63.054352 0 4 +1.0000
iter: 41 18:28:53 -4.99 -3.34 -63.054299 0 4 +1.0000
iter: 42 18:29:04 -5.05 -3.37 -63.054271 0 2 +1.0000
iter: 43 18:29:15 -4.62 -3.38 -63.054391 0 4 +1.0000
iter: 44 18:29:25 -5.29 -3.48 -63.054317 0 3 +1.0000
iter: 45 18:29:36 -4.27 -3.58 -63.054261 0 4 +1.0000
iter: 46 18:29:47 -4.72 -3.68 -63.054384 0 2 +1.0000
iter: 47 18:29:58 -4.95 -3.64 -63.054380 0 3 +1.0000
iter: 48 18:30:08 -5.41 -3.70 -63.054306 0 2 +1.0000
iter: 49 18:30:18 -5.65 -3.66 -63.054408 0 2 +1.0000
iter: 50 18:30:40 -5.12 -3.66 -63.054365 0 3 +1.0000
iter: 51 18:30:51 -5.47 -3.74 -63.054310 0 3 +1.0000
iter: 52 18:30:54 -5.66 -3.71 -63.054348 0 3 +1.0000
iter: 53 18:30:58 -5.68 -3.66 -63.054360 0 3 +1.0000
iter: 54 18:31:02 -4.78 -3.72 -63.054371 0 3 +1.0000
iter: 55 18:31:13 -5.36 -3.69 -63.054297 0 3 +1.0000
iter: 56 18:31:17 -5.56 -3.76 -63.054310 0 3 +1.0000
iter: 57 18:31:27 -5.96 -3.82 -63.054356 0 3 +1.0000
iter: 58 18:31:31 -5.24 -3.93 -63.054307 0 3 +1.0000
iter: 59 18:31:35 -5.62 -3.92 -63.054358 0 3 +1.0000
iter: 60 18:31:39 -5.84 -4.14 -63.054402 0 2 +1.0000
iter: 61 18:31:43 -5.77 -4.21 -63.054322 0 3 +1.0000
iter: 62 18:31:47 -6.04 -4.15 -63.054348 0 3 +1.0000
iter: 63 18:31:50 -5.96 -4.47 -63.054339 0 2 +1.0000
iter: 64 18:31:54 -6.31 -4.44 -63.054294 0 2 +1.0000
iter: 65 18:31:58 -7.06 -4.76 -63.054313 0 1 +1.0000
iter: 66 18:32:02 -7.57 -4.80 -63.054373 0 1 +1.0000
------------------------------------
Converged After 66 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.410263
Potential: -83.080415
External: +0.000000
XC: -59.802370
Entropy (-ST): -0.000000
Local: +1.418150
-------------------------
Free Energy: -63.054373
Zero Kelvin: -63.054373
Fermi Level: -11.87509
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.93447 1.00000 -37.36446 1.00000
1 -30.78937 1.00000 -30.54419 1.00000
2 -28.03289 1.00000 -27.81444 1.00000
3 -27.65810 1.00000 -27.37652 1.00000
4 -25.10950 1.00000 -24.88652 1.00000
5 -24.08260 1.00000 -23.87152 1.00000
6 -22.60268 1.00000 -22.43358 1.00000
7 -20.99383 1.00000 -20.80048 1.00000
8 -20.57992 1.00000 -20.42495 1.00000
9 -19.65558 1.00000 -19.10124 1.00000
10 -19.09435 1.00000 -19.01255 1.00000
11 -19.01021 1.00000 -18.92264 1.00000
12 -18.28857 1.00000 -18.20189 1.00000
13 -17.38387 1.00000 -17.14765 1.00000
14 -16.62866 1.00000 -16.57948 1.00000
15 -16.20952 1.00000 -15.87556 1.00000
16 -13.67832 1.00000 -13.87980 1.00000
17 -13.08914 1.00000 -10.66104 0.00000
18 -6.97097 0.00000 -6.48450 0.00000
19 -6.69308 0.00000 -6.33011 0.00000
20 -3.81400 0.00000 -3.71029 0.00000
21 -3.46646 0.00000 -3.24815 0.00000
22 -2.84496 0.00000 -2.71652 0.00000
23 -2.37713 0.00000 -2.18981 0.00000
24 -1.67511 0.00000 -1.60865 0.00000
25 -1.61757 0.00000 -1.44254 0.00000
26 -1.39862 0.00000 -1.26533 0.00000
27 -0.67354 0.00000 -0.62703 0.00000
28 -0.57545 0.00000 -0.45555 0.00000
29 -0.31036 0.00000 -0.22105 0.00000
30 0.10338 0.00000 0.15602 0.00000
31 0.17210 0.00000 0.29125 0.00000
32 0.34996 0.00000 0.42666 0.00000
33 0.63010 0.00000 0.72662 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.325, 5.195, 3.110): 6.104 -5.591
1 ( 2.288, 3.025, 3.717): 4.881 -4.631
2 ( 4.889, 5.526, 3.277): 4.851 -4.631
3 ( 4.891, 3.165, 4.780): 3.498 -2.953
4 ( 5.171, 3.708, 4.853): 5.097 -4.902
5 ( 5.094, 4.558, 3.972): 5.213 -5.043
6 ( 4.052, 4.656, 3.424): 5.154 -5.024
7 ( 3.322, 2.883, 4.306): 5.189 -5.005
8 ( 2.901, 4.920, 3.051): 6.154 -5.857
9 ( 3.428, 2.088, 5.232): 4.921 -4.597
10 ( 6.068, 4.522, 4.680): 4.944 -4.610
11 ( 5.374, 2.749, 5.557): 4.904 -4.595
12 ( 2.685, 5.646, 2.726): 6.068 -5.661
13 ( 3.192, 3.809, 3.581): 5.143 -5.004
14 ( 4.308, 2.918, 5.032): 5.115 -4.918
15 ( 2.427, 5.011, 2.624): 6.105 -5.581
16 ( 4.509, 4.750, 3.903): 3.449 -2.952
17 ( 3.130, 3.446, 4.209): 3.494 -2.996
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.200, 5.105, 2.818): 6.239 -5.734
1 ( 4.886, 5.541, 3.286): 4.861 -4.643
2 ( 2.273, 3.028, 3.726): 4.900 -4.653
3 ( 5.209, 3.692, 4.805): 5.138 -4.942
4 ( 4.298, 2.895, 5.011): 5.148 -4.953
5 ( 3.234, 3.037, 4.505): 5.097 -4.904
6 ( 3.170, 3.846, 3.632): 5.193 -5.060
7 ( 4.031, 4.691, 3.464): 5.194 -5.065
8 ( 2.877, 4.830, 2.814): 5.663 -5.239
9 ( 6.060, 4.525, 4.686): 4.934 -4.597
10 ( 4.918, 4.719, 4.262): 4.682 -4.430
11 ( 5.392, 2.722, 5.541): 4.915 -4.610
12 ( 2.682, 5.648, 2.713): 6.079 -5.682
13 ( 3.427, 2.100, 5.239): 4.911 -4.586
14 ( 5.165, 4.336, 3.850): 3.975 -3.591
15 ( 2.750, 5.037, 3.300): 5.403 -4.934
16 ( 3.611, 2.831, 4.344): 3.465 -2.979
--------------------------------------------------
Total SIC energy : 10.92689
Stabilizing potential: 0.00000
Center of Charge: [ 4.11062501 4.26232493 4.00922675]
Total Magnetic Moment: 1.000000
Spin contamination: 0.206483 electrons
Local Magnetic Moments:
0 -0.0981796601185
1 0.379320278588
2 -0.0659933354941
3 0.134334862557
4 0.120388993503
5 0.191547853921
6 0.00234499482483
7 -0.0102162519978
8 0.00175564482154
9 -0.00441987620535
10 -0.00520053830006
11 -0.00208525887782
12 0.356402292778
Forces in eV/Ang:
0 C 0.14817 -0.24613 -0.21504
1 C -0.18611 0.15044 0.27459
2 C 0.00780 0.01810 -0.06924
3 C 0.16333 0.04118 0.11329
4 C 0.02558 0.07571 0.24779
5 C -0.03795 0.04728 0.09507
6 H -0.05210 0.08207 -0.10159
7 H -0.04023 0.17292 -0.13367
8 H -0.03663 -0.04633 0.00345
9 H 0.00662 -0.01710 0.01841
10 H 0.03369 -0.03754 0.13255
11 H 0.14389 0.23630 -0.10109
12 O 0.17070 -0.27036 -0.45300
Positions:
0 C 3.6698 2.6493 4.8961
1 C 4.9687 3.1092 5.1305
2 C 5.4446 4.2820 4.5179
3 C 4.6906 4.9402 3.6123
4 C 3.3987 4.4458 3.3951
5 C 2.9226 3.2335 3.9324
6 H 3.3096 1.8048 5.4501
7 H 5.5928 2.5596 5.8150
8 H 6.3990 4.6687 4.8013
9 H 5.0079 5.8501 3.1315
10 H 1.9552 2.8926 3.6190
11 H 2.8090 6.0368 2.5690
12 O 2.5026 5.1688 2.8457
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | C C |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 18:32:27 +0.77 -61.076858 0 14 +1.0000
iter: 2 18:32:38 -0.47 -1.32 -63.765024 0 5 +1.0000
iter: 3 18:32:49 -1.32 -1.28 -64.177762 0 6 +1.0000
iter: 4 18:33:06 -0.38 -1.20 -62.607550 0 8 +1.0000
iter: 5 18:33:17 -0.95 -2.01 -62.999402 0 6 +1.0000
iter: 6 18:33:28 -1.22 -1.98 -63.161731 0 6 +1.0000
iter: 7 18:33:38 -1.73 -1.66 -63.154480 0 5 +1.0000
iter: 8 18:33:55 -2.22 -1.76 -63.132571 0 6 +1.0000
iter: 9 18:34:12 -2.06 -1.83 -63.075362 0 6 +1.0000
iter: 10 18:34:23 -2.50 -2.08 -63.077175 0 5 +1.0000
iter: 11 18:34:33 -1.86 -2.20 -63.052237 0 6 +1.0000
iter: 12 18:34:44 -2.35 -2.32 -63.062562 0 6 +1.0000
iter: 13 18:34:55 -2.88 -2.72 -63.066489 0 5 +1.0000
iter: 14 18:35:31 -2.24 -2.61 -63.069445 0 7 +1.0000
iter: 15 18:35:42 -2.64 -2.43 -63.073894 0 5 +1.0000
iter: 16 18:36:18 -2.82 -2.37 -63.077013 0 4 +1.0000
iter: 17 18:37:04 -2.52 -2.33 -63.072133 0 6 +1.0000
iter: 18 18:37:27 -2.63 -2.45 -63.080186 0 6 +1.0000
iter: 19 18:37:38 -3.07 -2.29 -63.079927 0 5 +1.0000
iter: 20 18:38:01 -2.95 -2.30 -63.071692 0 6 +1.0000
iter: 21 18:38:24 -2.84 -2.42 -63.066460 0 6 +1.0000
iter: 22 18:38:35 -3.08 -2.53 -63.067878 0 4 +1.0000
iter: 23 18:38:53 -2.48 -2.57 -63.077954 0 6 +1.0000
iter: 24 18:39:04 -3.24 -2.34 -63.077810 0 5 +1.0000
iter: 25 18:39:20 -3.44 -2.33 -63.079325 0 5 +1.0000
iter: 26 18:39:31 -3.55 -2.32 -63.078705 0 5 +1.0000
iter: 27 18:39:56 -3.70 -2.29 -63.080897 0 5 +1.0000
iter: 28 18:40:07 -2.26 -2.29 -63.106543 0 6 +1.0000
iter: 29 18:40:18 -1.92 -2.02 -63.053521 0 7 +1.0000
iter: 30 18:40:28 -2.73 -2.45 -63.074217 0 6 +1.0000
iter: 31 18:40:39 -2.48 -2.36 -63.065372 0 6 +1.0000
iter: 32 18:40:50 -3.02 -2.46 -63.073685 0 6 +1.0000
iter: 33 18:41:01 -2.65 -2.43 -63.066610 0 6 +1.0000
iter: 34 18:41:12 -2.93 -2.46 -63.068303 0 5 +1.0000
iter: 35 18:41:23 -3.09 -2.60 -63.069721 0 5 +1.0000
iter: 36 18:41:34 -3.47 -2.65 -63.069584 0 5 +1.0000
iter: 37 18:41:51 -3.68 -2.74 -63.069742 0 4 +1.0000
iter: 38 18:42:08 -3.84 -2.76 -63.070062 0 5 +1.0000
iter: 39 18:42:31 -3.74 -2.76 -63.069776 0 5 +1.0000
iter: 40 18:42:42 -3.60 -3.00 -63.069950 0 5 +1.0000
iter: 41 18:43:06 -3.83 -3.28 -63.070107 0 4 +1.0000
iter: 42 18:43:17 -4.07 -3.20 -63.070469 0 3 +1.0000
iter: 43 18:43:42 -4.33 -3.13 -63.070471 0 4 +1.0000
iter: 44 18:43:52 -4.57 -3.15 -63.070537 0 3 +1.0000
iter: 45 18:44:03 -4.69 -3.11 -63.070598 0 4 +1.0000
iter: 46 18:44:21 -4.40 -3.04 -63.070445 0 5 +1.0000
iter: 47 18:44:32 -4.46 -3.15 -63.070321 0 4 +1.0000
iter: 48 18:44:55 -4.50 -3.24 -63.070434 0 4 +1.0000
iter: 49 18:45:05 -4.48 -3.13 -63.070307 0 4 +1.0000
iter: 50 18:45:16 -4.53 -3.27 -63.070351 0 4 +1.0000
iter: 51 18:45:49 -4.83 -3.25 -63.070342 0 4 +1.0000
iter: 52 18:46:12 -5.22 -3.28 -63.070332 0 3 +1.0000
iter: 53 18:46:23 -4.63 -3.29 -63.070310 0 4 +1.0000
iter: 54 18:46:34 -5.00 -3.25 -63.070284 0 3 +1.0000
iter: 55 18:46:44 -3.95 -3.28 -63.070315 0 4 +1.0000
iter: 56 18:46:55 -4.38 -3.19 -63.070323 0 4 +1.0000
iter: 57 18:47:06 -3.95 -3.30 -63.070214 0 4 +1.0000
iter: 58 18:47:17 -4.61 -3.55 -63.070279 0 4 +1.0000
iter: 59 18:47:52 -5.27 -3.76 -63.070282 0 3 +1.0000
iter: 60 18:48:02 -4.98 -3.73 -63.070302 0 3 +1.0000
iter: 61 18:48:06 -5.39 -3.78 -63.070287 0 3 +1.0000
iter: 62 18:48:17 -5.54 -3.78 -63.070282 0 3 +1.0000
iter: 63 18:48:28 -5.41 -3.94 -63.070270 0 3 +1.0000
iter: 64 18:48:32 -5.92 -3.93 -63.070286 0 2 +1.0000
iter: 65 18:48:42 -6.30 -3.93 -63.070304 0 2 +1.0000
iter: 66 18:48:45 -6.37 -3.97 -63.070291 0 2 +1.0000
iter: 67 18:48:49 -6.35 -4.06 -63.070298 0 2 +1.0000
iter: 68 18:48:53 -5.74 -4.07 -63.070299 0 3 +1.0000
iter: 69 18:48:57 -6.05 -3.89 -63.070262 0 2 +1.0000
iter: 70 18:49:01 -6.20 -3.88 -63.070252 0 2 +1.0000
iter: 71 18:49:11 -5.63 -3.87 -63.070289 0 3 +1.0000
iter: 72 18:49:22 -6.04 -4.13 -63.070318 0 2 +1.0000
iter: 73 18:49:25 -6.43 -4.31 -63.070320 0 2 +1.0000
iter: 74 18:49:29 -6.03 -4.24 -63.070282 0 3 +1.0000
iter: 75 18:49:33 -6.36 -4.49 -63.070260 0 1 +1.0000
iter: 76 18:49:37 -6.39 -4.47 -63.070281 0 2 +1.0000
iter: 77 18:49:41 -7.07 -4.50 -63.070256 0 1 +1.0000
iter: 78 18:49:44 -7.63 -4.46 -63.070317 0 1 +1.0000
------------------------------------
Converged After 78 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.944564
Potential: -83.493495
External: +0.000000
XC: -59.939427
Entropy (-ST): -0.000000
Local: +1.418042
-------------------------
Free Energy: -63.070317
Zero Kelvin: -63.070317
Fermi Level: -11.87550
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.92130 1.00000 -37.34986 1.00000
1 -30.80829 1.00000 -30.55035 1.00000
2 -28.04018 1.00000 -27.80602 1.00000
3 -27.67431 1.00000 -27.39197 1.00000
4 -25.11865 1.00000 -24.89460 1.00000
5 -24.09568 1.00000 -23.88090 1.00000
6 -22.60342 1.00000 -22.42686 1.00000
7 -21.01190 1.00000 -20.79312 1.00000
8 -20.59171 1.00000 -20.44059 1.00000
9 -19.65016 1.00000 -19.12758 1.00000
10 -19.10524 1.00000 -19.01781 1.00000
11 -19.01247 1.00000 -18.90135 1.00000
12 -18.28239 1.00000 -18.18596 1.00000
13 -17.40331 1.00000 -17.16294 1.00000
14 -16.62381 1.00000 -16.57967 1.00000
15 -16.21494 1.00000 -15.92514 1.00000
16 -13.67533 1.00000 -13.91855 1.00000
17 -13.08739 1.00000 -10.66362 0.00000
18 -6.96885 0.00000 -6.48348 0.00000
19 -6.68903 0.00000 -6.32456 0.00000
20 -3.82685 0.00000 -3.72392 0.00000
21 -3.46452 0.00000 -3.24708 0.00000
22 -2.85084 0.00000 -2.72103 0.00000
23 -2.35268 0.00000 -2.16570 0.00000
24 -1.66213 0.00000 -1.60189 0.00000
25 -1.62050 0.00000 -1.44429 0.00000
26 -1.40713 0.00000 -1.26692 0.00000
27 -0.67149 0.00000 -0.62751 0.00000
28 -0.58350 0.00000 -0.46278 0.00000
29 -0.30764 0.00000 -0.21940 0.00000
30 0.10577 0.00000 0.16079 0.00000
31 0.17197 0.00000 0.29824 0.00000
32 0.34156 0.00000 0.41307 0.00000
33 0.63751 0.00000 0.72947 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.332, 5.177, 3.096): 6.097 -5.587
1 ( 2.306, 3.009, 3.717): 4.884 -4.637
2 ( 4.888, 5.527, 3.281): 4.850 -4.631
3 ( 4.889, 3.183, 4.809): 3.498 -2.952
4 ( 5.166, 3.725, 4.878): 5.099 -4.902
5 ( 5.093, 4.569, 3.993): 5.218 -5.050
6 ( 4.055, 4.658, 3.437): 5.160 -5.030
7 ( 3.332, 2.885, 4.321): 5.190 -5.006
8 ( 2.909, 4.907, 3.040): 6.152 -5.855
9 ( 3.431, 2.100, 5.257): 4.922 -4.600
10 ( 6.066, 4.532, 4.701): 4.944 -4.610
11 ( 5.367, 2.771, 5.589): 4.911 -4.600
12 ( 2.688, 5.631, 2.714): 6.066 -5.661
13 ( 3.202, 3.803, 3.587): 5.143 -5.005
14 ( 4.305, 2.934, 5.059): 5.121 -4.922
15 ( 2.435, 4.993, 2.610): 6.109 -5.587
16 ( 4.511, 4.750, 3.908): 3.437 -2.936
17 ( 3.135, 3.445, 4.218): 3.498 -3.001
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.208, 5.085, 2.802): 6.241 -5.739
1 ( 4.885, 5.542, 3.289): 4.859 -4.641
2 ( 2.291, 3.012, 3.724): 4.901 -4.657
3 ( 5.211, 3.699, 4.818): 5.141 -4.943
4 ( 4.295, 2.912, 5.038): 5.154 -4.958
5 ( 3.240, 3.036, 4.515): 5.110 -4.918
6 ( 3.179, 3.840, 3.637): 5.194 -5.063
7 ( 4.039, 4.686, 3.464): 5.193 -5.063
8 ( 2.888, 4.817, 2.806): 5.672 -5.253
9 ( 6.060, 4.532, 4.706): 4.934 -4.596
10 ( 4.878, 4.724, 4.322): 4.215 -3.884
11 ( 5.385, 2.744, 5.574): 4.921 -4.615
12 ( 2.684, 5.633, 2.701): 6.077 -5.682
13 ( 3.430, 2.111, 5.263): 4.913 -4.589
14 ( 5.177, 4.386, 3.857): 4.456 -4.158
15 ( 2.753, 5.025, 3.290): 5.392 -4.920
16 ( 3.626, 2.838, 4.375): 3.453 -2.964
--------------------------------------------------
Total SIC energy : 10.90764
Stabilizing potential: 0.00000
Center of Charge: [ 4.11483462 4.25835209 4.01830371]
Total Magnetic Moment: 1.000000
Spin contamination: 0.202975 electrons
Local Magnetic Moments:
0 -0.0987394403986
1 0.378908876588
2 -0.0611780635165
3 0.128024581442
4 0.120654499369
5 0.195309442135
6 0.00230034232474
7 -0.010343719171
8 0.00151172821014
9 -0.00427089184966
10 -0.00517221777294
11 -0.00208512610268
12 0.355079988743
Forces in eV/Ang:
0 C 0.16139 -0.25554 -0.19252
1 C -0.19833 0.09291 0.17718
2 C 0.07938 0.05866 0.04501
3 C 0.14665 0.04359 0.06909
4 C 0.05475 0.12388 0.19021
5 C -0.09025 0.03534 0.07884
6 H -0.07424 0.04721 -0.10997
7 H 0.02702 0.14314 -0.04295
8 H -0.04418 -0.01368 -0.02416
9 H 0.03323 -0.02559 0.05192
10 H -0.04199 -0.03397 0.11138
11 H 0.16409 0.20981 -0.08730
12 O 0.13927 -0.23173 -0.38242
Positions:
0 C 3.6733 2.6587 4.9184
1 C 4.9634 3.1300 5.1627
2 C 5.4442 4.2947 4.5395
3 C 4.6931 4.9471 3.6264
4 C 3.4068 4.4434 3.4017
5 C 2.9348 3.2292 3.9407
6 H 3.3131 1.8185 5.4760
7 H 5.5844 2.5813 5.8475
8 H 6.3995 4.6737 4.8243
9 H 5.0062 5.8519 3.1338
10 H 1.9782 2.8692 3.6155
11 H 2.8087 6.0269 2.5575
12 O 2.5129 5.1522 2.8296
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 18:50:21 +0.83 -60.850669 0 14 +1.0000
iter: 2 18:50:32 -0.41 -1.30 -63.857875 0 5 +1.0000
iter: 3 18:50:43 -1.26 -1.25 -64.324397 0 6 +1.0000
iter: 4 18:51:00 -0.34 -1.17 -62.572130 0 9 +1.0000
iter: 5 18:51:11 -0.89 -1.97 -63.000546 0 6 +1.0000
iter: 6 18:51:21 -1.13 -1.94 -63.194407 0 6 +1.0000
iter: 7 18:51:32 -1.64 -1.62 -63.201738 0 5 +1.0000
iter: 8 18:51:49 -2.15 -1.70 -63.171195 0 6 +1.0000
iter: 9 18:52:00 -1.77 -1.77 -63.074422 0 6 +1.0000
iter: 10 18:52:11 -2.39 -2.12 -63.091413 0 4 +1.0000
iter: 11 18:52:22 -1.96 -2.18 -63.067226 0 6 +1.0000
iter: 12 18:52:33 -2.43 -2.31 -63.075169 0 6 +1.0000
iter: 13 18:52:43 -2.67 -2.61 -63.077343 0 5 +1.0000
iter: 14 18:52:54 -2.27 -2.67 -63.086123 0 6 +1.0000
iter: 15 18:53:05 -2.50 -2.35 -63.084522 0 6 +1.0000
iter: 16 18:53:23 -2.82 -2.39 -63.088341 0 5 +1.0000
iter: 17 18:53:34 -2.94 -2.35 -63.093506 0 5 +1.0000
iter: 18 18:53:57 -2.97 -2.27 -63.084167 0 6 +1.0000
iter: 19 18:54:22 -3.59 -2.38 -63.085242 0 4 +1.0000
iter: 20 18:54:39 -2.45 -2.40 -63.073979 0 6 +1.0000
iter: 21 18:54:50 -2.88 -2.68 -63.078795 0 6 +1.0000
iter: 22 18:55:01 -3.13 -2.76 -63.080717 0 6 +1.0000
iter: 23 18:55:12 -3.55 -2.81 -63.080254 0 5 +1.0000
iter: 24 18:55:29 -3.81 -2.86 -63.080497 0 3 +1.0000
iter: 25 18:55:47 -4.15 -2.83 -63.080713 0 4 +1.0000
iter: 26 18:55:58 -3.70 -2.86 -63.080871 0 4 +1.0000
iter: 27 18:56:15 -4.12 -2.87 -63.081109 0 2 +1.0000
iter: 28 18:56:31 -3.24 -2.84 -63.080334 0 5 +1.0000
iter: 29 18:56:42 -3.88 -2.79 -63.080797 0 4 +1.0000
iter: 30 18:56:59 -3.19 -2.80 -63.080251 0 5 +1.0000
iter: 31 18:57:09 -3.80 -2.98 -63.080532 0 4 +1.0000
iter: 32 18:57:20 -3.69 -3.08 -63.080366 0 4 +1.0000
iter: 33 18:57:31 -4.24 -3.12 -63.080493 0 4 +1.0000
iter: 34 18:57:47 -4.13 -3.19 -63.080576 0 4 +1.0000
iter: 35 18:57:58 -4.10 -3.12 -63.080591 0 4 +1.0000
iter: 36 18:58:09 -4.23 -3.13 -63.080516 0 5 +1.0000
iter: 37 18:58:20 -3.70 -3.36 -63.080690 0 4 +1.0000
iter: 38 18:58:31 -3.99 -3.17 -63.080520 0 5 +1.0000
iter: 39 18:58:41 -4.28 -3.55 -63.080557 0 4 +1.0000
iter: 40 18:58:52 -4.88 -3.64 -63.080622 0 3 +1.0000
iter: 41 18:59:12 -5.60 -3.78 -63.080648 0 2 +1.0000
iter: 42 18:59:32 -6.08 -3.81 -63.080570 0 1 +1.0000
iter: 43 18:59:54 -5.40 -3.81 -63.080614 0 3 +1.0000
iter: 44 19:00:14 -5.45 -3.72 -63.080578 0 3 +1.0000
iter: 45 19:00:24 -5.32 -3.71 -63.080646 0 3 +1.0000
iter: 46 19:00:47 -5.43 -3.71 -63.080592 0 3 +1.0000
iter: 47 19:00:57 -4.89 -3.70 -63.080645 0 4 +1.0000
iter: 48 19:01:32 -4.66 -3.60 -63.080561 0 4 +1.0000
iter: 49 19:01:43 -5.30 -3.82 -63.080626 0 2 +1.0000
iter: 50 19:01:47 -4.91 -3.82 -63.080621 0 4 +1.0000
iter: 51 19:01:57 -5.70 -3.76 -63.080612 0 2 +1.0000
iter: 52 19:02:25 -5.80 -3.73 -63.080621 0 2 +1.0000
iter: 53 19:02:48 -5.79 -3.62 -63.080692 0 2 +1.0000
iter: 54 19:03:14 -5.57 -3.61 -63.080578 0 3 +1.0000
iter: 55 19:03:24 -6.29 -3.73 -63.080632 0 1 +1.0000
iter: 56 19:03:28 -5.73 -3.75 -63.080651 0 3 +1.0000
iter: 57 19:03:31 -6.27 -3.64 -63.080542 0 2 +1.0000
iter: 58 19:03:35 -6.08 -3.61 -63.080608 0 3 +1.0000
iter: 59 19:03:39 -6.66 -3.70 -63.080635 0 2 +1.0000
iter: 60 19:03:43 -5.78 -3.68 -63.080638 0 3 +1.0000
iter: 61 19:03:47 -4.62 -3.54 -63.080558 0 4 +1.0000
iter: 62 19:03:57 -5.28 -3.84 -63.080598 0 3 +1.0000
iter: 63 19:04:01 -5.64 -3.84 -63.080623 0 2 +1.0000
iter: 64 19:04:11 -5.66 -3.85 -63.080628 0 3 +1.0000
iter: 65 19:04:15 -5.13 -3.94 -63.080646 0 3 +1.0000
iter: 66 19:04:26 -5.04 -3.79 -63.080544 0 3 +1.0000
iter: 67 19:04:36 -5.80 -4.17 -63.080613 0 3 +1.0000
iter: 68 19:04:47 -6.37 -4.23 -63.080590 0 1 +1.0000
iter: 69 19:04:51 -6.26 -4.27 -63.080631 0 2 +1.0000
iter: 70 19:04:54 -6.76 -4.29 -63.080605 0 1 +1.0000
iter: 71 19:04:58 -5.95 -4.24 -63.080593 0 3 +1.0000
iter: 72 19:05:02 -6.60 -4.38 -63.080605 0 1 +1.0000
iter: 73 19:05:12 -6.19 -4.44 -63.080669 0 2 +1.0000
iter: 74 19:05:16 -6.73 -4.40 -63.080623 0 1 +1.0000
iter: 75 19:05:20 -5.77 -4.33 -63.080591 0 3 +1.0000
iter: 76 19:05:24 -6.35 -4.46 -63.080642 0 2 +1.0000
iter: 77 19:05:27 -6.40 -4.44 -63.080642 0 2 +1.0000
iter: 78 19:05:31 -7.07 -4.92 -63.080616 0 1 +1.0000
iter: 79 19:05:35 -7.67 -4.95 -63.080596 0 1 +1.0000
------------------------------------
Converged After 79 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.178257
Potential: -83.674687
External: +0.000000
XC: -60.005237
Entropy (-ST): -0.000000
Local: +1.421072
-------------------------
Free Energy: -63.080596
Zero Kelvin: -63.080596
Fermi Level: -11.87548
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.90801 1.00000 -37.33688 1.00000
1 -30.81725 1.00000 -30.55734 1.00000
2 -28.03858 1.00000 -27.80227 1.00000
3 -27.68686 1.00000 -27.40411 1.00000
4 -25.12225 1.00000 -24.90055 1.00000
5 -24.10811 1.00000 -23.89371 1.00000
6 -22.60095 1.00000 -22.42534 1.00000
7 -21.02316 1.00000 -20.80107 1.00000
8 -20.59531 1.00000 -20.44386 1.00000
9 -19.65637 1.00000 -19.11434 1.00000
10 -19.12060 1.00000 -19.03427 1.00000
11 -19.01538 1.00000 -18.89351 1.00000
12 -18.27853 1.00000 -18.18693 1.00000
13 -17.40672 1.00000 -17.16353 1.00000
14 -16.62903 1.00000 -16.58114 1.00000
15 -16.21396 1.00000 -15.93392 1.00000
16 -13.67406 1.00000 -13.92670 1.00000
17 -13.08383 1.00000 -10.66713 0.00000
18 -6.96400 0.00000 -6.48773 0.00000
19 -6.68646 0.00000 -6.31378 0.00000
20 -3.84862 0.00000 -3.74672 0.00000
21 -3.45870 0.00000 -3.24180 0.00000
22 -2.85889 0.00000 -2.72750 0.00000
23 -2.33419 0.00000 -2.14613 0.00000
24 -1.65244 0.00000 -1.59782 0.00000
25 -1.62257 0.00000 -1.44421 0.00000
26 -1.41448 0.00000 -1.27099 0.00000
27 -0.66605 0.00000 -0.62322 0.00000
28 -0.59017 0.00000 -0.47068 0.00000
29 -0.30961 0.00000 -0.22366 0.00000
30 0.10665 0.00000 0.16599 0.00000
31 0.17841 0.00000 0.30539 0.00000
32 0.33891 0.00000 0.40428 0.00000
33 0.64142 0.00000 0.72942 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.341, 5.158, 3.078): 6.088 -5.580
1 ( 2.325, 2.994, 3.718): 4.883 -4.639
2 ( 4.889, 5.531, 3.288): 4.851 -4.631
3 ( 4.886, 3.207, 4.843): 3.492 -2.943
4 ( 5.163, 3.741, 4.902): 5.101 -4.904
5 ( 5.094, 4.581, 4.014): 5.219 -5.051
6 ( 4.060, 4.660, 3.451): 5.162 -5.034
7 ( 3.342, 2.887, 4.336): 5.189 -5.005
8 ( 2.919, 4.896, 3.032): 6.151 -5.856
9 ( 3.435, 2.111, 5.281): 4.925 -4.604
10 ( 6.066, 4.540, 4.723): 4.948 -4.612
11 ( 5.360, 2.793, 5.622): 4.916 -4.603
12 ( 2.693, 5.618, 2.702): 6.062 -5.658
13 ( 3.212, 3.799, 3.595): 5.140 -5.003
14 ( 4.303, 2.950, 5.085): 5.129 -4.930
15 ( 2.448, 4.976, 2.592): 6.119 -5.599
16 ( 4.508, 4.756, 3.915): 3.432 -2.929
17 ( 3.140, 3.444, 4.233): 3.501 -3.006
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.220, 5.062, 2.781): 6.247 -5.749
1 ( 4.885, 5.545, 3.296): 4.860 -4.641
2 ( 2.310, 2.996, 3.725): 4.900 -4.660
3 ( 5.207, 3.717, 4.846): 5.142 -4.943
4 ( 4.293, 2.929, 5.067): 5.159 -4.962
5 ( 3.245, 3.039, 4.529): 5.109 -4.917
6 ( 3.189, 3.837, 3.644): 5.192 -5.061
7 ( 4.044, 4.689, 3.478): 5.195 -5.065
8 ( 2.906, 4.806, 2.805): 5.705 -5.297
9 ( 6.060, 4.541, 4.728): 4.938 -4.599
10 ( 4.881, 4.740, 4.335): 4.270 -3.949
11 ( 5.378, 2.767, 5.607): 4.926 -4.617
12 ( 2.689, 5.620, 2.688): 6.075 -5.683
13 ( 3.433, 2.122, 5.287): 4.916 -4.592
14 ( 5.178, 4.389, 3.875): 4.398 -4.091
15 ( 2.756, 5.015, 3.278): 5.347 -4.861
16 ( 3.639, 2.842, 4.397): 3.457 -2.970
--------------------------------------------------
Total SIC energy : 10.90006
Stabilizing potential: 0.00000
Center of Charge: [ 4.11706153 4.26326111 4.03099201]
Total Magnetic Moment: 1.000000
Spin contamination: 0.203097 electrons
Local Magnetic Moments:
0 -0.0986227123021
1 0.376036433612
2 -0.0606709068364
3 0.126927071375
4 0.12042645947
5 0.196569010117
6 0.00226406175022
7 -0.0103724325258
8 0.00144535239911
9 -0.00426465880238
10 -0.00517568911057
11 -0.00204576719271
12 0.357483778047
Forces in eV/Ang:
0 C 0.11417 -0.21693 -0.19784
1 C -0.12532 0.06964 0.09701
2 C 0.02121 0.06603 0.02850
3 C 0.15649 0.03967 0.08085
4 C -0.00675 0.10530 0.12638
5 C -0.15631 0.03427 0.04704
6 H -0.09470 -0.01144 -0.10362
7 H 0.07677 0.13116 0.00197
8 H -0.00199 0.05299 -0.02849
9 H 0.06733 -0.02308 0.07044
10 H -0.07463 -0.00697 0.09148
11 H 0.16043 0.13529 -0.05415
12 O 0.10487 -0.17889 -0.17673
Positions:
0 C 3.6756 2.6579 4.9155
1 C 4.9613 3.1356 5.1668
2 C 5.4467 4.2958 4.5406
3 C 4.6966 4.9534 3.6338
4 C 3.4103 4.4497 3.4106
5 C 2.9357 3.2338 3.9461
6 H 3.3113 1.8197 5.4697
7 H 5.5837 2.5817 5.8418
8 H 6.4051 4.6663 4.8232
9 H 5.0091 5.8558 3.1387
10 H 1.9835 2.8674 3.6214
11 H 2.8172 6.0326 2.5591
12 O 2.5228 5.1535 2.8242
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 19:06:00 -0.01 -62.794700 0 13 +1.0000
iter: 2 19:06:11 -1.29 -1.81 -63.170078 0 4 +1.0000
iter: 3 19:06:22 -2.09 -1.77 -63.227580 0 6 +1.0000
iter: 4 19:06:40 -1.13 -1.68 -63.018397 0 8 +1.0000
iter: 5 19:06:51 -1.81 -2.53 -63.085623 0 5 +1.0000
iter: 6 19:07:02 -2.14 -2.29 -63.106425 0 5 +1.0000
iter: 7 19:07:12 -2.55 -2.08 -63.100357 0 5 +1.0000
iter: 8 19:07:30 -2.73 -2.18 -63.092496 0 6 +1.0000
iter: 9 19:07:41 -2.97 -2.34 -63.089071 0 5 +1.0000
iter: 10 19:07:52 -2.82 -2.51 -63.086239 0 5 +1.0000
iter: 11 19:08:03 -3.25 -2.74 -63.087406 0 5 +1.0000
iter: 12 19:08:19 -3.12 -2.78 -63.086197 0 5 +1.0000
iter: 13 19:08:30 -3.36 -3.04 -63.086947 0 4 +1.0000
iter: 14 19:08:41 -3.27 -3.10 -63.087965 0 5 +1.0000
iter: 15 19:08:52 -3.57 -2.84 -63.088075 0 4 +1.0000
iter: 16 19:09:03 -3.93 -2.86 -63.087611 0 5 +1.0000
iter: 17 19:09:20 -4.28 -2.95 -63.088099 0 4 +1.0000
iter: 18 19:09:37 -4.45 -2.89 -63.088179 0 2 +1.0000
iter: 19 19:09:53 -3.77 -2.84 -63.089248 0 5 +1.0000
iter: 20 19:10:04 -3.93 -2.73 -63.088182 0 4 +1.0000
iter: 21 19:10:15 -4.24 -2.84 -63.087841 0 4 +1.0000
iter: 22 19:10:51 -4.51 -2.91 -63.087818 0 4 +1.0000
iter: 23 19:11:02 -4.56 -2.93 -63.087749 0 5 +1.0000
iter: 24 19:11:12 -3.10 -2.91 -63.086401 0 5 +1.0000
iter: 25 19:11:23 -3.38 -3.15 -63.087291 0 5 +1.0000
iter: 26 19:11:34 -3.48 -2.96 -63.087122 0 5 +1.0000
iter: 27 19:11:45 -3.78 -3.38 -63.087277 0 4 +1.0000
iter: 28 19:11:56 -4.35 -3.36 -63.087364 0 4 +1.0000
iter: 29 19:12:06 -3.44 -3.51 -63.087314 0 5 +1.0000
iter: 30 19:12:17 -4.15 -3.08 -63.087367 0 4 +1.0000
iter: 31 19:12:40 -4.71 -3.20 -63.087430 0 3 +1.0000
iter: 32 19:13:06 -4.26 -3.21 -63.087269 0 4 +1.0000
iter: 33 19:13:17 -4.41 -3.45 -63.087270 0 3 +1.0000
iter: 34 19:13:28 -4.52 -3.59 -63.087356 0 4 +1.0000
iter: 35 19:13:39 -4.95 -3.54 -63.087327 0 4 +1.0000
iter: 36 19:13:49 -5.20 -3.71 -63.087339 0 3 +1.0000
iter: 37 19:14:00 -4.06 -3.74 -63.087396 0 4 +1.0000
iter: 38 19:14:11 -4.69 -3.37 -63.087394 0 2 +1.0000
iter: 39 19:14:32 -4.64 -3.32 -63.087525 0 3 +1.0000
iter: 40 19:14:53 -4.79 -3.21 -63.087373 0 3 +1.0000
iter: 41 19:15:04 -4.27 -3.30 -63.087251 0 4 +1.0000
iter: 42 19:15:15 -4.63 -3.67 -63.087312 0 3 +1.0000
iter: 43 19:15:25 -4.95 -3.78 -63.087382 0 3 +1.0000
iter: 44 19:15:43 -5.26 -3.75 -63.087320 0 3 +1.0000
iter: 45 19:15:54 -5.24 -3.81 -63.087289 0 2 +1.0000
iter: 46 19:16:04 -5.45 -3.79 -63.087368 0 3 +1.0000
iter: 47 19:16:15 -6.07 -3.84 -63.087332 0 2 +1.0000
iter: 48 19:16:19 -5.06 -3.90 -63.087373 0 3 +1.0000
iter: 49 19:16:30 -5.67 -3.85 -63.087312 0 3 +1.0000
iter: 50 19:16:34 -5.44 -4.01 -63.087320 0 3 +1.0000
iter: 51 19:16:44 -5.86 -4.03 -63.087361 0 3 +1.0000
iter: 52 19:16:48 -6.60 -4.25 -63.087318 0 2 +1.0000
iter: 53 19:16:52 -6.98 -4.29 -63.087274 0 1 +1.0000
iter: 54 19:16:56 -6.45 -4.24 -63.087351 0 3 +1.0000
iter: 55 19:17:00 -6.94 -4.29 -63.087355 0 2 +1.0000
iter: 56 19:17:03 -6.72 -4.30 -63.087329 0 2 +1.0000
iter: 57 19:17:07 -7.00 -4.22 -63.087373 0 2 +1.0000
iter: 58 19:17:11 -6.96 -4.24 -63.087317 0 2 +1.0000
iter: 59 19:17:15 -7.58 -4.31 -63.087355 0 1 +1.0000
------------------------------------
Converged After 59 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +80.020349
Potential: -84.323618
External: +0.000000
XC: -60.201945
Entropy (-ST): -0.000000
Local: +1.417859
-------------------------
Free Energy: -63.087355
Zero Kelvin: -63.087355
Fermi Level: -11.87169
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.90726 1.00000 -37.33850 1.00000
1 -30.83062 1.00000 -30.56928 1.00000
2 -28.05678 1.00000 -27.82085 1.00000
3 -27.68276 1.00000 -27.39870 1.00000
4 -25.12909 1.00000 -24.90916 1.00000
5 -24.11234 1.00000 -23.90025 1.00000
6 -22.60885 1.00000 -22.43591 1.00000
7 -21.04116 1.00000 -20.81754 1.00000
8 -20.59903 1.00000 -20.44907 1.00000
9 -19.66846 1.00000 -19.11808 1.00000
10 -19.13802 1.00000 -19.04709 1.00000
11 -19.02072 1.00000 -18.89216 1.00000
12 -18.27245 1.00000 -18.18552 1.00000
13 -17.41113 1.00000 -17.16745 1.00000
14 -16.62945 1.00000 -16.57964 1.00000
15 -16.22096 1.00000 -15.94551 1.00000
16 -13.68999 1.00000 -13.94904 1.00000
17 -13.07856 1.00000 -10.66483 0.00000
18 -6.95118 0.00000 -6.47276 0.00000
19 -6.67216 0.00000 -6.30192 0.00000
20 -3.85140 0.00000 -3.75330 0.00000
21 -3.43171 0.00000 -3.21461 0.00000
22 -2.86863 0.00000 -2.73545 0.00000
23 -2.33172 0.00000 -2.14183 0.00000
24 -1.64193 0.00000 -1.58762 0.00000
25 -1.61787 0.00000 -1.43749 0.00000
26 -1.41842 0.00000 -1.27453 0.00000
27 -0.65098 0.00000 -0.60742 0.00000
28 -0.58344 0.00000 -0.46389 0.00000
29 -0.29963 0.00000 -0.21614 0.00000
30 0.11067 0.00000 0.17585 0.00000
31 0.18408 0.00000 0.30869 0.00000
32 0.34802 0.00000 0.40940 0.00000
33 0.64634 0.00000 0.72952 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.349, 5.159, 3.071): 6.082 -5.574
1 ( 2.328, 2.995, 3.722): 4.887 -4.644
2 ( 4.892, 5.536, 3.294): 4.853 -4.633
3 ( 4.889, 3.220, 4.848): 3.489 -2.938
4 ( 5.163, 3.745, 4.905): 5.104 -4.907
5 ( 5.096, 4.587, 4.020): 5.227 -5.058
6 ( 4.063, 4.666, 3.460): 5.163 -5.034
7 ( 3.345, 2.889, 4.335): 5.194 -5.010
8 ( 2.927, 4.900, 3.033): 6.154 -5.861
9 ( 3.436, 2.110, 5.276): 4.929 -4.608
10 ( 6.071, 4.536, 4.722): 4.950 -4.613
11 ( 5.359, 2.795, 5.622): 4.922 -4.610
12 ( 2.702, 5.622, 2.700): 6.060 -5.656
13 ( 3.213, 3.806, 3.604): 5.140 -5.003
14 ( 4.303, 2.950, 5.085): 5.132 -4.933
15 ( 2.460, 4.977, 2.586): 6.121 -5.605
16 ( 4.506, 4.761, 3.919): 3.432 -2.929
17 ( 3.142, 3.442, 4.245): 3.503 -3.009
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.231, 5.061, 2.771): 6.251 -5.755
1 ( 4.889, 5.550, 3.302): 4.862 -4.643
2 ( 2.313, 2.998, 3.730): 4.904 -4.665
3 ( 5.206, 3.721, 4.849): 5.144 -4.945
4 ( 4.293, 2.931, 5.068): 5.160 -4.964
5 ( 3.246, 3.042, 4.533): 5.114 -4.921
6 ( 3.191, 3.843, 3.652): 5.189 -5.059
7 ( 4.046, 4.697, 3.489): 5.196 -5.066
8 ( 2.920, 4.810, 2.811): 5.729 -5.329
9 ( 6.065, 4.537, 4.727): 4.941 -4.601
10 ( 4.888, 4.745, 4.341): 4.287 -3.968
11 ( 5.377, 2.769, 5.607): 4.933 -4.625
12 ( 2.698, 5.623, 2.685): 6.074 -5.683
13 ( 3.434, 2.121, 5.282): 4.920 -4.597
14 ( 5.178, 4.391, 3.878): 4.389 -4.080
15 ( 2.759, 5.019, 3.275): 5.319 -4.823
16 ( 3.640, 2.844, 4.394): 3.465 -2.980
--------------------------------------------------
Total SIC energy : 10.89065
Stabilizing potential: 0.00000
Center of Charge: [ 4.12098649 4.26842499 4.03289266]
Total Magnetic Moment: 1.000000
Spin contamination: 0.202209 electrons
Local Magnetic Moments:
0 -0.0976237703271
1 0.376625183297
2 -0.0604708359689
3 0.126556485092
4 0.119909134999
5 0.194962814952
6 0.00216205495246
7 -0.0105590992401
8 0.00130580869012
9 -0.00426260276622
10 -0.00523645394029
11 -0.00197886160635
12 0.358610141867
Forces in eV/Ang:
0 C 0.12567 -0.14015 -0.08046
1 C -0.10325 -0.00312 -0.00344
2 C 0.07081 0.05573 0.14681
3 C 0.05290 0.02103 0.03062
4 C -0.03207 0.06692 0.03802
5 C -0.12864 0.10816 -0.05036
6 H -0.07930 -0.08235 -0.06555
7 H 0.13192 0.09462 0.09666
8 H 0.01969 0.06714 -0.02422
9 H 0.08750 0.00141 0.05418
10 H -0.14681 0.01249 0.04418
11 H 0.13807 0.04409 -0.04232
12 O -0.00313 -0.08177 -0.07994
Positions:
0 C 3.6782 2.6539 4.9074
1 C 4.9601 3.1358 5.1662
2 C 5.4508 4.2942 4.5407
3 C 4.6993 4.9574 3.6380
4 C 3.4110 4.4565 3.4181
5 C 2.9321 3.2394 3.9472
6 H 3.3077 1.8165 5.4593
7 H 5.5883 2.5783 5.8329
8 H 6.4109 4.6600 4.8171
9 H 5.0139 5.8594 3.1439
10 H 1.9790 2.8720 3.6266
11 H 2.8251 6.0390 2.5601
12 O 2.5278 5.1577 2.8227
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 19:18:01 -0.28 -62.917616 0 13 +1.0000
iter: 2 19:18:12 -1.55 -1.89 -63.134035 0 4 +1.0000
iter: 3 19:18:23 -2.44 -1.85 -63.161560 0 5 +1.0000
iter: 4 19:18:34 -1.49 -1.77 -63.062237 0 7 +1.0000
iter: 5 19:18:44 -2.22 -2.70 -63.090687 0 4 +1.0000
iter: 6 19:18:55 -2.61 -2.56 -63.097711 0 5 +1.0000
iter: 7 19:19:13 -2.99 -2.34 -63.094246 0 5 +1.0000
iter: 8 19:19:24 -3.15 -2.52 -63.092551 0 5 +1.0000
iter: 9 19:19:35 -3.92 -2.70 -63.093754 0 4 +1.0000
iter: 10 19:20:00 -3.13 -2.64 -63.091658 0 5 +1.0000
iter: 11 19:20:10 -3.29 -2.96 -63.092144 0 5 +1.0000
iter: 12 19:20:21 -3.50 -2.92 -63.092125 0 5 +1.0000
iter: 13 19:20:32 -4.03 -3.29 -63.092258 0 4 +1.0000
iter: 14 19:20:57 -3.83 -3.23 -63.092316 0 5 +1.0000
iter: 15 19:21:13 -4.43 -3.21 -63.092430 0 3 +1.0000
iter: 16 19:21:34 -4.52 -3.13 -63.092415 0 4 +1.0000
iter: 17 19:21:45 -4.14 -3.12 -63.092181 0 4 +1.0000
iter: 18 19:21:56 -4.30 -3.26 -63.092401 0 4 +1.0000
iter: 19 19:22:06 -5.14 -3.20 -63.092360 0 3 +1.0000
iter: 20 19:22:39 -4.44 -3.17 -63.092150 0 4 +1.0000
iter: 21 19:22:50 -3.66 -3.30 -63.092336 0 5 +1.0000
iter: 22 19:23:01 -3.70 -3.05 -63.092192 0 5 +1.0000
iter: 23 19:23:11 -4.40 -3.32 -63.092203 0 3 +1.0000
iter: 24 19:23:22 -3.87 -3.34 -63.092146 0 4 +1.0000
iter: 25 19:23:33 -4.34 -3.25 -63.092275 0 4 +1.0000
iter: 26 19:23:44 -4.45 -3.40 -63.092255 0 4 +1.0000
iter: 27 19:23:54 -4.33 -3.26 -63.092321 0 4 +1.0000
iter: 28 19:24:05 -4.22 -3.17 -63.092283 0 4 +1.0000
iter: 29 19:24:16 -3.69 -3.39 -63.092435 0 4 +1.0000
iter: 30 19:24:27 -4.09 -3.07 -63.092560 0 4 +1.0000
iter: 31 19:24:51 -3.83 -3.04 -63.092126 0 4 +1.0000
iter: 32 19:25:02 -3.92 -3.30 -63.092070 0 4 +1.0000
iter: 33 19:25:13 -4.35 -3.45 -63.092243 0 3 +1.0000
iter: 34 19:25:44 -4.48 -3.42 -63.092199 0 4 +1.0000
iter: 35 19:26:02 -4.38 -3.51 -63.092222 0 4 +1.0000
iter: 36 19:26:13 -4.76 -3.39 -63.092453 0 2 +1.0000
iter: 37 19:26:42 -5.05 -3.32 -63.092273 0 3 +1.0000
iter: 38 19:26:58 -5.37 -3.43 -63.092215 0 3 +1.0000
iter: 39 19:27:08 -5.41 -3.41 -63.092213 0 3 +1.0000
iter: 40 19:27:19 -4.72 -3.42 -63.092187 0 3 +1.0000
iter: 41 19:27:30 -4.78 -3.67 -63.092181 0 3 +1.0000
iter: 42 19:27:40 -5.09 -3.73 -63.092220 0 3 +1.0000
iter: 43 19:27:44 -5.45 -3.74 -63.092239 0 3 +1.0000
iter: 44 19:27:54 -5.79 -3.70 -63.092200 0 4 +1.0000
iter: 45 19:27:58 -5.24 -3.97 -63.092185 0 3 +1.0000
iter: 46 19:28:08 -5.36 -4.10 -63.092186 0 2 +1.0000
iter: 47 19:28:18 -5.37 -3.91 -63.092173 0 2 +1.0000
iter: 48 19:28:41 -5.56 -3.71 -63.092228 0 3 +1.0000
iter: 49 19:28:52 -6.15 -3.83 -63.092198 0 2 +1.0000
iter: 50 19:28:56 -6.07 -3.89 -63.092187 0 2 +1.0000
iter: 51 19:29:00 -6.11 -3.79 -63.092223 0 3 +1.0000
iter: 52 19:29:03 -5.21 -3.87 -63.092215 0 3 +1.0000
iter: 53 19:29:13 -5.72 -4.03 -63.092179 0 2 +1.0000
iter: 54 19:29:24 -5.59 -4.08 -63.092182 0 3 +1.0000
iter: 55 19:29:28 -5.74 -4.07 -63.092105 0 2 +1.0000
iter: 56 19:29:38 -5.77 -3.95 -63.092196 0 3 +1.0000
iter: 57 19:29:42 -5.95 -4.27 -63.092213 0 2 +1.0000
iter: 58 19:29:46 -5.83 -4.48 -63.092208 0 2 +1.0000
iter: 59 19:29:50 -6.16 -4.30 -63.092161 0 1 +1.0000
iter: 60 19:29:53 -6.12 -4.28 -63.092194 0 2 +1.0000
iter: 61 19:29:57 -6.99 -4.65 -63.092148 0 1 +1.0000
iter: 62 19:30:01 -6.48 -4.64 -63.092217 0 2 +1.0000
iter: 63 19:30:05 -6.94 -4.48 -63.092293 0 1 +1.0000
iter: 64 19:30:09 -7.27 -4.44 -63.092143 0 1 +1.0000
iter: 65 19:30:12 -7.59 -4.51 -63.092122 0 1 +1.0000
------------------------------------
Converged After 65 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.896708
Potential: -84.233182
External: +0.000000
XC: -60.169416
Entropy (-ST): -0.000000
Local: +1.413768
-------------------------
Free Energy: -63.092122
Zero Kelvin: -63.092122
Fermi Level: -11.87242
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.89614 1.00000 -37.32546 1.00000
1 -30.82411 1.00000 -30.56210 1.00000
2 -28.05710 1.00000 -27.82161 1.00000
3 -27.67079 1.00000 -27.38579 1.00000
4 -25.11807 1.00000 -24.90142 1.00000
5 -24.10877 1.00000 -23.89495 1.00000
6 -22.60193 1.00000 -22.43075 1.00000
7 -21.04349 1.00000 -20.81831 1.00000
8 -20.58661 1.00000 -20.43816 1.00000
9 -19.66801 1.00000 -19.11619 1.00000
10 -19.13374 1.00000 -19.04091 1.00000
11 -19.03490 1.00000 -18.90143 1.00000
12 -18.26905 1.00000 -18.18296 1.00000
13 -17.39208 1.00000 -17.14747 1.00000
14 -16.64455 1.00000 -16.59269 1.00000
15 -16.21214 1.00000 -15.93922 1.00000
16 -13.68654 1.00000 -13.94315 1.00000
17 -13.07721 1.00000 -10.66764 0.00000
18 -6.93791 0.00000 -6.47510 0.00000
19 -6.67355 0.00000 -6.28892 0.00000
20 -3.85587 0.00000 -3.76073 0.00000
21 -3.41466 0.00000 -3.19668 0.00000
22 -2.87657 0.00000 -2.74189 0.00000
23 -2.34448 0.00000 -2.15237 0.00000
24 -1.63965 0.00000 -1.58285 0.00000
25 -1.60962 0.00000 -1.42985 0.00000
26 -1.42296 0.00000 -1.28049 0.00000
27 -0.64334 0.00000 -0.59882 0.00000
28 -0.57655 0.00000 -0.45720 0.00000
29 -0.30039 0.00000 -0.21793 0.00000
30 0.10954 0.00000 0.17874 0.00000
31 0.18714 0.00000 0.30837 0.00000
32 0.35620 0.00000 0.41574 0.00000
33 0.64843 0.00000 0.72598 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.351, 5.164, 3.067): 6.083 -5.574
1 ( 2.324, 3.001, 3.725): 4.888 -4.644
2 ( 4.896, 5.539, 3.298): 4.854 -4.634
3 ( 4.885, 3.222, 4.851): 3.484 -2.931
4 ( 5.165, 3.744, 4.903): 5.105 -4.909
5 ( 5.099, 4.589, 4.022): 5.226 -5.056
6 ( 4.064, 4.671, 3.467): 5.162 -5.034
7 ( 3.344, 2.891, 4.332): 5.193 -5.009
8 ( 2.930, 4.905, 3.036): 6.155 -5.862
9 ( 3.435, 2.106, 5.266): 4.929 -4.608
10 ( 6.076, 4.531, 4.719): 4.954 -4.616
11 ( 5.361, 2.793, 5.617): 4.921 -4.610
12 ( 2.708, 5.626, 2.700): 6.055 -5.651
13 ( 3.211, 3.813, 3.609): 5.141 -5.004
14 ( 4.304, 2.947, 5.080): 5.135 -4.937
15 ( 2.468, 4.981, 2.584): 6.122 -5.607
16 ( 4.511, 4.765, 3.923): 3.430 -2.927
17 ( 3.141, 3.446, 4.244): 3.501 -3.006
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.236, 5.064, 2.768): 6.252 -5.756
1 ( 4.892, 5.554, 3.307): 4.863 -4.643
2 ( 2.309, 3.004, 3.733): 4.905 -4.665
3 ( 5.206, 3.721, 4.849): 5.143 -4.944
4 ( 4.294, 2.928, 5.063): 5.162 -4.966
5 ( 3.247, 3.040, 4.528): 5.116 -4.924
6 ( 3.189, 3.850, 3.657): 5.189 -5.059
7 ( 4.047, 4.703, 3.497): 5.195 -5.065
8 ( 2.925, 4.814, 2.814): 5.732 -5.333
9 ( 6.071, 4.532, 4.724): 4.946 -4.604
10 ( 4.894, 4.747, 4.344): 4.291 -3.971
11 ( 5.379, 2.767, 5.602): 4.933 -4.626
12 ( 2.704, 5.628, 2.685): 6.070 -5.678
13 ( 3.434, 2.116, 5.272): 4.920 -4.597
14 ( 5.179, 4.392, 3.879): 4.383 -4.072
15 ( 2.762, 5.024, 3.276): 5.312 -4.815
16 ( 3.640, 2.846, 4.391): 3.460 -2.973
--------------------------------------------------
Total SIC energy : 10.89600
Stabilizing potential: 0.00000
Center of Charge: [ 4.12398321 4.27213338 4.03258859]
Total Magnetic Moment: 1.000000
Spin contamination: 0.202839 electrons
Local Magnetic Moments:
0 -0.0978468352581
1 0.375577670759
2 -0.0609317584217
3 0.126953144074
4 0.119311311722
5 0.195280506251
6 0.00214889973191
7 -0.0107205243214
8 0.00118858220584
9 -0.00428066257888
10 -0.0053652401476
11 -0.0019696932173
12 0.360654599201
Forces in eV/Ang:
0 C 0.00879 -0.06327 -0.04883
1 C 0.00930 -0.06464 -0.05869
2 C -0.05656 0.07850 0.09058
3 C 0.05002 -0.03641 0.07879
4 C -0.05344 0.03982 -0.06160
5 C 0.00286 0.07806 0.00222
6 H -0.03368 -0.09040 -0.06212
7 H 0.10205 0.08741 0.12999
8 H 0.07357 0.07885 0.01175
9 H 0.08098 -0.00129 0.03386
10 H -0.14717 0.04147 0.02143
11 H 0.09027 -0.06760 -0.02088
12 O 0.00269 0.06247 -0.06675
Positions:
0 C 3.6798 2.6463 4.8944
1 C 4.9602 3.1305 5.1591
2 C 5.4529 4.2913 4.5364
3 C 4.7013 4.9595 3.6391
4 C 3.4096 4.4642 3.4229
5 C 2.9269 3.2463 3.9474
6 H 3.3025 1.8083 5.4422
7 H 5.5967 2.5723 5.8197
8 H 6.4161 4.6533 4.8078
9 H 5.0187 5.8613 3.1475
10 H 1.9688 2.8847 3.6308
11 H 2.8331 6.0449 2.5594
12 O 2.5291 5.1656 2.8241
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 19:30:55 -0.05 -62.782687 0 13 +1.0000
iter: 2 19:31:06 -1.31 -1.73 -63.186370 0 4 +1.0000
iter: 3 19:31:17 -2.17 -1.68 -63.242879 0 5 +1.0000
iter: 4 19:31:34 -1.22 -1.60 -63.033253 0 7 +1.0000
iter: 5 19:31:45 -1.91 -2.52 -63.090141 0 5 +1.0000
iter: 6 19:31:56 -2.29 -2.45 -63.104422 0 5 +1.0000
iter: 7 19:32:06 -2.82 -2.20 -63.105105 0 4 +1.0000
iter: 8 19:32:17 -3.01 -2.25 -63.098698 0 5 +1.0000
iter: 9 19:32:28 -3.45 -2.43 -63.098095 0 4 +1.0000
iter: 10 19:32:39 -2.88 -2.54 -63.094895 0 5 +1.0000
iter: 11 19:32:50 -3.14 -2.77 -63.097511 0 5 +1.0000
iter: 12 19:33:01 -3.03 -2.54 -63.095460 0 6 +1.0000
iter: 13 19:33:11 -3.46 -2.88 -63.095928 0 4 +1.0000
iter: 14 19:33:22 -3.31 -3.02 -63.096478 0 5 +1.0000
iter: 15 19:33:33 -3.62 -2.83 -63.096940 0 4 +1.0000
iter: 16 19:33:44 -3.97 -2.78 -63.097006 0 4 +1.0000
iter: 17 19:33:55 -4.50 -2.79 -63.096768 0 3 +1.0000
iter: 18 19:34:06 -3.85 -2.81 -63.095997 0 4 +1.0000
iter: 19 19:34:16 -3.99 -2.97 -63.095989 0 4 +1.0000
iter: 20 19:34:27 -4.36 -2.96 -63.096016 0 4 +1.0000
iter: 21 19:34:38 -4.06 -3.10 -63.095838 0 4 +1.0000
iter: 22 19:34:49 -4.20 -3.16 -63.095947 0 4 +1.0000
iter: 23 19:35:13 -4.35 -3.34 -63.095975 0 4 +1.0000
iter: 24 19:35:34 -4.34 -3.49 -63.095836 0 3 +1.0000
iter: 25 19:35:45 -4.63 -3.66 -63.095937 0 3 +1.0000
iter: 26 19:35:56 -5.19 -3.62 -63.095996 0 3 +1.0000
iter: 27 19:36:28 -5.10 -3.69 -63.095997 0 3 +1.0000
iter: 28 19:36:56 -5.56 -3.71 -63.095996 0 1 +1.0000
iter: 29 19:37:07 -5.99 -3.69 -63.095994 0 2 +1.0000
iter: 30 19:37:11 -5.27 -3.71 -63.095940 0 3 +1.0000
iter: 31 19:37:22 -5.31 -3.77 -63.095919 0 2 +1.0000
iter: 32 19:37:26 -5.60 -3.69 -63.096056 0 2 +1.0000
iter: 33 19:37:43 -5.12 -3.69 -63.096013 0 3 +1.0000
iter: 34 19:37:54 -5.56 -3.77 -63.096047 0 2 +1.0000
iter: 35 19:37:58 -5.47 -3.73 -63.095990 0 3 +1.0000
iter: 36 19:38:01 -6.00 -3.84 -63.096032 0 3 +1.0000
iter: 37 19:38:05 -5.53 -3.91 -63.095940 0 3 +1.0000
iter: 38 19:38:16 -5.84 -3.86 -63.095992 0 2 +1.0000
iter: 39 19:38:27 -5.30 -3.83 -63.096049 0 3 +1.0000
iter: 40 19:38:37 -5.72 -3.99 -63.095947 0 3 +1.0000
iter: 41 19:38:47 -6.20 -4.00 -63.095993 0 2 +1.0000
iter: 42 19:38:51 -6.59 -4.03 -63.095965 0 2 +1.0000
iter: 43 19:38:55 -6.01 -4.06 -63.095993 0 3 +1.0000
iter: 44 19:38:59 -6.20 -4.10 -63.095996 0 3 +1.0000
iter: 45 19:39:03 -6.34 -4.44 -63.095931 0 2 +1.0000
iter: 46 19:39:07 -6.58 -4.72 -63.096001 0 1 +1.0000
iter: 47 19:39:10 -6.64 -4.68 -63.095961 0 2 +1.0000
iter: 48 19:39:14 -6.87 -4.44 -63.095990 0 2 +1.0000
iter: 49 19:39:18 -7.05 -4.55 -63.095972 0 2 +1.0000
iter: 50 19:39:22 -7.33 -4.43 -63.096007 0 1 +1.0000
iter: 51 19:39:32 -7.14 -4.39 -63.095934 0 1 +1.0000
iter: 52 19:39:43 -7.30 -4.35 -63.095927 0 1 +1.0000
iter: 53 19:39:46 -7.76 -4.36 -63.096057 0 1 +1.0000
------------------------------------
Converged After 53 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.601704
Potential: -84.015281
External: +0.000000
XC: -60.092652
Entropy (-ST): -0.000000
Local: +1.410171
-------------------------
Free Energy: -63.096057
Zero Kelvin: -63.096057
Fermi Level: -11.87155
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.89375 1.00000 -37.32152 1.00000
1 -30.81493 1.00000 -30.55212 1.00000
2 -28.05665 1.00000 -27.82140 1.00000
3 -27.65532 1.00000 -27.36960 1.00000
4 -25.10849 1.00000 -24.89300 1.00000
5 -24.09627 1.00000 -23.87943 1.00000
6 -22.59817 1.00000 -22.42670 1.00000
7 -21.03984 1.00000 -20.81389 1.00000
8 -20.57239 1.00000 -20.42427 1.00000
9 -19.66459 1.00000 -19.11323 1.00000
10 -19.12788 1.00000 -19.03329 1.00000
11 -19.02856 1.00000 -18.90316 1.00000
12 -18.27188 1.00000 -18.18325 1.00000
13 -17.37629 1.00000 -17.13208 1.00000
14 -16.64632 1.00000 -16.59364 1.00000
15 -16.20482 1.00000 -15.93707 1.00000
16 -13.68448 1.00000 -13.94232 1.00000
17 -13.07565 1.00000 -10.66744 0.00000
18 -6.93125 0.00000 -6.46961 0.00000
19 -6.67035 0.00000 -6.28392 0.00000
20 -3.84933 0.00000 -3.75713 0.00000
21 -3.39866 0.00000 -3.17980 0.00000
22 -2.88341 0.00000 -2.74731 0.00000
23 -2.35882 0.00000 -2.16488 0.00000
24 -1.64102 0.00000 -1.58240 0.00000
25 -1.60392 0.00000 -1.42381 0.00000
26 -1.42775 0.00000 -1.28609 0.00000
27 -0.64150 0.00000 -0.59585 0.00000
28 -0.56795 0.00000 -0.44850 0.00000
29 -0.30393 0.00000 -0.22122 0.00000
30 0.10893 0.00000 0.17755 0.00000
31 0.18579 0.00000 0.30764 0.00000
32 0.36130 0.00000 0.42038 0.00000
33 0.65078 0.00000 0.72342 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.351, 5.173, 3.068): 6.084 -5.575
1 ( 2.316, 3.012, 3.728): 4.885 -4.640
2 ( 4.899, 5.541, 3.301): 4.855 -4.634
3 ( 4.881, 3.215, 4.847): 3.482 -2.929
4 ( 5.166, 3.739, 4.896): 5.104 -4.908
5 ( 5.100, 4.588, 4.021): 5.228 -5.059
6 ( 4.064, 4.677, 3.471): 5.162 -5.034
7 ( 3.342, 2.892, 4.327): 5.194 -5.011
8 ( 2.930, 4.913, 3.039): 6.156 -5.863
9 ( 3.434, 2.097, 5.250): 4.927 -4.606
10 ( 6.080, 4.525, 4.712): 4.954 -4.615
11 ( 5.365, 2.787, 5.606): 4.918 -4.607
12 ( 2.712, 5.633, 2.700): 6.052 -5.647
13 ( 3.207, 3.821, 3.613): 5.141 -5.004
14 ( 4.306, 2.939, 5.071): 5.133 -4.936
15 ( 2.470, 4.988, 2.586): 6.122 -5.606
16 ( 4.517, 4.767, 3.926): 3.429 -2.926
17 ( 3.139, 3.451, 4.239): 3.497 -3.002
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.237, 5.074, 2.770): 6.250 -5.753
1 ( 4.896, 5.556, 3.309): 4.864 -4.643
2 ( 2.300, 3.015, 3.736): 4.903 -4.662
3 ( 5.207, 3.717, 4.844): 5.140 -4.941
4 ( 4.296, 2.919, 5.053): 5.161 -4.965
5 ( 3.248, 3.038, 4.522): 5.118 -4.927
6 ( 3.185, 3.858, 3.661): 5.189 -5.058
7 ( 4.047, 4.708, 3.500): 5.194 -5.064
8 ( 2.925, 4.820, 2.816): 5.723 -5.321
9 ( 6.075, 4.526, 4.717): 4.946 -4.604
10 ( 4.898, 4.746, 4.344): 4.287 -3.966
11 ( 5.383, 2.761, 5.591): 4.930 -4.623
12 ( 2.708, 5.635, 2.685): 6.069 -5.676
13 ( 3.432, 2.108, 5.256): 4.919 -4.596
14 ( 5.179, 4.392, 3.876): 4.391 -4.082
15 ( 2.763, 5.032, 3.279): 5.323 -4.829
16 ( 3.637, 2.846, 4.382): 3.456 -2.969
--------------------------------------------------
Total SIC energy : 10.90489
Stabilizing potential: 0.00000
Center of Charge: [ 4.12678099 4.27293853 4.02856663]
Total Magnetic Moment: 1.000000
Spin contamination: 0.203270 electrons
Local Magnetic Moments:
0 -0.0983094718371
1 0.37678837005
2 -0.0609813570551
3 0.126443531007
4 0.119221502062
5 0.195451654252
6 0.00213752937332
7 -0.0109221459508
8 0.00108549811892
9 -0.00427191813011
10 -0.00551793268126
11 -0.00198443431039
12 0.360859175102
Forces in eV/Ang:
0 C -0.05016 0.00737 0.03096
1 C 0.09855 -0.08880 -0.08569
2 C -0.07579 0.04139 0.13567
3 C -0.00817 -0.02702 0.07416
4 C -0.07169 -0.01778 -0.09463
5 C 0.02731 0.07001 -0.00605
6 H 0.01425 -0.09034 -0.06387
7 H 0.03349 0.09649 0.11563
8 H 0.05403 0.06840 0.02523
9 H 0.07939 0.01082 0.01434
10 H -0.08623 0.06954 0.03374
11 H 0.05423 -0.10464 -0.01040
12 O 0.03983 0.13439 -0.09119
Positions:
0 C 3.6819 2.6411 4.8904
1 C 4.9610 3.1288 5.1622
2 C 5.4524 4.2929 4.5424
3 C 4.7028 4.9618 3.6453
4 C 3.4094 4.4693 3.4283
5 C 2.9249 3.2511 3.9495
6 H 3.2987 1.8023 5.4348
7 H 5.6052 2.5750 5.8197
8 H 6.4192 4.6517 4.8076
9 H 5.0236 5.8621 3.1525
10 H 1.9629 2.8940 3.6319
11 H 2.8412 6.0444 2.5531
12 O 2.5313 5.1686 2.8229
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 19:40:11 -0.49 -62.981573 0 13 +1.0000
iter: 2 19:40:22 -1.72 -1.94 -63.131683 0 4 +1.0000
iter: 3 19:40:33 -2.57 -1.89 -63.153124 0 5 +1.0000
iter: 4 19:40:44 -1.61 -1.81 -63.073130 0 7 +1.0000
iter: 5 19:40:55 -2.28 -2.66 -63.098372 0 4 +1.0000
iter: 6 19:41:06 -2.54 -2.54 -63.107011 0 5 +1.0000
iter: 7 19:41:17 -2.84 -2.27 -63.101928 0 5 +1.0000
iter: 8 19:41:27 -3.40 -2.47 -63.101753 0 5 +1.0000
iter: 9 19:41:38 -4.07 -2.55 -63.102678 0 3 +1.0000
iter: 10 19:41:56 -3.17 -2.52 -63.099037 0 5 +1.0000
iter: 11 19:42:07 -3.37 -2.89 -63.099917 0 5 +1.0000
iter: 12 19:42:17 -3.13 -2.74 -63.099104 0 5 +1.0000
iter: 13 19:42:28 -3.52 -3.10 -63.099672 0 4 +1.0000
iter: 14 19:42:46 -3.62 -3.21 -63.100191 0 4 +1.0000
iter: 15 19:43:11 -3.88 -2.93 -63.100527 0 3 +1.0000
iter: 16 19:43:27 -4.28 -2.86 -63.100178 0 4 +1.0000
iter: 17 19:43:38 -4.98 -2.95 -63.100269 0 2 +1.0000
iter: 18 19:43:49 -5.00 -2.96 -63.100353 0 4 +1.0000
iter: 19 19:44:17 -4.25 -2.92 -63.100469 0 4 +1.0000
iter: 20 19:44:27 -3.47 -2.88 -63.099151 0 5 +1.0000
iter: 21 19:44:38 -3.87 -3.13 -63.099566 0 3 +1.0000
iter: 22 19:44:49 -3.74 -3.17 -63.099847 0 5 +1.0000
iter: 23 19:45:00 -4.50 -3.15 -63.099756 0 4 +1.0000
iter: 24 19:45:10 -3.71 -3.25 -63.099434 0 4 +1.0000
iter: 25 19:45:21 -4.22 -3.61 -63.099724 0 3 +1.0000
iter: 26 19:45:53 -4.55 -3.56 -63.099758 0 3 +1.0000
iter: 27 19:46:35 -4.95 -3.52 -63.099778 0 1 +1.0000
iter: 28 19:46:55 -4.74 -3.48 -63.099806 0 3 +1.0000
iter: 29 19:47:05 -4.99 -3.31 -63.099829 0 3 +1.0000
iter: 30 19:47:35 -4.96 -3.36 -63.099761 0 3 +1.0000
iter: 31 19:47:52 -5.27 -3.50 -63.099718 0 2 +1.0000
iter: 32 19:48:18 -5.48 -3.57 -63.099748 0 3 +1.0000
iter: 33 19:48:29 -5.81 -3.55 -63.099752 0 3 +1.0000
iter: 34 19:48:39 -5.17 -3.55 -63.099731 0 3 +1.0000
iter: 35 19:48:49 -4.63 -3.71 -63.099726 0 3 +1.0000
iter: 36 19:49:07 -4.94 -3.71 -63.099665 0 2 +1.0000
iter: 37 19:49:18 -4.48 -3.64 -63.099702 0 4 +1.0000
iter: 38 19:49:28 -5.09 -3.77 -63.099723 0 2 +1.0000
iter: 39 19:49:39 -5.46 -3.69 -63.099741 0 3 +1.0000
iter: 40 19:49:43 -6.09 -3.78 -63.099761 0 2 +1.0000
iter: 41 19:49:47 -5.20 -3.79 -63.099732 0 3 +1.0000
iter: 42 19:49:57 -5.77 -3.85 -63.099719 0 3 +1.0000
iter: 43 19:50:01 -4.76 -3.83 -63.099735 0 3 +1.0000
iter: 44 19:50:12 -5.30 -3.63 -63.099706 0 3 +1.0000
iter: 45 19:50:23 -5.95 -3.76 -63.099763 0 3 +1.0000
iter: 46 19:50:26 -5.54 -3.80 -63.099731 0 3 +1.0000
iter: 47 19:50:30 -5.84 -3.94 -63.099671 0 2 +1.0000
iter: 48 19:50:34 -6.29 -3.98 -63.099785 0 2 +1.0000
iter: 49 19:50:38 -6.85 -3.99 -63.099737 0 2 +1.0000
iter: 50 19:50:42 -6.85 -4.01 -63.099667 0 2 +1.0000
iter: 51 19:50:45 -6.81 -4.08 -63.099701 0 2 +1.0000
iter: 52 19:50:49 -7.12 -4.11 -63.099599 0 1 +1.0000
iter: 53 19:50:53 -6.35 -4.13 -63.099683 0 2 +1.0000
iter: 54 19:50:57 -6.57 -4.17 -63.099676 0 2 +1.0000
iter: 55 19:51:01 -6.74 -4.27 -63.099681 0 1 +1.0000
iter: 56 19:51:04 -5.71 -4.28 -63.099711 0 3 +1.0000
iter: 57 19:51:08 -6.01 -4.01 -63.099878 0 2 +1.0000
iter: 58 19:51:12 -6.30 -4.17 -63.099761 0 2 +1.0000
iter: 59 19:51:16 -6.38 -4.38 -63.099734 0 2 +1.0000
iter: 60 19:51:20 -6.52 -4.52 -63.099936 0 1 +1.0000
iter: 61 19:51:24 -6.75 -4.59 -63.099695 0 2 +1.0000
iter: 62 19:51:27 -7.36 -4.73 -63.099711 0 1 +1.0000
iter: 63 19:51:31 -7.57 -4.76 -63.099773 0 1 +1.0000
------------------------------------
Converged After 63 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.038270
Potential: -83.587868
External: +0.000000
XC: -59.958418
Entropy (-ST): -0.000000
Local: +1.408245
-------------------------
Free Energy: -63.099773
Zero Kelvin: -63.099773
Fermi Level: -11.87496
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.89267 1.00000 -37.32063 1.00000
1 -30.80152 1.00000 -30.53896 1.00000
2 -28.04832 1.00000 -27.81357 1.00000
3 -27.64530 1.00000 -27.36060 1.00000
4 -25.10180 1.00000 -24.88846 1.00000
5 -24.08138 1.00000 -23.86292 1.00000
6 -22.59337 1.00000 -22.42159 1.00000
7 -21.03534 1.00000 -20.81091 1.00000
8 -20.55833 1.00000 -20.41047 1.00000
9 -19.66056 1.00000 -19.09802 1.00000
10 -19.11457 1.00000 -19.02248 1.00000
11 -19.01878 1.00000 -18.90044 1.00000
12 -18.27991 1.00000 -18.19017 1.00000
13 -17.36690 1.00000 -17.12330 1.00000
14 -16.64492 1.00000 -16.59150 1.00000
15 -16.19551 1.00000 -15.93172 1.00000
16 -13.67597 1.00000 -13.92908 1.00000
17 -13.07858 1.00000 -10.67135 0.00000
18 -6.92578 0.00000 -6.46869 0.00000
19 -6.67475 0.00000 -6.28325 0.00000
20 -3.84493 0.00000 -3.75516 0.00000
21 -3.39272 0.00000 -3.17223 0.00000
22 -2.88857 0.00000 -2.75154 0.00000
23 -2.36919 0.00000 -2.17402 0.00000
24 -1.64223 0.00000 -1.58407 0.00000
25 -1.60105 0.00000 -1.42075 0.00000
26 -1.42785 0.00000 -1.28520 0.00000
27 -0.64545 0.00000 -0.59916 0.00000
28 -0.56063 0.00000 -0.44211 0.00000
29 -0.31136 0.00000 -0.22817 0.00000
30 0.10698 0.00000 0.17336 0.00000
31 0.18674 0.00000 0.30983 0.00000
32 0.36169 0.00000 0.42075 0.00000
33 0.65475 0.00000 0.72094 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.352, 5.178, 3.066): 6.084 -5.575
1 ( 2.312, 3.020, 3.730): 4.880 -4.635
2 ( 4.903, 5.543, 3.306): 4.854 -4.633
3 ( 4.872, 3.205, 4.853): 3.480 -2.927
4 ( 5.166, 3.738, 4.899): 5.103 -4.908
5 ( 5.101, 4.589, 4.026): 5.229 -5.059
6 ( 4.064, 4.682, 3.478): 5.161 -5.033
7 ( 3.340, 2.895, 4.328): 5.192 -5.010
8 ( 2.931, 4.917, 3.042): 6.155 -5.862
9 ( 3.433, 2.092, 5.243): 4.926 -4.603
10 ( 6.081, 4.525, 4.715): 4.953 -4.613
11 ( 5.369, 2.787, 5.607): 4.917 -4.605
12 ( 2.716, 5.635, 2.697): 6.052 -5.646
13 ( 3.206, 3.826, 3.617): 5.142 -5.005
14 ( 4.307, 2.935, 5.072): 5.129 -4.931
15 ( 2.474, 4.990, 2.585): 6.123 -5.608
16 ( 4.528, 4.771, 3.938): 3.429 -2.926
17 ( 3.137, 3.461, 4.230): 3.492 -2.995
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.240, 5.077, 2.768): 6.249 -5.753
1 ( 4.900, 5.557, 3.314): 4.863 -4.642
2 ( 2.296, 3.023, 3.738): 4.898 -4.657
3 ( 5.205, 3.718, 4.850): 5.138 -4.939
4 ( 4.298, 2.914, 5.052): 5.158 -4.962
5 ( 3.250, 3.035, 4.520): 5.119 -4.928
6 ( 3.184, 3.864, 3.667): 5.190 -5.060
7 ( 4.047, 4.713, 3.507): 5.192 -5.062
8 ( 2.927, 4.822, 2.818): 5.724 -5.323
9 ( 6.076, 4.526, 4.720): 4.945 -4.602
10 ( 4.901, 4.750, 4.350): 4.306 -3.988
11 ( 5.387, 2.762, 5.593): 4.929 -4.622
12 ( 2.713, 5.637, 2.681): 6.070 -5.677
13 ( 3.432, 2.102, 5.249): 4.917 -4.593
14 ( 5.178, 4.392, 3.882): 4.375 -4.063
15 ( 2.763, 5.037, 3.278): 5.319 -4.823
16 ( 3.635, 2.848, 4.381): 3.446 -2.957
--------------------------------------------------
Total SIC energy : 10.91597
Stabilizing potential: 0.00000
Center of Charge: [ 4.13013489 4.27257647 4.02847125]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204263 electrons
Local Magnetic Moments:
0 -0.0990631534165
1 0.377262578222
2 -0.0616019121566
3 0.126502179122
4 0.119100964985
5 0.196072816358
6 0.0021495226348
7 -0.0110028430365
8 0.00103778259307
9 -0.00429595739395
10 -0.00566039030267
11 -0.0019731099546
12 0.361471522345
Forces in eV/Ang:
0 C -0.10511 0.08801 0.02852
1 C 0.08628 -0.08295 -0.13973
2 C -0.04389 0.00188 0.11559
3 C -0.05181 0.00690 0.04098
4 C -0.07736 -0.04384 -0.11562
5 C 0.05326 0.00509 0.04501
6 H 0.05724 -0.07338 -0.08581
7 H -0.01789 0.06827 0.11754
8 H 0.01923 0.06027 0.04313
9 H 0.07452 0.00351 0.01309
10 H 0.00139 0.08444 0.06567
11 H 0.02650 -0.09590 -0.00016
12 O 0.09067 0.14440 -0.06913
Positions:
0 C 3.6829 2.6360 4.8841
1 C 4.9621 3.1239 5.1595
2 C 5.4498 4.2943 4.5468
3 C 4.7029 4.9640 3.6490
4 C 3.4078 4.4747 3.4313
5 C 2.9225 3.2573 3.9521
6 H 3.2950 1.7939 5.4207
7 H 5.6136 2.5773 5.8194
8 H 6.4202 4.6492 4.8086
9 H 5.0295 5.8625 3.1567
10 H 1.9561 2.9069 3.6361
11 H 2.8511 6.0440 2.5455
12 O 2.5332 5.1739 2.8215
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 19:51:49 -0.36 -62.949373 0 13 +1.0000
iter: 2 19:52:00 -1.65 -1.90 -63.138938 0 4 +1.0000
iter: 3 19:52:11 -2.51 -1.86 -63.162828 0 5 +1.0000
iter: 4 19:52:22 -1.59 -1.78 -63.078781 0 7 +1.0000
iter: 5 19:52:33 -2.30 -2.70 -63.101966 0 4 +1.0000
iter: 6 19:52:44 -2.69 -2.60 -63.108002 0 5 +1.0000
iter: 7 19:52:55 -3.16 -2.36 -63.106521 0 4 +1.0000
iter: 8 19:53:05 -3.43 -2.47 -63.104774 0 5 +1.0000
iter: 9 19:53:16 -4.06 -2.60 -63.105028 0 3 +1.0000
iter: 10 19:53:34 -3.28 -2.63 -63.103072 0 5 +1.0000
iter: 11 19:53:45 -3.61 -2.98 -63.103763 0 4 +1.0000
iter: 12 19:53:56 -3.49 -2.80 -63.103459 0 5 +1.0000
iter: 13 19:54:20 -3.94 -3.14 -63.103619 0 4 +1.0000
iter: 14 19:54:31 -4.13 -3.24 -63.103735 0 4 +1.0000
iter: 15 19:55:00 -4.25 -3.19 -63.103875 0 4 +1.0000
iter: 16 19:55:21 -4.32 -3.09 -63.103719 0 4 +1.0000
iter: 17 19:55:31 -4.74 -3.19 -63.103638 0 4 +1.0000
iter: 18 19:55:42 -5.05 -3.25 -63.103727 0 4 +1.0000
iter: 19 19:56:00 -4.41 -3.23 -63.103895 0 4 +1.0000
iter: 20 19:56:11 -4.04 -3.12 -63.103459 0 4 +1.0000
iter: 21 19:56:21 -3.87 -3.41 -63.103435 0 4 +1.0000
iter: 22 19:56:32 -4.40 -3.52 -63.103655 0 3 +1.0000
iter: 23 19:56:43 -5.20 -3.57 -63.103636 0 3 +1.0000
iter: 24 19:57:14 -4.73 -3.64 -63.103681 0 3 +1.0000
iter: 25 19:57:25 -5.14 -3.69 -63.103626 0 3 +1.0000
iter: 26 19:57:35 -5.38 -3.62 -63.103562 0 3 +1.0000
iter: 27 19:57:39 -5.72 -3.69 -63.103591 0 3 +1.0000
iter: 28 19:57:43 -4.71 -3.66 -63.103543 0 4 +1.0000
iter: 29 19:57:53 -5.45 -3.75 -63.103623 0 2 +1.0000
iter: 30 19:57:57 -5.78 -3.75 -63.103625 0 3 +1.0000
iter: 31 19:58:07 -6.05 -3.82 -63.103530 0 2 +1.0000
iter: 32 19:58:11 -5.53 -3.82 -63.103593 0 3 +1.0000
iter: 33 19:58:29 -4.48 -3.80 -63.103614 0 4 +1.0000
iter: 34 19:58:39 -4.87 -3.78 -63.103543 0 4 +1.0000
iter: 35 19:58:43 -5.57 -4.25 -63.103500 0 2 +1.0000
iter: 36 19:58:54 -5.93 -4.08 -63.103608 0 3 +1.0000
iter: 37 19:58:58 -6.81 -4.25 -63.103404 0 1 +1.0000
iter: 38 19:59:01 -6.40 -4.24 -63.103507 0 2 +1.0000
iter: 39 19:59:05 -6.69 -4.14 -63.103645 0 2 +1.0000
iter: 40 19:59:09 -7.38 -4.22 -63.103500 0 1 +1.0000
iter: 41 19:59:13 -6.44 -4.23 -63.103574 0 2 +1.0000
iter: 42 19:59:17 -5.99 -4.35 -63.103684 0 2 +1.0000
iter: 43 19:59:27 -6.26 -4.39 -63.103480 0 2 +1.0000
iter: 44 19:59:31 -7.09 -4.55 -63.103638 0 1 +1.0000
iter: 45 19:59:35 -6.87 -4.55 -63.103631 0 2 +1.0000
iter: 46 19:59:39 -7.47 -4.53 -63.103551 0 1 +1.0000
------------------------------------
Converged After 46 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.779397
Potential: -83.395511
External: +0.000000
XC: -59.893318
Entropy (-ST): -0.000000
Local: +1.405881
-------------------------
Free Energy: -63.103551
Zero Kelvin: -63.103551
Fermi Level: -11.88046
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.90326 1.00000 -37.33087 1.00000
1 -30.79423 1.00000 -30.53196 1.00000
2 -28.04325 1.00000 -27.80820 1.00000
3 -27.63869 1.00000 -27.35552 1.00000
4 -25.10276 1.00000 -24.89011 1.00000
5 -24.06605 1.00000 -23.84715 1.00000
6 -22.59613 1.00000 -22.42363 1.00000
7 -21.03228 1.00000 -20.80921 1.00000
8 -20.54870 1.00000 -20.40125 1.00000
9 -19.66133 1.00000 -19.08883 1.00000
10 -19.10719 1.00000 -19.01760 1.00000
11 -19.00426 1.00000 -18.89587 1.00000
12 -18.28901 1.00000 -18.19796 1.00000
13 -17.35292 1.00000 -17.11084 1.00000
14 -16.63902 1.00000 -16.58679 1.00000
15 -16.19795 1.00000 -15.93256 1.00000
16 -13.67113 1.00000 -13.92619 1.00000
17 -13.08599 1.00000 -10.67494 0.00000
18 -6.91857 0.00000 -6.46329 0.00000
19 -6.67553 0.00000 -6.28105 0.00000
20 -3.83261 0.00000 -3.74561 0.00000
21 -3.38412 0.00000 -3.16256 0.00000
22 -2.88975 0.00000 -2.75236 0.00000
23 -2.38018 0.00000 -2.18303 0.00000
24 -1.64662 0.00000 -1.58772 0.00000
25 -1.59915 0.00000 -1.41828 0.00000
26 -1.42766 0.00000 -1.28521 0.00000
27 -0.64652 0.00000 -0.59925 0.00000
28 -0.55139 0.00000 -0.43351 0.00000
29 -0.31361 0.00000 -0.22923 0.00000
30 0.11002 0.00000 0.17260 0.00000
31 0.19029 0.00000 0.31541 0.00000
32 0.35942 0.00000 0.42024 0.00000
33 0.66194 0.00000 0.72219 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.353, 5.185, 3.063): 6.083 -5.573
1 ( 2.307, 3.030, 3.733): 4.878 -4.632
2 ( 4.907, 5.543, 3.309): 4.854 -4.632
3 ( 4.869, 3.193, 4.848): 3.484 -2.932
4 ( 5.164, 3.737, 4.900): 5.101 -4.905
5 ( 5.099, 4.590, 4.029): 5.230 -5.060
6 ( 4.063, 4.686, 3.481): 5.161 -5.032
7 ( 3.338, 2.898, 4.328): 5.193 -5.012
8 ( 2.931, 4.922, 3.043): 6.157 -5.862
9 ( 3.432, 2.084, 5.232): 4.925 -4.601
10 ( 6.080, 4.524, 4.718): 4.950 -4.611
11 ( 5.373, 2.785, 5.606): 4.912 -4.600
12 ( 2.721, 5.638, 2.694): 6.055 -5.648
13 ( 3.204, 3.832, 3.620): 5.143 -5.007
14 ( 4.308, 2.931, 5.071): 5.124 -4.925
15 ( 2.476, 4.994, 2.584): 6.124 -5.609
16 ( 4.533, 4.774, 3.946): 3.429 -2.926
17 ( 3.136, 3.469, 4.225): 3.488 -2.990
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.242, 5.084, 2.767): 6.249 -5.752
1 ( 4.903, 5.558, 3.318): 4.862 -4.641
2 ( 2.291, 3.033, 3.743): 4.896 -4.654
3 ( 5.203, 3.718, 4.851): 5.137 -4.938
4 ( 4.300, 2.906, 5.047): 5.156 -4.960
5 ( 3.251, 3.035, 4.519): 5.118 -4.928
6 ( 3.181, 3.871, 3.671): 5.192 -5.062
7 ( 4.046, 4.717, 3.510): 5.191 -5.061
8 ( 2.927, 4.825, 2.820): 5.723 -5.322
9 ( 6.075, 4.525, 4.722): 4.943 -4.600
10 ( 4.901, 4.752, 4.354): 4.319 -4.003
11 ( 5.392, 2.761, 5.591): 4.924 -4.616
12 ( 2.718, 5.639, 2.677): 6.074 -5.681
13 ( 3.430, 2.094, 5.238): 4.917 -4.591
14 ( 5.176, 4.393, 3.886): 4.366 -4.052
15 ( 2.764, 5.044, 3.278): 5.320 -4.824
16 ( 3.632, 2.849, 4.377): 3.444 -2.955
--------------------------------------------------
Total SIC energy : 10.92329
Stabilizing potential: 0.00000
Center of Charge: [ 4.13363594 4.27195819 4.02661816]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204809 electrons
Local Magnetic Moments:
0 -0.0993360351939
1 0.378149252531
2 -0.0620030142079
3 0.12622030849
4 0.119074969494
5 0.195877925056
6 0.00212459048879
7 -0.0110515753947
8 0.00100282434836
9 -0.00429455309634
10 -0.00576022108668
11 -0.00196574741589
12 0.361961275987
Forces in eV/Ang:
0 C -0.12160 0.11371 0.04137
1 C 0.11171 -0.05511 -0.09808
2 C 0.01703 -0.04442 0.09193
3 C -0.06413 0.02620 0.03154
4 C -0.03497 -0.05449 -0.10219
5 C 0.02997 -0.01572 0.03392
6 H 0.09009 -0.05561 -0.06944
7 H -0.10562 0.06081 0.06040
8 H -0.03254 0.05753 0.04874
9 H 0.05748 0.00686 0.00365
10 H 0.05723 0.09232 0.08626
11 H 0.00733 -0.04432 -0.00042
12 O 0.09459 0.11272 -0.04910
Positions:
0 C 3.6834 2.6353 4.8845
1 C 4.9640 3.1221 5.1618
2 C 5.4458 4.2984 4.5574
3 C 4.7023 4.9661 3.6555
4 C 3.4076 4.4769 3.4324
5 C 2.9231 3.2609 3.9553
6 H 3.2947 1.7885 5.4145
7 H 5.6171 2.5854 5.8288
8 H 6.4179 4.6512 4.8178
9 H 5.0359 5.8622 3.1623
10 H 1.9553 2.9144 3.6417
11 H 2.8609 6.0407 2.5374
12 O 2.5367 5.1759 2.8181
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:00:04 -0.37 -62.956764 0 13 +1.0000
iter: 2 20:00:15 -1.60 -1.89 -63.153216 0 4 +1.0000
iter: 3 20:00:26 -2.47 -1.85 -63.183384 0 5 +1.0000
iter: 4 20:00:36 -1.44 -1.77 -63.068906 0 7 +1.0000
iter: 5 20:00:47 -2.17 -2.65 -63.106478 0 4 +1.0000
iter: 6 20:00:58 -2.52 -2.46 -63.116320 0 5 +1.0000
iter: 7 20:01:09 -2.95 -2.23 -63.112730 0 5 +1.0000
iter: 8 20:01:20 -3.31 -2.36 -63.110380 0 5 +1.0000
iter: 9 20:01:31 -3.98 -2.50 -63.110693 0 3 +1.0000
iter: 10 20:01:41 -3.10 -2.52 -63.106878 0 5 +1.0000
iter: 11 20:01:52 -3.55 -2.93 -63.107796 0 4 +1.0000
iter: 12 20:02:03 -3.20 -2.86 -63.107497 0 5 +1.0000
iter: 13 20:02:14 -3.57 -2.97 -63.107761 0 4 +1.0000
iter: 14 20:02:31 -3.74 -3.26 -63.108081 0 4 +1.0000
iter: 15 20:02:49 -3.66 -3.05 -63.108606 0 4 +1.0000
iter: 16 20:03:00 -3.80 -2.86 -63.108222 0 4 +1.0000
iter: 17 20:03:11 -4.49 -2.96 -63.108412 0 3 +1.0000
iter: 18 20:03:21 -4.83 -2.93 -63.108346 0 3 +1.0000
iter: 19 20:03:42 -4.15 -2.93 -63.108212 0 4 +1.0000
iter: 20 20:03:53 -3.59 -2.91 -63.107995 0 4 +1.0000
iter: 21 20:04:04 -3.94 -2.84 -63.108319 0 4 +1.0000
iter: 22 20:04:15 -3.49 -2.80 -63.107648 0 5 +1.0000
iter: 23 20:04:25 -3.58 -3.02 -63.107592 0 5 +1.0000
iter: 24 20:04:36 -4.17 -3.33 -63.107835 0 3 +1.0000
iter: 25 20:04:47 -3.52 -3.33 -63.107817 0 5 +1.0000
iter: 26 20:04:58 -4.21 -3.09 -63.107947 0 4 +1.0000
iter: 27 20:05:27 -4.74 -3.13 -63.107874 0 3 +1.0000
iter: 28 20:05:57 -4.55 -3.22 -63.107784 0 4 +1.0000
iter: 29 20:06:08 -4.52 -3.48 -63.107794 0 3 +1.0000
iter: 30 20:06:18 -4.87 -3.54 -63.107852 0 2 +1.0000
iter: 31 20:06:29 -4.73 -3.48 -63.107907 0 3 +1.0000
iter: 32 20:06:40 -5.11 -3.34 -63.107906 0 3 +1.0000
iter: 33 20:06:57 -4.92 -3.30 -63.107961 0 3 +1.0000
iter: 34 20:07:08 -5.21 -3.23 -63.108011 0 2 +1.0000
iter: 35 20:07:19 -5.30 -3.18 -63.108017 0 3 +1.0000
iter: 36 20:07:30 -5.55 -3.16 -63.108064 0 2 +1.0000
iter: 37 20:07:40 -5.76 -3.13 -63.108016 0 3 +1.0000
iter: 38 20:07:57 -5.46 -3.13 -63.107967 0 3 +1.0000
iter: 39 20:08:07 -4.19 -3.13 -63.107697 0 4 +1.0000
iter: 40 20:08:17 -4.28 -3.39 -63.107765 0 3 +1.0000
iter: 41 20:08:28 -4.41 -3.45 -63.107796 0 3 +1.0000
iter: 42 20:08:46 -3.89 -3.39 -63.107815 0 4 +1.0000
iter: 43 20:08:57 -4.42 -3.34 -63.108033 0 2 +1.0000
iter: 44 20:09:21 -4.63 -3.25 -63.108030 0 3 +1.0000
iter: 45 20:09:41 -4.97 -3.14 -63.107948 0 3 +1.0000
iter: 46 20:09:52 -5.52 -3.19 -63.108015 0 3 +1.0000
iter: 47 20:09:55 -4.70 -3.18 -63.108164 0 3 +1.0000
iter: 48 20:10:06 -4.47 -3.07 -63.107850 0 4 +1.0000
iter: 49 20:10:17 -4.46 -3.21 -63.107759 0 4 +1.0000
iter: 50 20:10:28 -4.52 -3.33 -63.107759 0 4 +1.0000
iter: 51 20:10:38 -4.41 -3.48 -63.107773 0 3 +1.0000
iter: 52 20:10:56 -4.45 -3.48 -63.107787 0 4 +1.0000
iter: 53 20:11:07 -5.06 -3.57 -63.107807 0 3 +1.0000
iter: 54 20:11:18 -5.13 -3.60 -63.107825 0 3 +1.0000
iter: 55 20:11:28 -5.28 -3.51 -63.107818 0 3 +1.0000
iter: 56 20:11:32 -5.04 -3.59 -63.107807 0 3 +1.0000
iter: 57 20:11:43 -4.97 -3.64 -63.107823 0 4 +1.0000
iter: 58 20:11:53 -5.28 -3.59 -63.107826 0 3 +1.0000
iter: 59 20:11:57 -5.75 -3.68 -63.107821 0 3 +1.0000
iter: 60 20:12:07 -5.87 -3.62 -63.107831 0 3 +1.0000
iter: 61 20:12:11 -5.22 -3.69 -63.107836 0 4 +1.0000
iter: 62 20:12:15 -5.32 -3.72 -63.107825 0 3 +1.0000
iter: 63 20:12:18 -5.23 -3.80 -63.107804 0 3 +1.0000
iter: 64 20:12:22 -5.27 -3.75 -63.107829 0 3 +1.0000
iter: 65 20:12:26 -5.43 -3.93 -63.107861 0 2 +1.0000
iter: 66 20:12:46 -5.25 -3.97 -63.107806 0 3 +1.0000
iter: 67 20:12:56 -5.66 -3.88 -63.107805 0 2 +1.0000
iter: 68 20:13:00 -5.53 -3.76 -63.107833 0 3 +1.0000
iter: 69 20:13:03 -6.13 -3.90 -63.107818 0 3 +1.0000
iter: 70 20:13:07 -6.29 -3.82 -63.107826 0 2 +1.0000
iter: 71 20:13:11 -6.05 -3.89 -63.107821 0 3 +1.0000
iter: 72 20:13:15 -5.59 -3.93 -63.107826 0 3 +1.0000
iter: 73 20:13:25 -5.05 -3.96 -63.107801 0 3 +1.0000
iter: 74 20:13:35 -5.83 -3.81 -63.107823 0 3 +1.0000
iter: 75 20:13:39 -6.74 -3.98 -63.107836 0 2 +1.0000
iter: 76 20:13:43 -5.69 -3.96 -63.107824 0 3 +1.0000
iter: 77 20:13:46 -6.08 -4.12 -63.107835 0 1 +1.0000
iter: 78 20:13:56 -6.33 -4.12 -63.107814 0 2 +1.0000
iter: 79 20:14:06 -5.26 -4.15 -63.107826 0 3 +1.0000
iter: 80 20:14:16 -5.77 -3.88 -63.107827 0 3 +1.0000
iter: 81 20:14:20 -5.73 -4.10 -63.107823 0 3 +1.0000
iter: 82 20:14:24 -5.81 -4.22 -63.107822 0 2 +1.0000
iter: 83 20:14:34 -5.65 -4.17 -63.107817 0 3 +1.0000
iter: 84 20:14:38 -6.64 -4.25 -63.107828 0 2 +1.0000
iter: 85 20:14:42 -6.89 -4.27 -63.107787 0 1 +1.0000
iter: 86 20:14:45 -6.98 -4.20 -63.107847 0 2 +1.0000
iter: 87 20:14:49 -7.69 -4.26 -63.107808 0 1 +1.0000
------------------------------------
Converged After 87 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +78.775104
Potential: -83.392071
External: +0.000000
XC: -59.895319
Entropy (-ST): -0.000000
Local: +1.404478
-------------------------
Free Energy: -63.107808
Zero Kelvin: -63.107808
Fermi Level: -11.88890
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.92231 1.00000 -37.35017 1.00000
1 -30.79230 1.00000 -30.53036 1.00000
2 -28.04073 1.00000 -27.80459 1.00000
3 -27.63928 1.00000 -27.35788 1.00000
4 -25.11336 1.00000 -24.90021 1.00000
5 -24.05669 1.00000 -23.83951 1.00000
6 -22.60428 1.00000 -22.43097 1.00000
7 -21.03696 1.00000 -20.81667 1.00000
8 -20.54804 1.00000 -20.40072 1.00000
9 -19.66870 1.00000 -19.08575 1.00000
10 -19.09964 1.00000 -19.01207 1.00000
11 -18.99844 1.00000 -18.89763 1.00000
12 -18.29990 1.00000 -18.20940 1.00000
13 -17.34946 1.00000 -17.10867 1.00000
14 -16.63164 1.00000 -16.58143 1.00000
15 -16.20796 1.00000 -15.93712 1.00000
16 -13.66776 1.00000 -13.92684 1.00000
17 -13.09753 1.00000 -10.68027 0.00000
18 -6.91372 0.00000 -6.45888 0.00000
19 -6.67743 0.00000 -6.28146 0.00000
20 -3.82411 0.00000 -3.73894 0.00000
21 -3.38026 0.00000 -3.15790 0.00000
22 -2.88679 0.00000 -2.74979 0.00000
23 -2.38607 0.00000 -2.18759 0.00000
24 -1.65084 0.00000 -1.59092 0.00000
25 -1.59841 0.00000 -1.41822 0.00000
26 -1.42160 0.00000 -1.27878 0.00000
27 -0.64514 0.00000 -0.59690 0.00000
28 -0.54481 0.00000 -0.42771 0.00000
29 -0.30972 0.00000 -0.22464 0.00000
30 0.11196 0.00000 0.17226 0.00000
31 0.19906 0.00000 0.32345 0.00000
32 0.35349 0.00000 0.41792 0.00000
33 0.66911 0.00000 0.72292 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.357, 5.189, 3.059): 6.081 -5.569
1 ( 2.306, 3.035, 3.738): 4.879 -4.635
2 ( 4.910, 5.544, 3.315): 4.852 -4.630
3 ( 4.871, 3.185, 4.845): 3.492 -2.942
4 ( 5.162, 3.739, 4.909): 5.101 -4.904
5 ( 5.096, 4.593, 4.037): 5.230 -5.060
6 ( 4.063, 4.689, 3.484): 5.159 -5.031
7 ( 3.338, 2.901, 4.332): 5.196 -5.015
8 ( 2.933, 4.923, 3.041): 6.159 -5.865
9 ( 3.432, 2.081, 5.228): 4.924 -4.599
10 ( 6.077, 4.528, 4.728): 4.949 -4.610
11 ( 5.375, 2.789, 5.612): 4.911 -4.597
12 ( 2.727, 5.638, 2.689): 6.058 -5.652
13 ( 3.204, 3.836, 3.623): 5.145 -5.009
14 ( 4.308, 2.930, 5.075): 5.118 -4.918
15 ( 2.479, 4.995, 2.581): 6.126 -5.612
16 ( 4.533, 4.779, 3.955): 3.430 -2.928
17 ( 3.138, 3.473, 4.223): 3.485 -2.985
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.245, 5.086, 2.762): 6.250 -5.753
1 ( 4.906, 5.559, 3.324): 4.861 -4.640
2 ( 2.290, 3.039, 3.747): 4.897 -4.655
3 ( 5.201, 3.720, 4.858): 5.139 -4.940
4 ( 4.302, 2.903, 5.048): 5.154 -4.957
5 ( 3.252, 3.037, 4.522): 5.116 -4.926
6 ( 3.181, 3.874, 3.674): 5.194 -5.064
7 ( 4.046, 4.720, 3.514): 5.190 -5.060
8 ( 2.930, 4.825, 2.820): 5.727 -5.327
9 ( 6.072, 4.529, 4.732): 4.942 -4.599
10 ( 4.900, 4.756, 4.361): 4.344 -4.033
11 ( 5.394, 2.764, 5.598): 4.924 -4.615
12 ( 2.724, 5.639, 2.672): 6.078 -5.686
13 ( 3.430, 2.091, 5.235): 4.916 -4.589
14 ( 5.174, 4.393, 3.895): 4.340 -4.022
15 ( 2.766, 5.047, 3.275): 5.317 -4.818
16 ( 3.629, 2.851, 4.374): 3.446 -2.957
--------------------------------------------------
Total SIC energy : 10.92515
Stabilizing potential: 0.00000
Center of Charge: [ 4.13752967 4.27123141 4.02827946]
Total Magnetic Moment: 1.000000
Spin contamination: 0.205414 electrons
Local Magnetic Moments:
0 -0.0990677981773
1 0.379016378713
2 -0.063324687687
3 0.127708855685
4 0.118926015368
5 0.194201776746
6 0.00211652528221
7 -0.010963044247
8 0.00102255396809
9 -0.00434961981192
10 -0.0057684610232
11 -0.001947562128
12 0.362429067311
Forces in eV/Ang:
0 C -0.07266 0.08883 0.04540
1 C 0.03417 -0.00456 -0.03534
2 C 0.07464 -0.06124 0.03001
3 C -0.04756 0.04474 0.01127
4 C 0.03675 -0.04341 -0.04993
5 C 0.01445 -0.02520 0.03418
6 H 0.09925 -0.02443 -0.07145
7 H -0.13631 0.01963 0.02440
8 H -0.05569 0.07046 0.05757
9 H 0.02593 -0.00031 0.00587
10 H 0.03961 0.07380 0.08292
11 H 0.00408 0.02737 -0.00961
12 O 0.05006 0.06896 -0.01591
Positions:
0 C 3.6835 2.6385 4.8891
1 C 4.9647 3.1228 5.1673
2 C 5.4409 4.3036 4.5709
3 C 4.7009 4.9684 3.6633
4 C 3.4084 4.4774 3.4327
5 C 2.9246 3.2637 3.9596
6 H 3.2976 1.7859 5.4103
7 H 5.6153 2.5960 5.8438
8 H 6.4122 4.6566 4.8342
9 H 5.0426 5.8611 3.1686
10 H 1.9566 2.9168 3.6505
11 H 2.8719 6.0372 2.5286
12 O 2.5422 5.1769 2.8134
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:15:07 -0.11 -62.834526 0 13 +1.0000
iter: 2 20:15:18 -1.32 -1.73 -63.208808 0 4 +1.0000
iter: 3 20:15:29 -2.16 -1.69 -63.272010 0 5 +1.0000
iter: 4 20:15:47 -1.10 -1.61 -63.023539 0 7 +1.0000
iter: 5 20:15:58 -1.83 -2.53 -63.107529 0 4 +1.0000
iter: 6 20:16:09 -2.17 -2.30 -63.128962 0 5 +1.0000
iter: 7 20:16:20 -2.56 -2.07 -63.119650 0 5 +1.0000
iter: 8 20:16:30 -2.89 -2.22 -63.114918 0 6 +1.0000
iter: 9 20:16:41 -3.59 -2.38 -63.117223 0 4 +1.0000
iter: 10 20:16:52 -2.82 -2.35 -63.109429 0 5 +1.0000
iter: 11 20:17:03 -3.24 -2.74 -63.111135 0 4 +1.0000
iter: 12 20:17:14 -2.76 -2.68 -63.109710 0 6 +1.0000
iter: 13 20:17:25 -3.19 -2.80 -63.110829 0 4 +1.0000
iter: 14 20:17:35 -3.33 -3.02 -63.111615 0 5 +1.0000
iter: 15 20:17:53 -3.21 -2.82 -63.113110 0 5 +1.0000
iter: 16 20:18:04 -3.42 -2.64 -63.112071 0 5 +1.0000
iter: 17 20:18:15 -3.99 -2.73 -63.112814 0 4 +1.0000
iter: 18 20:18:25 -4.10 -2.69 -63.113097 0 3 +1.0000
iter: 19 20:18:36 -3.65 -2.61 -63.113290 0 5 +1.0000
iter: 20 20:19:08 -3.62 -2.58 -63.112276 0 5 +1.0000
iter: 21 20:19:19 -3.67 -2.63 -63.111815 0 5 +1.0000
iter: 22 20:19:29 -4.12 -2.69 -63.111498 0 4 +1.0000
iter: 23 20:19:47 -3.18 -2.75 -63.109804 0 5 +1.0000
iter: 24 20:19:58 -3.19 -2.82 -63.109919 0 5 +1.0000
iter: 25 20:20:09 -3.19 -2.96 -63.110936 0 5 +1.0000
iter: 26 20:20:19 -3.85 -2.88 -63.110904 0 4 +1.0000
iter: 27 20:20:30 -4.04 -3.05 -63.110743 0 4 +1.0000
iter: 28 20:20:58 -4.18 -3.14 -63.111068 0 4 +1.0000
iter: 29 20:21:09 -3.29 -3.03 -63.110574 0 5 +1.0000
iter: 30 20:21:20 -3.60 -3.03 -63.110731 0 5 +1.0000
iter: 31 20:21:31 -4.31 -3.25 -63.110939 0 3 +1.0000
iter: 32 20:21:41 -4.67 -3.27 -63.110931 0 3 +1.0000
iter: 33 20:21:52 -4.07 -3.28 -63.110913 0 4 +1.0000
iter: 34 20:22:03 -3.36 -3.14 -63.111645 0 5 +1.0000
iter: 35 20:22:14 -3.87 -2.76 -63.111281 0 4 +1.0000
iter: 36 20:22:25 -3.92 -2.90 -63.110833 0 4 +1.0000
iter: 37 20:22:35 -4.49 -3.15 -63.110979 0 4 +1.0000
iter: 38 20:23:05 -3.60 -3.12 -63.110796 0 4 +1.0000
iter: 39 20:23:16 -4.06 -3.30 -63.111047 0 2 +1.0000
iter: 40 20:23:40 -3.99 -3.20 -63.111271 0 4 +1.0000
iter: 41 20:24:03 -4.20 -3.02 -63.111142 0 4 +1.0000
iter: 42 20:24:14 -4.82 -3.08 -63.111198 0 3 +1.0000
iter: 43 20:24:25 -4.93 -3.09 -63.111282 0 3 +1.0000
iter: 44 20:24:41 -4.01 -3.04 -63.110804 0 4 +1.0000
iter: 45 20:24:52 -4.58 -3.23 -63.110923 0 4 +1.0000
iter: 46 20:25:03 -4.63 -3.32 -63.110862 0 3 +1.0000
iter: 47 20:25:13 -4.91 -3.37 -63.110979 0 3 +1.0000
iter: 48 20:25:33 -5.37 -3.40 -63.110967 0 4 +1.0000
iter: 49 20:26:03 -5.21 -3.40 -63.110923 0 3 +1.0000
iter: 50 20:26:13 -5.38 -3.42 -63.110975 0 2 +1.0000
iter: 51 20:26:24 -5.58 -3.45 -63.110985 0 3 +1.0000
iter: 52 20:26:35 -5.54 -3.47 -63.110949 0 3 +1.0000
iter: 53 20:26:39 -4.50 -3.50 -63.110963 0 4 +1.0000
iter: 54 20:26:49 -4.82 -3.55 -63.111015 0 3 +1.0000
iter: 55 20:27:17 -4.56 -3.73 -63.110920 0 4 +1.0000
iter: 56 20:27:28 -5.37 -3.80 -63.110950 0 3 +1.0000
iter: 57 20:27:32 -5.46 -3.92 -63.110957 0 3 +1.0000
iter: 58 20:27:42 -5.72 -4.10 -63.110951 0 2 +1.0000
iter: 59 20:27:46 -5.80 -4.00 -63.110932 0 2 +1.0000
iter: 60 20:27:57 -5.93 -3.95 -63.111012 0 2 +1.0000
iter: 61 20:28:07 -6.04 -3.87 -63.110956 0 2 +1.0000
iter: 62 20:28:11 -6.31 -3.81 -63.110941 0 2 +1.0000
iter: 63 20:28:15 -6.77 -3.86 -63.110919 0 2 +1.0000
iter: 64 20:28:19 -6.23 -3.90 -63.110911 0 2 +1.0000
iter: 65 20:28:23 -5.86 -4.01 -63.110937 0 2 +1.0000
iter: 66 20:28:26 -5.38 -4.11 -63.110946 0 3 +1.0000
iter: 67 20:28:37 -5.74 -4.08 -63.110955 0 3 +1.0000
iter: 68 20:28:47 -6.21 -4.26 -63.110944 0 2 +1.0000
iter: 69 20:28:51 -6.90 -4.35 -63.110892 0 1 +1.0000
iter: 70 20:28:55 -7.08 -4.41 -63.110930 0 2 +1.0000
iter: 71 20:28:58 -7.39 -4.53 -63.110889 0 1 +1.0000
iter: 72 20:29:02 -7.17 -4.55 -63.110926 0 2 +1.0000
iter: 73 20:29:06 -7.28 -4.55 -63.110943 0 2 +1.0000
iter: 74 20:29:10 -7.17 -4.75 -63.110995 0 1 +1.0000
iter: 75 20:29:14 -7.32 -4.82 -63.110961 0 1 +1.0000
iter: 76 20:29:17 -7.28 -4.73 -63.110934 0 1 +1.0000
iter: 77 20:29:21 -7.47 -4.66 -63.110939 0 1 +1.0000
------------------------------------
Converged After 77 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.115982
Potential: -83.650732
External: +0.000000
XC: -59.978770
Entropy (-ST): -0.000000
Local: +1.402580
-------------------------
Free Energy: -63.110939
Zero Kelvin: -63.110939
Fermi Level: -11.90012
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.93946 1.00000 -37.36770 1.00000
1 -30.79916 1.00000 -30.53655 1.00000
2 -28.04090 1.00000 -27.80255 1.00000
3 -27.64879 1.00000 -27.36849 1.00000
4 -25.12736 1.00000 -24.91291 1.00000
5 -24.05608 1.00000 -23.84164 1.00000
6 -22.61729 1.00000 -22.44364 1.00000
7 -21.04745 1.00000 -20.82944 1.00000
8 -20.55246 1.00000 -20.40444 1.00000
9 -19.67830 1.00000 -19.08534 1.00000
10 -19.09847 1.00000 -19.01042 1.00000
11 -18.99918 1.00000 -18.90305 1.00000
12 -18.30788 1.00000 -18.21853 1.00000
13 -17.34717 1.00000 -17.10751 1.00000
14 -16.62767 1.00000 -16.57983 1.00000
15 -16.22443 1.00000 -15.94461 1.00000
16 -13.66742 1.00000 -13.93493 1.00000
17 -13.11169 1.00000 -10.68855 0.00000
18 -6.90940 0.00000 -6.45581 0.00000
19 -6.67760 0.00000 -6.27992 0.00000
20 -3.81886 0.00000 -3.73500 0.00000
21 -3.37633 0.00000 -3.15405 0.00000
22 -2.88318 0.00000 -2.74708 0.00000
23 -2.39040 0.00000 -2.18995 0.00000
24 -1.65273 0.00000 -1.59207 0.00000
25 -1.59902 0.00000 -1.41985 0.00000
26 -1.41330 0.00000 -1.26997 0.00000
27 -0.63845 0.00000 -0.58956 0.00000
28 -0.54005 0.00000 -0.42364 0.00000
29 -0.29957 0.00000 -0.21410 0.00000
30 0.11689 0.00000 0.17592 0.00000
31 0.20829 0.00000 0.33031 0.00000
32 0.34617 0.00000 0.41513 0.00000
33 0.67717 0.00000 0.72511 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.362, 5.192, 3.053): 6.079 -5.566
1 ( 2.307, 3.038, 3.745): 4.882 -4.638
2 ( 4.913, 5.544, 3.322): 4.851 -4.629
3 ( 4.876, 3.184, 4.845): 3.499 -2.952
4 ( 5.158, 3.744, 4.920): 5.103 -4.905
5 ( 5.093, 4.596, 4.048): 5.229 -5.059
6 ( 4.064, 4.689, 3.487): 5.159 -5.030
7 ( 3.339, 2.905, 4.337): 5.198 -5.018
8 ( 2.936, 4.923, 3.040): 6.161 -5.868
9 ( 3.433, 2.081, 5.228): 4.926 -4.602
10 ( 6.072, 4.534, 4.744): 4.948 -4.610
11 ( 5.374, 2.794, 5.622): 4.912 -4.597
12 ( 2.735, 5.637, 2.683): 6.062 -5.656
13 ( 3.204, 3.838, 3.626): 5.147 -5.012
14 ( 4.308, 2.933, 5.082): 5.116 -4.915
15 ( 2.485, 4.995, 2.577): 6.128 -5.614
16 ( 4.526, 4.784, 3.962): 3.433 -2.931
17 ( 3.141, 3.473, 4.227): 3.482 -2.981
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.251, 5.087, 2.756): 6.251 -5.756
1 ( 4.909, 5.559, 3.330): 4.860 -4.639
2 ( 2.291, 3.041, 3.754): 4.899 -4.658
3 ( 5.198, 3.723, 4.868): 5.143 -4.944
4 ( 4.303, 2.903, 5.053): 5.154 -4.957
5 ( 3.252, 3.043, 4.530): 5.110 -4.918
6 ( 3.182, 3.876, 3.677): 5.195 -5.065
7 ( 4.046, 4.722, 3.518): 5.191 -5.061
8 ( 2.936, 4.825, 2.820): 5.735 -5.338
9 ( 6.067, 4.535, 4.748): 4.941 -4.600
10 ( 4.898, 4.760, 4.369): 4.374 -4.068
11 ( 5.394, 2.770, 5.608): 4.925 -4.615
12 ( 2.732, 5.638, 2.665): 6.082 -5.691
13 ( 3.432, 2.091, 5.235): 4.917 -4.591
14 ( 5.172, 4.393, 3.908): 4.308 -3.983
15 ( 2.769, 5.050, 3.270): 5.307 -4.804
16 ( 3.627, 2.852, 4.372): 3.456 -2.969
--------------------------------------------------
Total SIC energy : 10.92267
Stabilizing potential: 0.00000
Center of Charge: [ 4.14034396 4.27224314 4.03266612]
Total Magnetic Moment: 1.000000
Spin contamination: 0.205701 electrons
Local Magnetic Moments:
0 -0.0981511753843
1 0.379156392697
2 -0.06459465428
3 0.129467497923
4 0.118834287412
5 0.191845286198
6 0.00208468723596
7 -0.0108010115483
8 0.00105816933788
9 -0.00439663135689
10 -0.00572201158961
11 -0.0018891153375
12 0.363108278693
Forces in eV/Ang:
0 C -0.02324 0.02573 -0.00120
1 C -0.03016 0.05476 0.03820
2 C 0.12880 -0.06171 -0.08404
3 C 0.02839 0.04531 0.00842
4 C 0.07474 -0.01289 -0.00441
5 C -0.00291 -0.02808 0.03242
6 H 0.07795 -0.02415 -0.03659
7 H -0.13006 -0.02756 0.00077
8 H -0.05877 0.08270 0.05623
9 H -0.01152 -0.00051 0.00620
10 H 0.00501 0.06094 0.05548
11 H 0.00964 0.08494 -0.01706
12 O -0.05394 -0.00110 0.03010
Positions:
0 C 3.6824 2.6401 4.8875
1 C 4.9645 3.1221 5.1643
2 C 5.4408 4.3028 4.5694
3 C 4.7006 4.9680 3.6619
4 C 3.4081 4.4771 3.4299
5 C 2.9238 3.2641 3.9586
6 H 3.3002 1.7850 5.4063
7 H 5.6105 2.5952 5.8444
8 H 6.4090 4.6588 4.8377
9 H 5.0439 5.8605 3.1685
10 H 1.9554 2.9173 3.6558
11 H 2.8735 6.0388 2.5283
12 O 2.5421 5.1790 2.8137
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:29:46 -1.26 -63.094648 0 12 +1.0000
iter: 2 20:29:57 -2.58 -2.39 -63.116306 0 3 +1.0000
iter: 3 20:30:08 -3.45 -2.34 -63.118820 0 4 +1.0000
iter: 4 20:30:26 -2.57 -2.27 -63.109835 0 6 +1.0000
iter: 5 20:30:37 -3.23 -3.04 -63.112424 0 4 +1.0000
iter: 6 20:30:47 -3.43 -2.97 -63.113428 0 4 +1.0000
iter: 7 20:30:58 -3.90 -2.69 -63.113822 0 2 +1.0000
iter: 8 20:31:21 -4.39 -2.69 -63.113668 0 4 +1.0000
iter: 9 20:31:53 -3.90 -2.71 -63.112786 0 4 +1.0000
iter: 10 20:32:03 -3.77 -2.96 -63.112499 0 4 +1.0000
iter: 11 20:32:14 -3.71 -3.37 -63.112627 0 4 +1.0000
iter: 12 20:32:25 -4.07 -3.12 -63.112587 0 4 +1.0000
iter: 13 20:32:36 -4.61 -3.44 -63.112663 0 3 +1.0000
iter: 14 20:32:59 -4.90 -3.41 -63.112636 0 3 +1.0000
iter: 15 20:33:10 -4.66 -3.52 -63.112692 0 4 +1.0000
iter: 16 20:33:41 -3.80 -3.39 -63.112590 0 4 +1.0000
iter: 17 20:33:52 -4.48 -3.43 -63.112621 0 4 +1.0000
iter: 18 20:34:02 -5.41 -3.95 -63.112655 0 2 +1.0000
iter: 19 20:34:06 -5.63 -3.87 -63.112636 0 3 +1.0000
iter: 20 20:34:10 -5.77 -4.01 -63.112650 0 2 +1.0000
iter: 21 20:34:14 -6.10 -4.05 -63.112667 0 2 +1.0000
iter: 22 20:34:18 -6.51 -4.04 -63.112648 0 2 +1.0000
iter: 23 20:34:28 -5.76 -4.09 -63.112634 0 3 +1.0000
iter: 24 20:34:32 -6.07 -4.10 -63.112634 0 3 +1.0000
iter: 25 20:34:35 -6.58 -4.30 -63.112660 0 1 +1.0000
iter: 26 20:34:39 -6.62 -4.32 -63.112647 0 2 +1.0000
iter: 27 20:34:43 -6.94 -4.30 -63.112639 0 2 +1.0000
iter: 28 20:34:47 -7.04 -4.32 -63.112629 0 1 +1.0000
iter: 29 20:34:50 -6.32 -4.33 -63.112611 0 2 +1.0000
iter: 30 20:34:54 -6.21 -4.37 -63.112601 0 2 +1.0000
iter: 31 20:34:58 -6.61 -4.40 -63.112634 0 2 +1.0000
iter: 32 20:35:02 -6.21 -4.43 -63.112651 0 2 +1.0000
iter: 33 20:35:06 -6.85 -4.74 -63.112631 0 1 +1.0000
iter: 34 20:35:09 -7.18 -4.71 -63.112635 0 1 +1.0000
iter: 35 20:35:13 -7.61 -4.58 -63.112653 0 1 +1.0000
------------------------------------
Converged After 35 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.366611
Potential: -83.842542
External: +0.000000
XC: -60.039167
Entropy (-ST): -0.000000
Local: +1.402444
-------------------------
Free Energy: -63.112653
Zero Kelvin: -63.112653
Fermi Level: -11.90090
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.94272 1.00000 -37.37098 1.00000
1 -30.80228 1.00000 -30.54014 1.00000
2 -28.04431 1.00000 -27.80597 1.00000
3 -27.64975 1.00000 -27.36944 1.00000
4 -25.13011 1.00000 -24.91518 1.00000
5 -24.05975 1.00000 -23.84668 1.00000
6 -22.62112 1.00000 -22.44779 1.00000
7 -21.05167 1.00000 -20.83367 1.00000
8 -20.55851 1.00000 -20.41024 1.00000
9 -19.68100 1.00000 -19.08877 1.00000
10 -19.10053 1.00000 -19.01245 1.00000
11 -19.00773 1.00000 -18.91143 1.00000
12 -18.30784 1.00000 -18.21820 1.00000
13 -17.34847 1.00000 -17.10995 1.00000
14 -16.62703 1.00000 -16.58090 1.00000
15 -16.23161 1.00000 -15.94743 1.00000
16 -13.67055 1.00000 -13.93935 1.00000
17 -13.11340 1.00000 -10.68840 0.00000
18 -6.91033 0.00000 -6.45284 0.00000
19 -6.67501 0.00000 -6.28103 0.00000
20 -3.82070 0.00000 -3.73688 0.00000
21 -3.37192 0.00000 -3.15010 0.00000
22 -2.88220 0.00000 -2.74598 0.00000
23 -2.39259 0.00000 -2.19203 0.00000
24 -1.65111 0.00000 -1.58923 0.00000
25 -1.59899 0.00000 -1.42085 0.00000
26 -1.41131 0.00000 -1.26858 0.00000
27 -0.63250 0.00000 -0.58351 0.00000
28 -0.54261 0.00000 -0.42562 0.00000
29 -0.29210 0.00000 -0.20689 0.00000
30 0.12004 0.00000 0.17927 0.00000
31 0.20853 0.00000 0.33054 0.00000
32 0.34540 0.00000 0.41533 0.00000
33 0.67680 0.00000 0.72567 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.362, 5.194, 3.053): 6.079 -5.565
1 ( 2.306, 3.038, 3.747): 4.885 -4.641
2 ( 4.914, 5.544, 3.321): 4.852 -4.630
3 ( 4.879, 3.184, 4.840): 3.501 -2.955
4 ( 5.157, 3.743, 4.919): 5.103 -4.906
5 ( 5.093, 4.595, 4.047): 5.228 -5.058
6 ( 4.065, 4.688, 3.483): 5.157 -5.029
7 ( 3.338, 2.907, 4.336): 5.201 -5.021
8 ( 2.936, 4.924, 3.039): 6.162 -5.869
9 ( 3.434, 2.081, 5.225): 4.927 -4.603
10 ( 6.070, 4.535, 4.745): 4.949 -4.612
11 ( 5.372, 2.794, 5.621): 4.913 -4.599
12 ( 2.736, 5.639, 2.683): 6.061 -5.655
13 ( 3.203, 3.838, 3.624): 5.147 -5.012
14 ( 4.308, 2.934, 5.079): 5.117 -4.916
15 ( 2.484, 4.998, 2.577): 6.127 -5.614
16 ( 4.524, 4.784, 3.960): 3.435 -2.933
17 ( 3.141, 3.471, 4.226): 3.481 -2.980
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.250, 5.090, 2.757): 6.251 -5.755
1 ( 4.909, 5.559, 3.330): 4.861 -4.639
2 ( 2.290, 3.042, 3.757): 4.902 -4.661
3 ( 5.199, 3.722, 4.866): 5.144 -4.946
4 ( 4.303, 2.904, 5.050): 5.155 -4.958
5 ( 3.252, 3.044, 4.528): 5.112 -4.921
6 ( 3.181, 3.876, 3.674): 5.194 -5.064
7 ( 4.046, 4.721, 3.515): 5.191 -5.061
8 ( 2.935, 4.826, 2.819): 5.736 -5.339
9 ( 6.065, 4.535, 4.749): 4.942 -4.602
10 ( 4.897, 4.759, 4.368): 4.371 -4.064
11 ( 5.391, 2.769, 5.607): 4.926 -4.617
12 ( 2.733, 5.640, 2.665): 6.081 -5.690
13 ( 3.432, 2.092, 5.232): 4.918 -4.593
14 ( 5.173, 4.393, 3.907): 4.309 -3.985
15 ( 2.769, 5.051, 3.270): 5.308 -4.804
16 ( 3.624, 2.853, 4.370): 3.457 -2.971
--------------------------------------------------
Total SIC energy : 10.91920
Stabilizing potential: 0.00000
Center of Charge: [ 4.13951711 4.27299924 4.03154564]
Total Magnetic Moment: 1.000000
Spin contamination: 0.205470 electrons
Local Magnetic Moments:
0 -0.097714231115
1 0.379259156608
2 -0.0649587127563
3 0.1301096199
4 0.118828106931
5 0.191007703765
6 0.00207400871468
7 -0.0107465088437
8 0.00107337351267
9 -0.00441214533751
10 -0.00568144810259
11 -0.00190982146988
12 0.363070898193
Forces in eV/Ang:
0 C 0.02112 -0.01839 -0.00190
1 C -0.04527 0.05985 0.06228
2 C 0.10414 -0.04437 -0.07849
3 C 0.04319 0.01870 0.00134
4 C 0.08787 -0.00714 0.03257
5 C 0.00798 0.00991 0.02166
6 H 0.05510 -0.02387 -0.01921
7 H -0.10394 -0.02838 0.00127
8 H -0.02856 0.08158 0.04749
9 H -0.02007 0.01080 0.00183
10 H -0.03951 0.05202 0.01987
11 H 0.00170 0.07134 -0.01132
12 O -0.05968 0.00830 0.00765
Positions:
0 C 3.6812 2.6424 4.8844
1 C 4.9631 3.1228 5.1612
2 C 5.4429 4.3010 4.5665
3 C 4.7015 4.9682 3.6609
4 C 3.4089 4.4774 3.4271
5 C 2.9224 3.2657 3.9574
6 H 3.3049 1.7829 5.3988
7 H 5.6006 2.5929 5.8451
8 H 6.4050 4.6639 4.8435
9 H 5.0460 5.8607 3.1681
10 H 1.9518 2.9192 3.6644
11 H 2.8758 6.0421 2.5270
12 O 2.5425 5.1828 2.8141
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:35:24 -0.83 -63.067907 0 12 +1.0000
iter: 2 20:35:35 -2.18 -2.21 -63.123632 0 3 +1.0000
iter: 3 20:35:46 -3.11 -2.17 -63.129249 0 5 +1.0000
iter: 4 20:36:03 -2.15 -2.10 -63.108630 0 6 +1.0000
iter: 5 20:36:14 -2.90 -2.90 -63.114735 0 4 +1.0000
iter: 6 20:36:24 -3.22 -2.80 -63.116447 0 5 +1.0000
iter: 7 20:36:35 -3.78 -2.59 -63.116263 0 4 +1.0000
iter: 8 20:37:00 -3.87 -2.64 -63.115422 0 5 +1.0000
iter: 9 20:37:11 -4.45 -2.78 -63.115481 0 3 +1.0000
iter: 10 20:37:21 -3.28 -2.82 -63.114501 0 5 +1.0000
iter: 11 20:37:32 -3.77 -3.23 -63.115097 0 3 +1.0000
iter: 12 20:37:43 -3.96 -3.02 -63.115071 0 4 +1.0000
iter: 13 20:37:54 -4.39 -3.09 -63.115016 0 3 +1.0000
iter: 14 20:38:22 -4.36 -3.18 -63.114950 0 4 +1.0000
iter: 15 20:38:40 -4.68 -3.23 -63.115014 0 3 +1.0000
iter: 16 20:38:57 -4.12 -3.15 -63.114811 0 5 +1.0000
iter: 17 20:39:08 -4.74 -3.39 -63.114910 0 2 +1.0000
iter: 18 20:39:34 -4.21 -3.41 -63.114944 0 5 +1.0000
iter: 19 20:39:45 -5.04 -3.26 -63.114920 0 3 +1.0000
iter: 20 20:39:49 -3.90 -3.37 -63.114784 0 4 +1.0000
iter: 21 20:40:00 -4.67 -3.55 -63.114841 0 3 +1.0000
iter: 22 20:40:10 -5.38 -3.83 -63.114849 0 3 +1.0000
iter: 23 20:40:21 -5.52 -3.97 -63.114856 0 3 +1.0000
iter: 24 20:40:25 -6.10 -3.98 -63.114869 0 2 +1.0000
iter: 25 20:40:29 -6.53 -4.02 -63.114841 0 2 +1.0000
iter: 26 20:40:33 -6.37 -4.12 -63.114835 0 2 +1.0000
iter: 27 20:40:36 -6.77 -4.18 -63.114836 0 1 +1.0000
iter: 28 20:40:47 -7.15 -4.18 -63.114871 0 1 +1.0000
iter: 29 20:40:58 -6.96 -4.19 -63.114871 0 2 +1.0000
iter: 30 20:41:01 -6.70 -4.31 -63.114868 0 2 +1.0000
iter: 31 20:41:05 -6.53 -4.48 -63.114845 0 2 +1.0000
iter: 32 20:41:09 -6.75 -4.57 -63.114865 0 2 +1.0000
iter: 33 20:41:13 -7.32 -4.88 -63.114828 0 1 +1.0000
iter: 34 20:41:17 -7.04 -4.72 -63.114869 0 2 +1.0000
iter: 35 20:41:20 -7.49 -4.83 -63.114867 0 1 +1.0000
------------------------------------
Converged After 35 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.583312
Potential: -84.010047
External: +0.000000
XC: -60.089980
Entropy (-ST): -0.000000
Local: +1.401849
-------------------------
Free Energy: -63.114867
Zero Kelvin: -63.114867
Fermi Level: -11.90282
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.92883 1.00000 -37.35616 1.00000
1 -30.80759 1.00000 -30.54633 1.00000
2 -28.04889 1.00000 -27.81143 1.00000
3 -27.65063 1.00000 -27.36980 1.00000
4 -25.12578 1.00000 -24.91093 1.00000
5 -24.06600 1.00000 -23.85431 1.00000
6 -22.62219 1.00000 -22.44994 1.00000
7 -21.05287 1.00000 -20.83446 1.00000
8 -20.56400 1.00000 -20.41516 1.00000
9 -19.67559 1.00000 -19.08438 1.00000
10 -19.10239 1.00000 -19.01471 1.00000
11 -19.02282 1.00000 -18.92406 1.00000
12 -18.30268 1.00000 -18.21204 1.00000
13 -17.34715 1.00000 -17.11068 1.00000
14 -16.63075 1.00000 -16.58719 1.00000
15 -16.24107 1.00000 -15.94973 1.00000
16 -13.67813 1.00000 -13.94679 1.00000
17 -13.11560 1.00000 -10.69004 0.00000
18 -6.91227 0.00000 -6.45000 0.00000
19 -6.67214 0.00000 -6.28267 0.00000
20 -3.82332 0.00000 -3.73953 0.00000
21 -3.36055 0.00000 -3.14033 0.00000
22 -2.88506 0.00000 -2.74835 0.00000
23 -2.40045 0.00000 -2.19870 0.00000
24 -1.64751 0.00000 -1.58468 0.00000
25 -1.59884 0.00000 -1.42225 0.00000
26 -1.41023 0.00000 -1.26816 0.00000
27 -0.62214 0.00000 -0.57372 0.00000
28 -0.54832 0.00000 -0.43020 0.00000
29 -0.28712 0.00000 -0.20220 0.00000
30 0.12203 0.00000 0.18205 0.00000
31 0.20667 0.00000 0.32976 0.00000
32 0.34776 0.00000 0.41742 0.00000
33 0.67495 0.00000 0.72596 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.363, 5.198, 3.054): 6.080 -5.566
1 ( 2.303, 3.040, 3.751): 4.887 -4.642
2 ( 4.915, 5.544, 3.321): 4.852 -4.630
3 ( 4.881, 3.188, 4.837): 3.501 -2.954
4 ( 5.158, 3.742, 4.916): 5.106 -4.908
5 ( 5.095, 4.594, 4.043): 5.226 -5.056
6 ( 4.067, 4.687, 3.479): 5.155 -5.026
7 ( 3.337, 2.908, 4.334): 5.204 -5.024
8 ( 2.936, 4.927, 3.038): 6.161 -5.867
9 ( 3.436, 2.081, 5.220): 4.928 -4.605
10 ( 6.069, 4.537, 4.747): 4.951 -4.614
11 ( 5.366, 2.793, 5.620): 4.916 -4.603
12 ( 2.737, 5.643, 2.683): 6.059 -5.653
13 ( 3.202, 3.840, 3.622): 5.147 -5.011
14 ( 4.307, 2.936, 5.074): 5.119 -4.919
15 ( 2.484, 5.002, 2.577): 6.127 -5.613
16 ( 4.519, 4.785, 3.959): 3.438 -2.938
17 ( 3.142, 3.468, 4.227): 3.480 -2.979
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.251, 5.094, 2.757): 6.251 -5.754
1 ( 4.911, 5.560, 3.330): 4.861 -4.639
2 ( 2.287, 3.044, 3.761): 4.904 -4.663
3 ( 5.201, 3.721, 4.862): 5.146 -4.948
4 ( 4.302, 2.906, 5.046): 5.157 -4.961
5 ( 3.251, 3.046, 4.527): 5.116 -4.924
6 ( 3.180, 3.877, 3.672): 5.193 -5.063
7 ( 4.047, 4.721, 3.513): 5.190 -5.060
8 ( 2.935, 4.829, 2.818): 5.735 -5.338
9 ( 6.064, 4.537, 4.751): 4.944 -4.604
10 ( 4.897, 4.756, 4.367): 4.365 -4.058
11 ( 5.385, 2.769, 5.607): 4.929 -4.620
12 ( 2.734, 5.643, 2.665): 6.079 -5.686
13 ( 3.434, 2.091, 5.227): 4.920 -4.595
14 ( 5.176, 4.392, 3.905): 4.313 -3.990
15 ( 2.770, 5.054, 3.269): 5.307 -4.803
16 ( 3.622, 2.856, 4.367): 3.458 -2.972
--------------------------------------------------
Total SIC energy : 10.91816
Stabilizing potential: 0.00000
Center of Charge: [ 4.13893505 4.27472562 4.03045102]
Total Magnetic Moment: 1.000000
Spin contamination: 0.205045 electrons
Local Magnetic Moments:
0 -0.0969133471312
1 0.378761000956
2 -0.065338680474
3 0.130785008337
4 0.118965051933
5 0.189791770299
6 0.00203905386344
7 -0.0107107533461
8 0.00107454605305
9 -0.00443184010218
10 -0.00564165987904
11 -0.00193619096583
12 0.363556040457
Forces in eV/Ang:
0 C 0.05866 -0.06159 -0.00784
1 C -0.03634 0.03807 0.07088
2 C 0.02641 0.00958 -0.04729
3 C 0.05368 -0.01364 -0.02975
4 C 0.05091 0.02990 0.04370
5 C 0.00166 0.04157 0.00742
6 H 0.02188 -0.02477 0.00652
7 H -0.04489 -0.02611 0.02160
8 H 0.02412 0.06678 0.03418
9 H -0.02989 0.01407 0.00552
10 H -0.05906 0.06020 -0.02792
11 H -0.01357 0.03020 0.00695
12 O -0.02360 0.01088 0.00128
Positions:
0 C 3.6808 2.6422 4.8818
1 C 4.9618 3.1236 5.1617
2 C 5.4448 4.3002 4.5660
3 C 4.7031 4.9689 3.6614
4 C 3.4101 4.4791 3.4270
5 C 2.9211 3.2679 3.9575
6 H 3.3069 1.7798 5.3927
7 H 5.5949 2.5924 5.8476
8 H 6.4035 4.6682 4.8480
9 H 5.0480 5.8611 3.1693
10 H 1.9477 2.9249 3.6693
11 H 2.8770 6.0438 2.5235
12 O 2.5433 5.1851 2.8137
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:41:31 -1.13 -63.090795 0 12 +1.0000
iter: 2 20:41:42 -2.47 -2.36 -63.120342 0 3 +1.0000
iter: 3 20:41:53 -3.39 -2.32 -63.123160 0 4 +1.0000
iter: 4 20:42:04 -2.44 -2.25 -63.113083 0 6 +1.0000
iter: 5 20:42:15 -3.16 -3.05 -63.116143 0 4 +1.0000
iter: 6 20:42:26 -3.50 -2.94 -63.117092 0 4 +1.0000
iter: 7 20:42:43 -3.93 -2.77 -63.116634 0 4 +1.0000
iter: 8 20:42:54 -3.92 -2.87 -63.116043 0 4 +1.0000
iter: 9 20:43:05 -4.60 -3.10 -63.116369 0 2 +1.0000
iter: 10 20:43:16 -3.86 -3.13 -63.115901 0 4 +1.0000
iter: 11 20:43:26 -4.08 -3.39 -63.116138 0 4 +1.0000
iter: 12 20:43:37 -4.02 -3.15 -63.116181 0 4 +1.0000
iter: 13 20:43:48 -4.55 -3.44 -63.116161 0 3 +1.0000
iter: 14 20:44:16 -4.60 -3.47 -63.116182 0 4 +1.0000
iter: 15 20:44:51 -5.05 -3.49 -63.116199 0 3 +1.0000
iter: 16 20:45:24 -4.78 -3.43 -63.116089 0 4 +1.0000
iter: 17 20:45:34 -4.31 -3.46 -63.116303 0 4 +1.0000
iter: 18 20:45:45 -4.56 -3.28 -63.116063 0 4 +1.0000
iter: 19 20:45:56 -5.11 -3.49 -63.116261 0 2 +1.0000
iter: 20 20:46:06 -4.49 -3.52 -63.116173 0 4 +1.0000
iter: 21 20:46:16 -5.02 -3.37 -63.116128 0 4 +1.0000
iter: 22 20:46:26 -4.81 -3.38 -63.116189 0 4 +1.0000
iter: 23 20:46:37 -4.94 -3.27 -63.116311 0 3 +1.0000
iter: 24 20:46:47 -4.31 -3.35 -63.116082 0 4 +1.0000
iter: 25 20:46:58 -4.67 -3.56 -63.116201 0 3 +1.0000
iter: 26 20:47:16 -4.45 -3.57 -63.116137 0 4 +1.0000
iter: 27 20:47:26 -5.10 -3.54 -63.116092 0 3 +1.0000
iter: 28 20:47:30 -5.37 -3.58 -63.116132 0 3 +1.0000
iter: 29 20:47:41 -5.55 -3.63 -63.116108 0 2 +1.0000
iter: 30 20:47:51 -4.52 -3.65 -63.116073 0 4 +1.0000
iter: 31 20:48:02 -5.12 -3.60 -63.116081 0 3 +1.0000
iter: 32 20:48:06 -5.63 -3.72 -63.116155 0 3 +1.0000
iter: 33 20:48:09 -5.94 -3.64 -63.116056 0 3 +1.0000
iter: 34 20:48:13 -5.07 -3.69 -63.116107 0 3 +1.0000
iter: 35 20:48:24 -5.63 -3.85 -63.116148 0 3 +1.0000
iter: 36 20:48:28 -6.01 -3.85 -63.115982 0 2 +1.0000
iter: 37 20:48:32 -5.08 -3.91 -63.116075 0 3 +1.0000
iter: 38 20:48:42 -5.42 -3.84 -63.116076 0 3 +1.0000
iter: 39 20:48:46 -5.76 -4.00 -63.116075 0 2 +1.0000
iter: 40 20:48:57 -5.58 -4.07 -63.116146 0 3 +1.0000
iter: 41 20:49:01 -6.43 -4.01 -63.115966 0 2 +1.0000
iter: 42 20:49:04 -5.52 -4.00 -63.116154 0 3 +1.0000
iter: 43 20:49:15 -5.47 -3.84 -63.116081 0 3 +1.0000
iter: 44 20:49:19 -6.22 -4.01 -63.116107 0 3 +1.0000
iter: 45 20:49:23 -6.32 -3.96 -63.116079 0 3 +1.0000
iter: 46 20:49:27 -6.64 -4.03 -63.116043 0 2 +1.0000
iter: 47 20:49:30 -7.02 -4.05 -63.115950 0 1 +1.0000
iter: 48 20:49:34 -5.66 -4.04 -63.116103 0 3 +1.0000
iter: 49 20:49:45 -6.26 -4.13 -63.116228 0 2 +1.0000
iter: 50 20:49:49 -6.60 -4.18 -63.116135 0 2 +1.0000
iter: 51 20:49:52 -6.49 -4.20 -63.116084 0 2 +1.0000
iter: 52 20:49:56 -6.88 -4.22 -63.116142 0 2 +1.0000
iter: 53 20:50:00 -5.78 -4.25 -63.116080 0 3 +1.0000
iter: 54 20:50:04 -5.69 -4.16 -63.116097 0 3 +1.0000
iter: 55 20:50:08 -6.37 -4.34 -63.116167 0 2 +1.0000
iter: 56 20:50:12 -6.92 -4.50 -63.116074 0 2 +1.0000
iter: 57 20:50:15 -6.96 -4.63 -63.116071 0 2 +1.0000
iter: 58 20:50:19 -7.06 -4.66 -63.116129 0 2 +1.0000
iter: 59 20:50:23 -6.78 -4.68 -63.116115 0 2 +1.0000
iter: 60 20:50:27 -6.46 -4.57 -63.116030 0 2 +1.0000
iter: 61 20:50:31 -7.00 -4.86 -63.116219 0 1 +1.0000
iter: 62 20:50:34 -7.30 -4.88 -63.116067 0 1 +1.0000
iter: 63 20:50:38 -6.82 -4.75 -63.116131 0 2 +1.0000
iter: 64 20:50:42 -7.32 -5.10 -63.116120 0 1 +1.0000
iter: 65 20:50:46 -7.39 -5.04 -63.116016 0 1 +1.0000
iter: 66 20:50:50 -8.05 -5.11 -63.116101 0 1 +1.0000
------------------------------------
Converged After 66 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.468681
Potential: -83.923136
External: +0.000000
XC: -60.063013
Entropy (-ST): -0.000000
Local: +1.401368
-------------------------
Free Energy: -63.116101
Zero Kelvin: -63.116101
Fermi Level: -11.90286
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.91363 1.00000 -37.34029 1.00000
1 -30.80450 1.00000 -30.54402 1.00000
2 -28.04839 1.00000 -27.81194 1.00000
3 -27.64736 1.00000 -27.36639 1.00000
4 -25.11929 1.00000 -24.90501 1.00000
5 -24.06596 1.00000 -23.85470 1.00000
6 -22.61950 1.00000 -22.44802 1.00000
7 -21.04722 1.00000 -20.82889 1.00000
8 -20.56345 1.00000 -20.41475 1.00000
9 -19.66778 1.00000 -19.07544 1.00000
10 -19.10239 1.00000 -19.01539 1.00000
11 -19.02549 1.00000 -18.92632 1.00000
12 -18.29762 1.00000 -18.20655 1.00000
13 -17.34436 1.00000 -17.11000 1.00000
14 -16.63096 1.00000 -16.58867 1.00000
15 -16.24120 1.00000 -15.94552 1.00000
16 -13.68001 1.00000 -13.94659 1.00000
17 -13.11515 1.00000 -10.69057 0.00000
18 -6.91359 0.00000 -6.44862 0.00000
19 -6.67054 0.00000 -6.28331 0.00000
20 -3.82312 0.00000 -3.73968 0.00000
21 -3.34907 0.00000 -3.12933 0.00000
22 -2.88766 0.00000 -2.75005 0.00000
23 -2.40893 0.00000 -2.20655 0.00000
24 -1.64406 0.00000 -1.58114 0.00000
25 -1.59815 0.00000 -1.42200 0.00000
26 -1.40933 0.00000 -1.26754 0.00000
27 -0.61728 0.00000 -0.56941 0.00000
28 -0.55127 0.00000 -0.43275 0.00000
29 -0.28825 0.00000 -0.20326 0.00000
30 0.12008 0.00000 0.18075 0.00000
31 0.20612 0.00000 0.32960 0.00000
32 0.35081 0.00000 0.42031 0.00000
33 0.67355 0.00000 0.72364 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.364, 5.201, 3.053): 6.080 -5.566
1 ( 2.300, 3.045, 3.754): 4.886 -4.642
2 ( 4.917, 5.545, 3.322): 4.853 -4.630
3 ( 4.883, 3.190, 4.837): 3.499 -2.952
4 ( 5.159, 3.742, 4.916): 5.105 -4.907
5 ( 5.097, 4.594, 4.043): 5.225 -5.054
6 ( 4.068, 4.687, 3.478): 5.153 -5.024
7 ( 3.336, 2.909, 4.332): 5.205 -5.025
8 ( 2.937, 4.929, 3.038): 6.159 -5.865
9 ( 3.437, 2.079, 5.216): 4.928 -4.605
10 ( 6.069, 4.539, 4.750): 4.951 -4.614
11 ( 5.362, 2.793, 5.622): 4.917 -4.604
12 ( 2.738, 5.645, 2.681): 6.058 -5.651
13 ( 3.201, 3.842, 3.623): 5.146 -5.011
14 ( 4.306, 2.936, 5.072): 5.119 -4.919
15 ( 2.484, 5.003, 2.577): 6.127 -5.613
16 ( 4.518, 4.786, 3.959): 3.440 -2.940
17 ( 3.143, 3.467, 4.227): 3.479 -2.977
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.251, 5.096, 2.757): 6.250 -5.754
1 ( 4.913, 5.560, 3.331): 4.862 -4.640
2 ( 2.284, 3.049, 3.764): 4.904 -4.663
3 ( 5.202, 3.720, 4.862): 5.146 -4.947
4 ( 4.301, 2.906, 5.044): 5.157 -4.961
5 ( 3.251, 3.046, 4.525): 5.119 -4.928
6 ( 3.180, 3.879, 3.672): 5.192 -5.062
7 ( 4.048, 4.722, 3.512): 5.189 -5.059
8 ( 2.936, 4.830, 2.818): 5.733 -5.336
9 ( 6.064, 4.539, 4.753): 4.944 -4.604
10 ( 4.899, 4.755, 4.366): 4.366 -4.058
11 ( 5.381, 2.769, 5.609): 4.931 -4.622
12 ( 2.735, 5.645, 2.663): 6.078 -5.684
13 ( 3.435, 2.090, 5.222): 4.920 -4.595
14 ( 5.178, 4.393, 3.905): 4.312 -3.988
15 ( 2.772, 5.057, 3.269): 5.306 -4.801
16 ( 3.620, 2.858, 4.366): 3.455 -2.968
--------------------------------------------------
Total SIC energy : 10.92257
Stabilizing potential: 0.00000
Center of Charge: [ 4.13865988 4.27654285 4.03012989]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204923 electrons
Local Magnetic Moments:
0 -0.0966872911256
1 0.378617124712
2 -0.0654987992199
3 0.130805970723
4 0.119217529504
5 0.189290797746
6 0.00201185137947
7 -0.0107496561182
8 0.00105066161434
9 -0.00443182934716
10 -0.00564818257172
11 -0.00194709880935
12 0.363968921513
Forces in eV/Ang:
0 C 0.07289 -0.05298 -0.00480
1 C -0.03640 0.02479 0.04039
2 C -0.01860 0.03762 -0.01042
3 C 0.03929 -0.03859 -0.04444
4 C 0.01128 0.04690 0.03976
5 C 0.00499 0.05899 -0.00080
6 H 0.01317 -0.02294 0.01657
7 H -0.01701 -0.02707 0.03197
8 H 0.03309 0.04460 0.02522
9 H -0.02749 0.02654 0.00056
10 H -0.03990 0.06155 -0.03757
11 H -0.01822 0.00410 0.02292
12 O 0.01170 0.00661 0.01491
Positions:
0 C 3.6809 2.6405 4.8780
1 C 4.9601 3.1244 5.1635
2 C 5.4469 4.2999 4.5678
3 C 4.7059 4.9702 3.6638
4 C 3.4121 4.4830 3.4290
5 C 2.9195 3.2726 3.9593
6 H 3.3089 1.7735 5.3830
7 H 5.5891 2.5927 5.8523
8 H 6.4026 4.6746 4.8539
9 H 5.0510 5.8623 3.1718
10 H 1.9411 2.9375 3.6746
11 H 2.8793 6.0457 2.5173
12 O 2.5458 5.1885 2.8129
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:51:01 -0.64 -63.038127 0 12 +1.0000
iter: 2 20:51:12 -1.94 -2.07 -63.133507 0 4 +1.0000
iter: 3 20:51:22 -2.83 -2.03 -63.144445 0 5 +1.0000
iter: 4 20:51:33 -1.88 -1.96 -63.104684 0 7 +1.0000
iter: 5 20:51:44 -2.59 -2.77 -63.117015 0 4 +1.0000
iter: 6 20:51:55 -2.89 -2.65 -63.120853 0 5 +1.0000
iter: 7 20:52:06 -3.31 -2.45 -63.119355 0 4 +1.0000
iter: 8 20:52:17 -3.39 -2.57 -63.117463 0 5 +1.0000
iter: 9 20:52:27 -4.11 -2.81 -63.117961 0 3 +1.0000
iter: 10 20:52:38 -3.43 -2.83 -63.116834 0 5 +1.0000
iter: 11 20:52:49 -3.74 -3.13 -63.117334 0 4 +1.0000
iter: 12 20:53:00 -3.59 -2.92 -63.117156 0 5 +1.0000
iter: 13 20:53:10 -3.98 -3.22 -63.117284 0 4 +1.0000
iter: 14 20:53:42 -4.12 -3.29 -63.117463 0 4 +1.0000
iter: 15 20:54:03 -4.51 -3.17 -63.117509 0 3 +1.0000
iter: 16 20:54:24 -4.54 -3.12 -63.117413 0 4 +1.0000
iter: 17 20:54:41 -4.71 -3.18 -63.117277 0 4 +1.0000
iter: 18 20:54:51 -5.11 -3.27 -63.117389 0 4 +1.0000
iter: 19 20:55:21 -5.07 -3.24 -63.117471 0 3 +1.0000
iter: 20 20:56:00 -3.99 -3.17 -63.117051 0 4 +1.0000
iter: 21 20:56:11 -4.17 -3.62 -63.117139 0 4 +1.0000
iter: 22 20:56:21 -4.30 -3.60 -63.117277 0 4 +1.0000
iter: 23 20:56:32 -5.14 -3.66 -63.117164 0 2 +1.0000
iter: 24 20:56:36 -4.99 -3.62 -63.117152 0 3 +1.0000
iter: 25 20:56:40 -5.48 -3.89 -63.117255 0 2 +1.0000
iter: 26 20:56:50 -5.30 -3.95 -63.117301 0 3 +1.0000
iter: 27 20:57:01 -5.60 -3.81 -63.117208 0 3 +1.0000
iter: 28 20:57:05 -6.05 -4.00 -63.117265 0 2 +1.0000
iter: 29 20:57:09 -6.13 -4.09 -63.117211 0 2 +1.0000
iter: 30 20:57:19 -6.50 -4.17 -63.117161 0 1 +1.0000
iter: 31 20:57:30 -6.16 -4.18 -63.117326 0 2 +1.0000
iter: 32 20:57:40 -6.22 -4.18 -63.117310 0 2 +1.0000
iter: 33 20:57:44 -5.82 -4.15 -63.117224 0 3 +1.0000
iter: 34 20:57:48 -6.37 -4.71 -63.117301 0 1 +1.0000
iter: 35 20:57:51 -6.67 -4.69 -63.117221 0 1 +1.0000
iter: 36 20:57:55 -7.04 -4.49 -63.117201 0 1 +1.0000
iter: 37 20:57:59 -7.38 -4.51 -63.117227 0 1 +1.0000
iter: 38 20:58:03 -7.45 -4.49 -63.117299 0 1 +1.0000
------------------------------------
Converged After 38 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.216308
Potential: -83.733113
External: +0.000000
XC: -60.000548
Entropy (-ST): -0.000000
Local: +1.400053
-------------------------
Free Energy: -63.117299
Zero Kelvin: -63.117299
Fermi Level: -11.90408
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.89620 1.00000 -37.32228 1.00000
1 -30.79938 1.00000 -30.54108 1.00000
2 -28.04485 1.00000 -27.81100 1.00000
3 -27.64383 1.00000 -27.36363 1.00000
4 -25.11120 1.00000 -24.89903 1.00000
5 -24.06412 1.00000 -23.85347 1.00000
6 -22.61462 1.00000 -22.44424 1.00000
7 -21.03482 1.00000 -20.81730 1.00000
8 -20.55867 1.00000 -20.41158 1.00000
9 -19.65823 1.00000 -19.06114 1.00000
10 -19.09865 1.00000 -19.01403 1.00000
11 -19.02210 1.00000 -18.92387 1.00000
12 -18.29079 1.00000 -18.20026 1.00000
13 -17.33546 1.00000 -17.10537 1.00000
14 -16.63031 1.00000 -16.58918 1.00000
15 -16.23984 1.00000 -15.93593 1.00000
16 -13.67984 1.00000 -13.93707 1.00000
17 -13.11584 1.00000 -10.69232 0.00000
18 -6.91150 0.00000 -6.44759 0.00000
19 -6.66942 0.00000 -6.28016 0.00000
20 -3.81733 0.00000 -3.73478 0.00000
21 -3.33146 0.00000 -3.11229 0.00000
22 -2.89160 0.00000 -2.75301 0.00000
23 -2.42192 0.00000 -2.21820 0.00000
24 -1.63997 0.00000 -1.57787 0.00000
25 -1.59742 0.00000 -1.42069 0.00000
26 -1.40670 0.00000 -1.26528 0.00000
27 -0.61250 0.00000 -0.56542 0.00000
28 -0.55325 0.00000 -0.43476 0.00000
29 -0.29381 0.00000 -0.20850 0.00000
30 0.11408 0.00000 0.17564 0.00000
31 0.20831 0.00000 0.33137 0.00000
32 0.35619 0.00000 0.42601 0.00000
33 0.67290 0.00000 0.72056 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.365, 5.205, 3.052): 6.081 -5.567
1 ( 2.296, 3.054, 3.757): 4.884 -4.640
2 ( 4.920, 5.546, 3.324): 4.853 -4.630
3 ( 4.883, 3.192, 4.838): 3.497 -2.950
4 ( 5.159, 3.743, 4.918): 5.104 -4.906
5 ( 5.100, 4.594, 4.044): 5.224 -5.053
6 ( 4.071, 4.689, 3.479): 5.152 -5.023
7 ( 3.335, 2.911, 4.332): 5.205 -5.026
8 ( 2.939, 4.933, 3.039): 6.156 -5.863
9 ( 3.438, 2.075, 5.208): 4.928 -4.605
10 ( 6.069, 4.542, 4.754): 4.949 -4.611
11 ( 5.358, 2.793, 5.625): 4.918 -4.605
12 ( 2.741, 5.647, 2.678): 6.057 -5.649
13 ( 3.201, 3.847, 3.626): 5.146 -5.011
14 ( 4.305, 2.935, 5.071): 5.118 -4.919
15 ( 2.488, 5.006, 2.577): 6.127 -5.613
16 ( 4.518, 4.788, 3.961): 3.441 -2.941
17 ( 3.144, 3.468, 4.228): 3.477 -2.974
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.254, 5.099, 2.756): 6.251 -5.754
1 ( 4.916, 5.562, 3.333): 4.862 -4.640
2 ( 2.280, 3.058, 3.768): 4.902 -4.660
3 ( 5.202, 3.720, 4.864): 5.145 -4.946
4 ( 4.301, 2.905, 5.041): 5.157 -4.962
5 ( 3.252, 3.043, 4.520): 5.129 -4.939
6 ( 3.180, 3.884, 3.675): 5.191 -5.062
7 ( 4.051, 4.724, 3.515): 5.189 -5.059
8 ( 2.939, 4.833, 2.819): 5.732 -5.335
9 ( 6.065, 4.542, 4.757): 4.943 -4.602
10 ( 4.901, 4.755, 4.368): 4.373 -4.066
11 ( 5.377, 2.770, 5.613): 4.932 -4.623
12 ( 2.737, 5.648, 2.660): 6.077 -5.683
13 ( 3.436, 2.085, 5.215): 4.920 -4.595
14 ( 5.180, 4.393, 3.906): 4.305 -3.980
15 ( 2.773, 5.061, 3.269): 5.302 -4.797
16 ( 3.618, 2.863, 4.369): 3.443 -2.954
--------------------------------------------------
Total SIC energy : 10.93098
Stabilizing potential: 0.00000
Center of Charge: [ 4.13863504 4.27929119 4.03014305]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204825 electrons
Local Magnetic Moments:
0 -0.0968638117716
1 0.378192561863
2 -0.065310835113
3 0.130177827564
4 0.119576491858
5 0.189501635573
6 0.00198936368024
7 -0.010809070484
8 0.000997905223699
9 -0.00442034013722
10 -0.00570676507762
11 -0.00194705718598
12 0.364622094008
Forces in eV/Ang:
0 C 0.06125 -0.02174 -0.00383
1 C -0.01836 0.00101 0.01191
2 C -0.05293 0.07751 0.01749
3 C 0.02504 -0.03202 -0.06631
4 C -0.03767 0.05168 0.02257
5 C -0.01414 0.06176 -0.00557
6 H 0.01114 -0.00027 0.02113
7 H -0.00272 -0.02915 0.03118
8 H 0.01979 0.00193 0.01972
9 H -0.02489 0.02640 0.00257
10 H 0.01815 0.05149 -0.03234
11 H -0.01174 -0.00966 0.03879
12 O 0.03148 -0.02235 0.04753
Positions:
0 C 3.6811 2.6403 4.8792
1 C 4.9593 3.1258 5.1668
2 C 5.4474 4.3009 4.5700
3 C 4.7073 4.9706 3.6647
4 C 3.4133 4.4841 3.4304
5 C 2.9198 3.2740 3.9608
6 H 3.3094 1.7727 5.3834
7 H 5.5875 2.5942 5.8567
8 H 6.4032 4.6769 4.8562
9 H 5.0510 5.8632 3.1734
10 H 1.9406 2.9418 3.6737
11 H 2.8774 6.0450 2.5157
12 O 2.5467 5.1873 2.8124
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:58:26 -1.33 -63.100632 0 11 +1.0000
iter: 2 20:58:37 -2.54 -2.33 -63.123497 0 3 +1.0000
iter: 3 20:58:48 -3.39 -2.29 -63.127135 0 4 +1.0000
iter: 4 20:58:59 -2.40 -2.21 -63.112926 0 6 +1.0000
iter: 5 20:59:09 -3.10 -3.07 -63.117302 0 3 +1.0000
iter: 6 20:59:20 -3.27 -2.98 -63.118714 0 4 +1.0000
iter: 7 20:59:31 -3.65 -2.66 -63.118127 0 4 +1.0000
iter: 8 20:59:42 -4.24 -2.84 -63.118117 0 4 +1.0000
iter: 9 20:59:53 -4.67 -2.90 -63.118401 0 3 +1.0000
iter: 10 21:00:31 -3.85 -2.83 -63.117543 0 4 +1.0000
iter: 11 21:00:42 -4.23 -3.26 -63.117645 0 3 +1.0000
iter: 12 21:00:52 -3.72 -3.36 -63.117683 0 4 +1.0000
iter: 13 21:01:03 -4.11 -3.08 -63.117683 0 4 +1.0000
iter: 14 21:01:14 -4.74 -3.49 -63.117710 0 3 +1.0000
iter: 15 21:01:34 -4.70 -3.61 -63.117740 0 4 +1.0000
iter: 16 21:01:44 -4.80 -3.50 -63.117772 0 3 +1.0000
iter: 17 21:01:55 -4.77 -3.38 -63.117712 0 4 +1.0000
iter: 18 21:02:06 -5.25 -3.49 -63.117715 0 3 +1.0000
iter: 19 21:02:10 -4.98 -3.59 -63.117673 0 3 +1.0000
iter: 20 21:02:20 -5.62 -3.93 -63.117696 0 3 +1.0000
iter: 21 21:02:24 -5.99 -3.88 -63.117686 0 3 +1.0000
iter: 22 21:02:28 -6.46 -3.90 -63.117691 0 2 +1.0000
iter: 23 21:02:32 -5.82 -3.97 -63.117700 0 3 +1.0000
iter: 24 21:02:36 -6.27 -4.12 -63.117666 0 2 +1.0000
iter: 25 21:02:39 -5.27 -4.13 -63.117703 0 3 +1.0000
iter: 26 21:02:50 -5.79 -4.12 -63.117691 0 2 +1.0000
iter: 27 21:02:54 -6.18 -4.16 -63.117662 0 2 +1.0000
iter: 28 21:02:58 -6.49 -4.25 -63.117726 0 2 +1.0000
iter: 29 21:03:02 -6.71 -4.17 -63.117676 0 2 +1.0000
iter: 30 21:03:05 -6.26 -4.20 -63.117653 0 2 +1.0000
iter: 31 21:03:09 -6.20 -4.30 -63.117734 0 2 +1.0000
iter: 32 21:03:13 -6.74 -4.23 -63.117658 0 2 +1.0000
iter: 33 21:03:17 -5.56 -4.40 -63.117674 0 3 +1.0000
iter: 34 21:03:21 -6.18 -4.20 -63.117723 0 2 +1.0000
iter: 35 21:03:24 -6.15 -4.25 -63.117735 0 2 +1.0000
iter: 36 21:03:28 -6.75 -4.68 -63.117726 0 1 +1.0000
iter: 37 21:03:32 -7.26 -4.75 -63.117654 0 1 +1.0000
iter: 38 21:03:36 -7.84 -4.73 -63.117700 0 1 +1.0000
------------------------------------
Converged After 38 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.108743
Potential: -83.650223
External: +0.000000
XC: -59.976040
Entropy (-ST): -0.000000
Local: +1.399819
-------------------------
Free Energy: -63.117700
Zero Kelvin: -63.117700
Fermi Level: -11.90252
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.89764 1.00000 -37.32401 1.00000
1 -30.79549 1.00000 -30.53723 1.00000
2 -28.04194 1.00000 -27.80828 1.00000
3 -27.64355 1.00000 -27.36372 1.00000
4 -25.11124 1.00000 -24.89920 1.00000
5 -24.06375 1.00000 -23.85288 1.00000
6 -22.61247 1.00000 -22.44232 1.00000
7 -21.02803 1.00000 -20.81064 1.00000
8 -20.55757 1.00000 -20.41078 1.00000
9 -19.65986 1.00000 -19.06034 1.00000
10 -19.09904 1.00000 -19.01507 1.00000
11 -19.01628 1.00000 -18.91905 1.00000
12 -18.28896 1.00000 -18.19859 1.00000
13 -17.33279 1.00000 -17.10357 1.00000
14 -16.62796 1.00000 -16.58683 1.00000
15 -16.23683 1.00000 -15.93335 1.00000
16 -13.67834 1.00000 -13.93433 1.00000
17 -13.11375 1.00000 -10.69129 0.00000
18 -6.90977 0.00000 -6.44766 0.00000
19 -6.66880 0.00000 -6.27754 0.00000
20 -3.81497 0.00000 -3.73260 0.00000
21 -3.32683 0.00000 -3.10731 0.00000
22 -2.89086 0.00000 -2.75189 0.00000
23 -2.42324 0.00000 -2.21964 0.00000
24 -1.63766 0.00000 -1.57655 0.00000
25 -1.59767 0.00000 -1.41984 0.00000
26 -1.40540 0.00000 -1.26385 0.00000
27 -0.61224 0.00000 -0.56562 0.00000
28 -0.55424 0.00000 -0.43601 0.00000
29 -0.29617 0.00000 -0.21082 0.00000
30 0.11231 0.00000 0.17402 0.00000
31 0.20915 0.00000 0.33226 0.00000
32 0.35748 0.00000 0.42717 0.00000
33 0.67223 0.00000 0.71850 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.204, 3.051): 6.081 -5.567
1 ( 2.296, 3.057, 3.758): 4.883 -4.639
2 ( 4.921, 5.547, 3.326): 4.854 -4.631
3 ( 4.882, 3.193, 4.841): 3.496 -2.949
4 ( 5.159, 3.744, 4.921): 5.103 -4.905
5 ( 5.101, 4.594, 4.046): 5.224 -5.053
6 ( 4.072, 4.690, 3.481): 5.153 -5.023
7 ( 3.335, 2.911, 4.333): 5.204 -5.024
8 ( 2.941, 4.934, 3.040): 6.157 -5.864
9 ( 3.439, 2.074, 5.209): 4.928 -4.604
10 ( 6.069, 4.543, 4.756): 4.948 -4.610
11 ( 5.357, 2.795, 5.629): 4.917 -4.604
12 ( 2.741, 5.646, 2.677): 6.058 -5.650
13 ( 3.202, 3.848, 3.627): 5.146 -5.011
14 ( 4.305, 2.936, 5.073): 5.118 -4.919
15 ( 2.489, 5.004, 2.577): 6.127 -5.614
16 ( 4.519, 4.788, 3.962): 3.441 -2.940
17 ( 3.144, 3.469, 4.229): 3.477 -2.975
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.255, 5.097, 2.756): 6.251 -5.755
1 ( 4.917, 5.562, 3.335): 4.863 -4.641
2 ( 2.280, 3.061, 3.768): 4.901 -4.660
3 ( 5.202, 3.722, 4.866): 5.143 -4.944
4 ( 4.301, 2.906, 5.043): 5.157 -4.961
5 ( 3.252, 3.043, 4.522): 5.128 -4.939
6 ( 3.181, 3.885, 3.677): 5.191 -5.062
7 ( 4.052, 4.725, 3.516): 5.190 -5.059
8 ( 2.941, 4.833, 2.820): 5.733 -5.336
9 ( 6.065, 4.543, 4.760): 4.941 -4.600
10 ( 4.902, 4.756, 4.368): 4.377 -4.070
11 ( 5.376, 2.771, 5.617): 4.932 -4.622
12 ( 2.737, 5.647, 2.659): 6.078 -5.684
13 ( 3.436, 2.084, 5.215): 4.920 -4.595
14 ( 5.180, 4.394, 3.907): 4.301 -3.975
15 ( 2.774, 5.061, 3.268): 5.302 -4.797
16 ( 3.619, 2.864, 4.372): 3.442 -2.952
--------------------------------------------------
Total SIC energy : 10.93298
Stabilizing potential: 0.00000
Center of Charge: [ 4.13813413 4.2814332 4.0311293 ]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204902 electrons
Local Magnetic Moments:
0 -0.0971323320869
1 0.378062929505
2 -0.065165252443
3 0.12962899189
4 0.11954997156
5 0.19019632749
6 0.00198352557121
7 -0.0108391835768
8 0.000983875831211
9 -0.00440586020271
10 -0.00573415468923
11 -0.00193817465726
12 0.364809335809
Forces in eV/Ang:
0 C 0.04921 -0.00276 -0.01641
1 C -0.00395 -0.00408 -0.00521
2 C -0.04482 0.07587 0.01646
3 C 0.00690 -0.03362 -0.05954
4 C -0.03444 0.02771 0.01751
5 C -0.01341 0.05561 -0.00688
6 H 0.01090 0.00267 0.01958
7 H -0.00805 -0.02250 0.02191
8 H -0.00023 -0.01499 0.01735
9 H -0.01134 0.03378 -0.00521
10 H 0.03518 0.04063 -0.01757
11 H 0.00115 -0.00155 0.03684
12 O 0.02175 -0.01465 0.05262
Positions:
0 C 3.6816 2.6391 4.8770
1 C 4.9589 3.1253 5.1660
2 C 5.4478 4.3014 4.5699
3 C 4.7089 4.9704 3.6632
4 C 3.4138 4.4868 3.4318
5 C 2.9192 3.2774 3.9619
6 H 3.3103 1.7702 5.3803
7 H 5.5861 2.5931 5.8566
8 H 6.4046 4.6779 4.8547
9 H 5.0504 5.8647 3.1737
10 H 1.9387 2.9504 3.6725
11 H 2.8756 6.0465 2.5166
12 O 2.5473 5.1885 2.8133
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:03:47 -1.25 -63.097561 0 11 +1.0000
iter: 2 21:03:58 -2.51 -2.38 -63.123064 0 3 +1.0000
iter: 3 21:04:09 -3.34 -2.33 -63.126225 0 4 +1.0000
iter: 4 21:04:19 -2.45 -2.26 -63.114432 0 6 +1.0000
iter: 5 21:04:30 -3.10 -3.10 -63.117802 0 4 +1.0000
iter: 6 21:04:41 -3.35 -2.99 -63.118852 0 4 +1.0000
iter: 7 21:04:59 -3.70 -2.74 -63.119560 0 3 +1.0000
iter: 8 21:05:16 -4.24 -2.69 -63.119322 0 4 +1.0000
iter: 9 21:05:45 -3.22 -2.73 -63.117338 0 5 +1.0000
iter: 10 21:05:55 -3.92 -3.15 -63.117977 0 4 +1.0000
iter: 11 21:06:06 -4.44 -3.23 -63.118106 0 3 +1.0000
iter: 12 21:06:17 -4.83 -3.25 -63.118219 0 3 +1.0000
iter: 13 21:06:28 -4.38 -3.19 -63.118272 0 4 +1.0000
iter: 14 21:06:38 -4.77 -3.12 -63.118182 0 4 +1.0000
iter: 15 21:06:49 -4.23 -3.25 -63.118065 0 4 +1.0000
iter: 16 21:07:00 -4.42 -3.39 -63.118047 0 4 +1.0000
iter: 17 21:07:11 -4.46 -3.45 -63.118078 0 4 +1.0000
iter: 18 21:07:21 -4.71 -3.60 -63.118142 0 3 +1.0000
iter: 19 21:07:41 -4.50 -3.37 -63.118098 0 4 +1.0000
iter: 20 21:08:02 -5.22 -3.65 -63.118101 0 3 +1.0000
iter: 21 21:08:13 -5.21 -3.59 -63.118166 0 3 +1.0000
iter: 22 21:08:24 -4.74 -3.47 -63.118108 0 4 +1.0000
iter: 23 21:08:34 -4.74 -3.66 -63.118158 0 3 +1.0000
iter: 24 21:08:45 -4.76 -3.63 -63.118123 0 4 +1.0000
iter: 25 21:09:09 -5.45 -3.75 -63.118076 0 3 +1.0000
iter: 26 21:09:13 -5.43 -3.87 -63.118131 0 3 +1.0000
iter: 27 21:09:45 -5.54 -4.16 -63.118111 0 2 +1.0000
iter: 28 21:09:48 -5.70 -4.20 -63.118132 0 1 +1.0000
iter: 29 21:09:58 -6.19 -4.03 -63.118039 0 1 +1.0000
iter: 30 21:10:09 -6.34 -4.02 -63.118068 0 1 +1.0000
iter: 31 21:10:20 -6.37 -3.99 -63.118159 0 2 +1.0000
iter: 32 21:10:30 -6.68 -3.98 -63.118083 0 1 +1.0000
iter: 33 21:10:34 -5.87 -4.00 -63.118109 0 3 +1.0000
iter: 34 21:10:37 -6.12 -4.02 -63.118075 0 2 +1.0000
iter: 35 21:10:48 -6.20 -3.98 -63.118138 0 3 +1.0000
iter: 36 21:10:52 -5.66 -4.11 -63.118145 0 3 +1.0000
iter: 37 21:10:56 -5.99 -4.01 -63.118098 0 3 +1.0000
iter: 38 21:11:00 -6.16 -4.16 -63.118100 0 2 +1.0000
iter: 39 21:11:03 -6.37 -4.17 -63.118103 0 2 +1.0000
iter: 40 21:11:07 -6.38 -4.19 -63.118111 0 2 +1.0000
iter: 41 21:11:11 -6.13 -4.31 -63.118128 0 2 +1.0000
iter: 42 21:11:15 -6.43 -4.66 -63.118111 0 1 +1.0000
iter: 43 21:11:25 -6.26 -4.59 -63.118120 0 2 +1.0000
iter: 44 21:11:36 -6.46 -4.34 -63.118130 0 1 +1.0000
iter: 45 21:11:39 -6.78 -4.29 -63.118124 0 1 +1.0000
iter: 46 21:11:43 -7.22 -4.27 -63.118147 0 1 +1.0000
iter: 47 21:11:53 -6.97 -4.24 -63.118123 0 2 +1.0000
iter: 48 21:11:57 -6.93 -4.36 -63.118118 0 2 +1.0000
iter: 49 21:12:01 -7.13 -4.49 -63.118120 0 2 +1.0000
iter: 50 21:12:04 -6.56 -4.51 -63.118115 0 2 +1.0000
iter: 51 21:12:08 -6.80 -4.56 -63.118136 0 1 +1.0000
iter: 52 21:12:12 -6.99 -4.49 -63.118127 0 2 +1.0000
iter: 53 21:12:16 -7.49 -4.58 -63.118132 0 1 +1.0000
------------------------------------
Converged After 53 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.128171
Potential: -83.665970
External: +0.000000
XC: -59.979761
Entropy (-ST): -0.000000
Local: +1.399427
-------------------------
Free Energy: -63.118132
Zero Kelvin: -63.118132
Fermi Level: -11.90208
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.90826 1.00000 -37.33450 1.00000
1 -30.79385 1.00000 -30.53588 1.00000
2 -28.03985 1.00000 -27.80623 1.00000
3 -27.64561 1.00000 -27.36680 1.00000
4 -25.11420 1.00000 -24.90248 1.00000
5 -24.06609 1.00000 -23.85482 1.00000
6 -22.61082 1.00000 -22.44064 1.00000
7 -21.02058 1.00000 -20.80346 1.00000
8 -20.55829 1.00000 -20.41194 1.00000
9 -19.66618 1.00000 -19.06647 1.00000
10 -19.09768 1.00000 -19.01495 1.00000
11 -19.01023 1.00000 -18.91439 1.00000
12 -18.28656 1.00000 -18.19649 1.00000
13 -17.32932 1.00000 -17.10137 1.00000
14 -16.62529 1.00000 -16.58444 1.00000
15 -16.23511 1.00000 -15.93096 1.00000
16 -13.67512 1.00000 -13.92906 1.00000
17 -13.11373 1.00000 -10.69043 0.00000
18 -6.90473 0.00000 -6.44829 0.00000
19 -6.66859 0.00000 -6.27149 0.00000
20 -3.80652 0.00000 -3.72452 0.00000
21 -3.32142 0.00000 -3.10138 0.00000
22 -2.88880 0.00000 -2.74990 0.00000
23 -2.42442 0.00000 -2.22100 0.00000
24 -1.63490 0.00000 -1.57462 0.00000
25 -1.59785 0.00000 -1.41841 0.00000
26 -1.40256 0.00000 -1.26146 0.00000
27 -0.61153 0.00000 -0.56537 0.00000
28 -0.55400 0.00000 -0.43574 0.00000
29 -0.29735 0.00000 -0.21218 0.00000
30 0.11093 0.00000 0.17280 0.00000
31 0.21167 0.00000 0.33417 0.00000
32 0.35862 0.00000 0.42903 0.00000
33 0.67154 0.00000 0.71753 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.205, 3.052): 6.082 -5.567
1 ( 2.294, 3.063, 3.758): 4.883 -4.639
2 ( 4.922, 5.547, 3.325): 4.854 -4.631
3 ( 4.880, 3.189, 4.840): 3.497 -2.950
4 ( 5.159, 3.744, 4.920): 5.102 -4.903
5 ( 5.102, 4.594, 4.045): 5.225 -5.053
6 ( 4.073, 4.692, 3.481): 5.155 -5.025
7 ( 3.334, 2.913, 4.333): 5.203 -5.023
8 ( 2.941, 4.936, 3.041): 6.159 -5.866
9 ( 3.440, 2.072, 5.206): 4.927 -4.603
10 ( 6.070, 4.544, 4.756): 4.946 -4.608
11 ( 5.356, 2.794, 5.629): 4.917 -4.603
12 ( 2.740, 5.648, 2.677): 6.060 -5.652
13 ( 3.203, 3.851, 3.629): 5.147 -5.011
14 ( 4.305, 2.936, 5.072): 5.118 -4.918
15 ( 2.491, 5.005, 2.578): 6.126 -5.613
16 ( 4.524, 4.788, 3.962): 3.438 -2.938
17 ( 3.143, 3.474, 4.228): 3.478 -2.975
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.256, 5.098, 2.757): 6.251 -5.755
1 ( 4.917, 5.563, 3.334): 4.864 -4.641
2 ( 2.278, 3.067, 3.768): 4.901 -4.660
3 ( 5.202, 3.722, 4.866): 5.142 -4.943
4 ( 4.301, 2.904, 5.041): 5.158 -4.962
5 ( 3.252, 3.042, 4.520): 5.129 -4.941
6 ( 3.181, 3.888, 3.679): 5.193 -5.063
7 ( 4.053, 4.726, 3.516): 5.191 -5.060
8 ( 2.941, 4.835, 2.821): 5.733 -5.336
9 ( 6.066, 4.544, 4.759): 4.940 -4.598
10 ( 4.902, 4.757, 4.367): 4.375 -4.069
11 ( 5.375, 2.771, 5.617): 4.931 -4.622
12 ( 2.736, 5.649, 2.660): 6.079 -5.685
13 ( 3.437, 2.082, 5.212): 4.919 -4.594
14 ( 5.181, 4.394, 3.906): 4.303 -3.978
15 ( 2.775, 5.063, 3.270): 5.305 -4.800
16 ( 3.620, 2.865, 4.373): 3.437 -2.947
--------------------------------------------------
Total SIC energy : 10.93261
Stabilizing potential: 0.00000
Center of Charge: [ 4.13719971 4.28392822 4.03101559]
Total Magnetic Moment: 1.000000
Spin contamination: 0.205052 electrons
Local Magnetic Moments:
0 -0.0977537546486
1 0.378162407126
2 -0.0647824338209
3 0.128702842607
4 0.119491272519
5 0.191561932812
6 0.00198911248179
7 -0.0108664374489
8 0.000968931974139
9 -0.00438900121748
10 -0.00578146117976
11 -0.00194358009405
12 0.364640168891
Forces in eV/Ang:
0 C 0.00982 0.01710 -0.01405
1 C 0.01993 0.00256 -0.00355
2 C -0.03140 0.06811 0.01117
3 C 0.00111 -0.00443 -0.03346
4 C -0.00826 -0.01403 0.01793
5 C -0.02026 0.02283 0.00215
6 H 0.01584 0.02050 0.00348
7 H -0.00909 -0.01470 0.01677
8 H -0.02645 -0.03073 0.02293
9 H 0.00442 0.02945 -0.01014
10 H 0.04514 0.01991 -0.00259
11 H 0.01742 0.02156 0.02531
12 O -0.02310 -0.00926 0.03871
Positions:
0 C 3.6817 2.6404 4.8785
1 C 4.9587 3.1265 5.1679
2 C 5.4471 4.3031 4.5720
3 C 4.7097 4.9703 3.6627
4 C 3.4142 4.4872 3.4323
5 C 2.9197 3.2787 3.9631
6 H 3.3119 1.7711 5.3822
7 H 5.5844 2.5943 5.8604
8 H 6.4045 4.6785 4.8563
9 H 5.0500 5.8659 3.1747
10 H 1.9402 2.9523 3.6714
11 H 2.8735 6.0465 2.5179
12 O 2.5475 5.1875 2.8131
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:12:38 -1.52 -63.107733 0 11 +1.0000
iter: 2 21:12:48 -2.72 -2.43 -63.122511 0 3 +1.0000
iter: 3 21:12:59 -3.58 -2.38 -63.125044 0 4 +1.0000
iter: 4 21:13:24 -2.54 -2.30 -63.114886 0 6 +1.0000
iter: 5 21:13:35 -3.26 -3.20 -63.118174 0 3 +1.0000
iter: 6 21:13:46 -3.51 -3.08 -63.119026 0 4 +1.0000
iter: 7 21:13:56 -3.96 -2.78 -63.118808 0 4 +1.0000
iter: 8 21:14:25 -4.55 -2.92 -63.118883 0 4 +1.0000
iter: 9 21:14:48 -5.08 -2.92 -63.118848 0 2 +1.0000
iter: 10 21:14:58 -4.01 -2.92 -63.118379 0 4 +1.0000
iter: 11 21:15:09 -4.48 -3.38 -63.118512 0 3 +1.0000
iter: 12 21:15:20 -4.10 -3.42 -63.118458 0 4 +1.0000
iter: 13 21:15:31 -4.52 -3.27 -63.118374 0 3 +1.0000
iter: 14 21:15:41 -5.05 -3.60 -63.118465 0 3 +1.0000
iter: 15 21:15:51 -5.27 -3.47 -63.118438 0 3 +1.0000
iter: 16 21:16:02 -4.91 -3.55 -63.118450 0 3 +1.0000
iter: 17 21:16:06 -5.64 -3.92 -63.118477 0 2 +1.0000
iter: 18 21:16:16 -6.24 -3.94 -63.118468 0 3 +1.0000
iter: 19 21:16:20 -5.08 -3.98 -63.118483 0 3 +1.0000
iter: 20 21:16:30 -5.65 -3.84 -63.118469 0 3 +1.0000
iter: 21 21:16:34 -6.05 -4.16 -63.118434 0 2 +1.0000
iter: 22 21:16:38 -6.76 -4.29 -63.118420 0 2 +1.0000
iter: 23 21:16:42 -6.01 -4.36 -63.118483 0 2 +1.0000
iter: 24 21:16:46 -6.38 -4.26 -63.118458 0 2 +1.0000
iter: 25 21:16:49 -6.94 -4.50 -63.118417 0 1 +1.0000
iter: 26 21:16:53 -6.84 -4.53 -63.118425 0 2 +1.0000
iter: 27 21:16:57 -7.02 -4.49 -63.118443 0 2 +1.0000
iter: 28 21:17:01 -7.70 -4.62 -63.118462 0 1 +1.0000
------------------------------------
Converged After 28 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.205386
Potential: -83.724905
External: +0.000000
XC: -59.998416
Entropy (-ST): -0.000000
Local: +1.399474
-------------------------
Free Energy: -63.118462
Zero Kelvin: -63.118462
Fermi Level: -11.90239
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.91410 1.00000 -37.34045 1.00000
1 -30.79536 1.00000 -30.53775 1.00000
2 -28.04074 1.00000 -27.80700 1.00000
3 -27.64790 1.00000 -27.36974 1.00000
4 -25.11720 1.00000 -24.90554 1.00000
5 -24.06811 1.00000 -23.85710 1.00000
6 -22.61084 1.00000 -22.44069 1.00000
7 -21.01840 1.00000 -20.80138 1.00000
8 -20.56136 1.00000 -20.41525 1.00000
9 -19.67091 1.00000 -19.07130 1.00000
10 -19.09819 1.00000 -19.01611 1.00000
11 -19.00944 1.00000 -18.91284 1.00000
12 -18.28623 1.00000 -18.19699 1.00000
13 -17.33154 1.00000 -17.10446 1.00000
14 -16.62222 1.00000 -16.58144 1.00000
15 -16.23600 1.00000 -15.93063 1.00000
16 -13.67418 1.00000 -13.92690 1.00000
17 -13.11434 1.00000 -10.69043 0.00000
18 -6.90326 0.00000 -6.44780 0.00000
19 -6.66797 0.00000 -6.26986 0.00000
20 -3.80453 0.00000 -3.72248 0.00000
21 -3.32153 0.00000 -3.10121 0.00000
22 -2.88613 0.00000 -2.74758 0.00000
23 -2.42305 0.00000 -2.21954 0.00000
24 -1.63367 0.00000 -1.57399 0.00000
25 -1.59879 0.00000 -1.41849 0.00000
26 -1.40121 0.00000 -1.26022 0.00000
27 -0.61100 0.00000 -0.56526 0.00000
28 -0.55454 0.00000 -0.43619 0.00000
29 -0.29650 0.00000 -0.21155 0.00000
30 0.11156 0.00000 0.17332 0.00000
31 0.21320 0.00000 0.33540 0.00000
32 0.35602 0.00000 0.42691 0.00000
33 0.67193 0.00000 0.71794 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.203, 3.051): 6.082 -5.567
1 ( 2.295, 3.064, 3.758): 4.884 -4.640
2 ( 4.922, 5.548, 3.325): 4.854 -4.631
3 ( 4.878, 3.188, 4.842): 3.498 -2.951
4 ( 5.159, 3.745, 4.923): 5.101 -4.903
5 ( 5.102, 4.595, 4.046): 5.224 -5.053
6 ( 4.073, 4.692, 3.482): 5.155 -5.026
7 ( 3.334, 2.914, 4.335): 5.203 -5.024
8 ( 2.942, 4.936, 3.041): 6.160 -5.867
9 ( 3.440, 2.073, 5.207): 4.927 -4.603
10 ( 6.070, 4.545, 4.758): 4.946 -4.608
11 ( 5.355, 2.796, 5.632): 4.916 -4.602
12 ( 2.739, 5.647, 2.678): 6.060 -5.652
13 ( 3.203, 3.851, 3.630): 5.148 -5.013
14 ( 4.304, 2.938, 5.074): 5.118 -4.918
15 ( 2.491, 5.004, 2.578): 6.126 -5.613
16 ( 4.527, 4.787, 3.962): 3.437 -2.936
17 ( 3.143, 3.477, 4.228): 3.478 -2.976
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.256, 5.096, 2.757): 6.251 -5.756
1 ( 4.918, 5.563, 3.334): 4.863 -4.641
2 ( 2.279, 3.069, 3.768): 4.902 -4.661
3 ( 5.202, 3.723, 4.868): 5.141 -4.942
4 ( 4.301, 2.906, 5.042): 5.158 -4.963
5 ( 3.253, 3.043, 4.521): 5.131 -4.943
6 ( 3.182, 3.889, 3.680): 5.194 -5.065
7 ( 4.054, 4.727, 3.515): 5.190 -5.060
8 ( 2.942, 4.835, 2.821): 5.734 -5.337
9 ( 6.065, 4.545, 4.761): 4.940 -4.598
10 ( 4.902, 4.758, 4.368): 4.377 -4.071
11 ( 5.374, 2.772, 5.620): 4.930 -4.621
12 ( 2.736, 5.648, 2.660): 6.080 -5.686
13 ( 3.438, 2.083, 5.214): 4.919 -4.594
14 ( 5.181, 4.395, 3.907): 4.302 -3.976
15 ( 2.775, 5.062, 3.270): 5.305 -4.801
16 ( 3.620, 2.867, 4.376): 3.435 -2.945
--------------------------------------------------
Total SIC energy : 10.93081
Stabilizing potential: 0.00000
Center of Charge: [ 4.13663466 4.28587364 4.03274127]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204911 electrons
Local Magnetic Moments:
0 -0.0979214806386
1 0.37809160564
2 -0.0644539353969
3 0.128162379445
4 0.119450007701
5 0.192090796165
6 0.00199353202183
7 -0.0108647782964
8 0.000966011443739
9 -0.0043762653907
10 -0.00578176439579
11 -0.00192998531436
12 0.364573877017
Forces in eV/Ang:
0 C 0.01936 0.00446 -0.00939
1 C 0.01101 0.00502 0.00014
2 C -0.00937 0.05047 -0.00744
3 C -0.00895 0.01326 -0.01605
4 C 0.01654 -0.01332 0.01808
5 C -0.02282 0.00971 0.00232
6 H 0.00600 0.02112 -0.00071
7 H -0.00828 -0.00569 0.00103
8 H -0.03109 -0.02427 0.02360
9 H 0.01040 0.02106 -0.01471
10 H 0.02825 0.00606 0.00298
11 H 0.02639 0.02898 0.01805
12 O -0.04224 0.00822 0.04227
Positions:
0 C 3.6820 2.6416 4.8780
1 C 4.9590 3.1266 5.1671
2 C 5.4465 4.3041 4.5724
3 C 4.7103 4.9702 3.6616
4 C 3.4141 4.4885 3.4328
5 C 2.9192 3.2809 3.9642
6 H 3.3142 1.7715 5.3812
7 H 5.5831 2.5937 5.8599
8 H 6.4043 4.6779 4.8564
9 H 5.0503 5.8671 3.1753
10 H 1.9402 2.9544 3.6719
11 H 2.8738 6.0489 2.5215
12 O 2.5478 5.1891 2.8141
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:17:26 -1.45 -63.107470 0 11 +1.0000
iter: 2 21:17:37 -2.77 -2.53 -63.122128 0 3 +1.0000
iter: 3 21:17:47 -3.62 -2.48 -63.124154 0 4 +1.0000
iter: 4 21:18:19 -2.60 -2.41 -63.116382 0 6 +1.0000
iter: 5 21:18:30 -3.35 -3.22 -63.118582 0 3 +1.0000
iter: 6 21:18:41 -3.72 -3.16 -63.119079 0 4 +1.0000
iter: 7 21:18:52 -4.15 -2.93 -63.118949 0 4 +1.0000
iter: 8 21:19:13 -4.46 -3.09 -63.118862 0 4 +1.0000
iter: 9 21:19:29 -5.03 -3.26 -63.118803 0 2 +1.0000
iter: 10 21:19:40 -4.52 -3.24 -63.118796 0 4 +1.0000
iter: 11 21:19:57 -4.55 -3.48 -63.118874 0 4 +1.0000
iter: 12 21:20:07 -4.33 -3.28 -63.118691 0 4 +1.0000
iter: 13 21:20:18 -4.72 -3.79 -63.118715 0 3 +1.0000
iter: 14 21:20:49 -4.96 -3.86 -63.118757 0 3 +1.0000
iter: 15 21:20:59 -5.24 -3.63 -63.118797 0 3 +1.0000
iter: 16 21:21:21 -5.60 -3.55 -63.118813 0 3 +1.0000
iter: 17 21:21:31 -6.12 -3.63 -63.118839 0 2 +1.0000
iter: 18 21:21:35 -6.48 -3.68 -63.118724 0 2 +1.0000
iter: 19 21:21:39 -5.22 -3.65 -63.118847 0 3 +1.0000
iter: 20 21:21:43 -5.60 -3.89 -63.118758 0 2 +1.0000
iter: 21 21:21:53 -5.91 -3.96 -63.118755 0 3 +1.0000
iter: 22 21:21:57 -6.27 -4.00 -63.118859 0 1 +1.0000
iter: 23 21:22:00 -6.24 -4.01 -63.118752 0 3 +1.0000
iter: 24 21:22:04 -6.11 -4.23 -63.118735 0 3 +1.0000
iter: 25 21:22:08 -6.39 -4.38 -63.118822 0 2 +1.0000
iter: 26 21:22:18 -6.61 -4.43 -63.118753 0 1 +1.0000
iter: 27 21:22:29 -6.69 -4.46 -63.118803 0 2 +1.0000
iter: 28 21:22:39 -7.18 -4.54 -63.118872 0 1 +1.0000
iter: 29 21:22:43 -6.29 -4.56 -63.118727 0 2 +1.0000
iter: 30 21:22:47 -6.91 -4.42 -63.118990 0 1 +1.0000
iter: 31 21:22:51 -6.87 -4.42 -63.118645 0 1 +1.0000
iter: 32 21:22:55 -7.11 -4.31 -63.118772 0 1 +1.0000
iter: 33 21:22:58 -6.55 -4.37 -63.118797 0 2 +1.0000
iter: 34 21:23:02 -7.13 -4.63 -63.118728 0 1 +1.0000
iter: 35 21:23:06 -7.38 -4.69 -63.118740 0 1 +1.0000
iter: 36 21:23:10 -7.82 -4.69 -63.118775 0 1 +1.0000
------------------------------------
Converged After 36 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.390503
Potential: -83.867673
External: +0.000000
XC: -60.040748
Entropy (-ST): -0.000000
Local: +1.399143
-------------------------
Free Energy: -63.118775
Zero Kelvin: -63.118775
Fermi Level: -11.90369
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.91923 1.00000 -37.34539 1.00000
1 -30.79873 1.00000 -30.54121 1.00000
2 -28.04297 1.00000 -27.80887 1.00000
3 -27.65060 1.00000 -27.37276 1.00000
4 -25.11897 1.00000 -24.90730 1.00000
5 -24.07138 1.00000 -23.86047 1.00000
6 -22.61168 1.00000 -22.44156 1.00000
7 -21.02017 1.00000 -20.80321 1.00000
8 -20.56510 1.00000 -20.41887 1.00000
9 -19.67483 1.00000 -19.07739 1.00000
10 -19.09962 1.00000 -19.01786 1.00000
11 -19.01167 1.00000 -18.91345 1.00000
12 -18.28734 1.00000 -18.19861 1.00000
13 -17.33538 1.00000 -17.10883 1.00000
14 -16.62120 1.00000 -16.58068 1.00000
15 -16.23854 1.00000 -15.93214 1.00000
16 -13.67440 1.00000 -13.92659 1.00000
17 -13.11627 1.00000 -10.69111 0.00000
18 -6.90196 0.00000 -6.44749 0.00000
19 -6.66740 0.00000 -6.26844 0.00000
20 -3.80119 0.00000 -3.71912 0.00000
21 -3.32180 0.00000 -3.10125 0.00000
22 -2.88398 0.00000 -2.74590 0.00000
23 -2.42183 0.00000 -2.21812 0.00000
24 -1.63205 0.00000 -1.57253 0.00000
25 -1.59970 0.00000 -1.41890 0.00000
26 -1.39998 0.00000 -1.25919 0.00000
27 -0.60941 0.00000 -0.56393 0.00000
28 -0.55334 0.00000 -0.43465 0.00000
29 -0.29349 0.00000 -0.20893 0.00000
30 0.11303 0.00000 0.17495 0.00000
31 0.21505 0.00000 0.33682 0.00000
32 0.35351 0.00000 0.42490 0.00000
33 0.67265 0.00000 0.71926 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.205, 3.052): 6.082 -5.568
1 ( 2.295, 3.067, 3.758): 4.885 -4.641
2 ( 4.923, 5.548, 3.325): 4.854 -4.630
3 ( 4.877, 3.185, 4.841): 3.499 -2.953
4 ( 5.159, 3.746, 4.923): 5.101 -4.903
5 ( 5.102, 4.595, 4.046): 5.225 -5.054
6 ( 4.073, 4.693, 3.482): 5.156 -5.027
7 ( 3.333, 2.916, 4.335): 5.204 -5.025
8 ( 2.942, 4.937, 3.042): 6.160 -5.867
9 ( 3.442, 2.074, 5.207): 4.928 -4.604
10 ( 6.069, 4.546, 4.758): 4.947 -4.609
11 ( 5.354, 2.795, 5.631): 4.917 -4.603
12 ( 2.740, 5.649, 2.680): 6.061 -5.653
13 ( 3.203, 3.853, 3.630): 5.148 -5.013
14 ( 4.304, 2.939, 5.073): 5.119 -4.919
15 ( 2.492, 5.006, 2.578): 6.126 -5.612
16 ( 4.530, 4.786, 3.962): 3.436 -2.934
17 ( 3.142, 3.481, 4.226): 3.479 -2.977
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.256, 5.098, 2.757): 6.251 -5.755
1 ( 4.918, 5.564, 3.334): 4.863 -4.641
2 ( 2.279, 3.071, 3.769): 4.903 -4.662
3 ( 5.202, 3.724, 4.868): 5.141 -4.942
4 ( 4.301, 2.907, 5.042): 5.160 -4.964
5 ( 3.253, 3.044, 4.521): 5.132 -4.944
6 ( 3.182, 3.891, 3.681): 5.195 -5.066
7 ( 4.054, 4.727, 3.515): 5.190 -5.060
8 ( 2.942, 4.836, 2.821): 5.733 -5.336
9 ( 6.065, 4.546, 4.761): 4.941 -4.599
10 ( 4.902, 4.759, 4.367): 4.377 -4.070
11 ( 5.373, 2.772, 5.619): 4.931 -4.622
12 ( 2.736, 5.650, 2.662): 6.080 -5.686
13 ( 3.439, 2.084, 5.213): 4.920 -4.595
14 ( 5.181, 4.396, 3.906): 4.303 -3.977
15 ( 2.775, 5.064, 3.271): 5.307 -4.803
16 ( 3.621, 2.869, 4.377): 3.434 -2.943
--------------------------------------------------
Total SIC energy : 10.92770
Stabilizing potential: 0.00000
Center of Charge: [ 4.13644116 4.28746769 4.03342453]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204823 electrons
Local Magnetic Moments:
0 -0.0980232345411
1 0.37797864517
2 -0.0642518339744
3 0.127650405087
4 0.119470934479
5 0.192591152385
6 0.00199479457222
7 -0.0108372355218
8 0.000971979218319
9 -0.0043620496682
10 -0.00578513834652
11 -0.00193394492078
12 0.364535526061
Forces in eV/Ang:
0 C 0.01593 -0.00332 -0.00860
1 C -0.00330 0.02279 0.00243
2 C 0.00875 0.02899 -0.01766
3 C -0.01107 0.03548 -0.00243
4 C 0.02907 -0.01530 0.01226
5 C -0.01855 -0.00279 0.00213
6 H -0.00835 0.01134 0.00207
7 H 0.00624 -0.00734 0.00633
8 H -0.02314 -0.00983 0.02814
9 H 0.00938 0.00977 -0.01753
10 H 0.01320 0.00105 0.00309
11 H 0.02570 0.03384 0.00803
12 O -0.04938 0.01006 0.03663
Positions:
0 C 3.6823 2.6431 4.8776
1 C 4.9588 3.1276 5.1668
2 C 5.4462 4.3055 4.5729
3 C 4.7110 4.9707 3.6610
4 C 3.4142 4.4895 3.4328
5 C 2.9185 3.2826 3.9649
6 H 3.3168 1.7721 5.3802
7 H 5.5815 2.5937 5.8601
8 H 6.4037 4.6779 4.8577
9 H 5.0512 5.8682 3.1756
10 H 1.9401 2.9553 3.6733
11 H 2.8750 6.0513 2.5245
12 O 2.5479 5.1910 2.8147
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:23:28 -1.49 -63.108573 0 11 +1.0000
iter: 2 21:23:39 -2.79 -2.52 -63.122120 0 3 +1.0000
iter: 3 21:23:50 -3.67 -2.47 -63.123929 0 4 +1.0000
iter: 4 21:24:00 -2.64 -2.40 -63.116795 0 6 +1.0000
iter: 5 21:24:11 -3.37 -3.22 -63.118853 0 3 +1.0000
iter: 6 21:24:22 -3.67 -3.14 -63.119405 0 4 +1.0000
iter: 7 21:24:33 -4.04 -2.87 -63.119146 0 4 +1.0000
iter: 8 21:24:43 -4.41 -3.07 -63.119058 0 4 +1.0000
iter: 9 21:24:54 -5.03 -3.25 -63.119142 0 3 +1.0000
iter: 10 21:25:05 -4.47 -3.21 -63.118998 0 4 +1.0000
iter: 11 21:25:16 -4.36 -3.51 -63.119027 0 4 +1.0000
iter: 12 21:25:26 -4.42 -3.34 -63.118999 0 4 +1.0000
iter: 13 21:25:37 -4.78 -3.58 -63.118999 0 3 +1.0000
iter: 14 21:25:48 -5.10 -3.92 -63.119024 0 3 +1.0000
iter: 15 21:25:59 -5.33 -3.75 -63.119024 0 3 +1.0000
iter: 16 21:26:30 -5.51 -3.65 -63.119023 0 3 +1.0000
iter: 17 21:26:34 -6.21 -3.73 -63.119021 0 2 +1.0000
iter: 18 21:26:38 -6.62 -3.77 -63.119020 0 2 +1.0000
iter: 19 21:26:41 -5.37 -3.76 -63.119028 0 3 +1.0000
iter: 20 21:26:51 -5.73 -3.64 -63.119042 0 3 +1.0000
iter: 21 21:26:55 -5.15 -3.59 -63.119004 0 3 +1.0000
iter: 22 21:27:06 -5.08 -3.77 -63.118997 0 3 +1.0000
iter: 23 21:27:17 -5.46 -4.02 -63.119000 0 3 +1.0000
iter: 24 21:27:20 -5.99 -4.15 -63.118993 0 2 +1.0000
iter: 25 21:27:24 -6.79 -4.19 -63.118951 0 1 +1.0000
iter: 26 21:27:28 -6.17 -4.23 -63.118988 0 2 +1.0000
iter: 27 21:27:32 -6.34 -4.23 -63.118968 0 2 +1.0000
iter: 28 21:27:43 -6.50 -4.25 -63.119010 0 2 +1.0000
iter: 29 21:27:46 -6.47 -4.52 -63.119014 0 2 +1.0000
iter: 30 21:27:57 -6.94 -4.78 -63.119022 0 1 +1.0000
iter: 31 21:28:01 -7.61 -4.76 -63.119016 0 1 +1.0000
------------------------------------
Converged After 31 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.490161
Potential: -83.944880
External: +0.000000
XC: -60.063358
Entropy (-ST): -0.000000
Local: +1.399061
-------------------------
Free Energy: -63.119016
Zero Kelvin: -63.119016
Fermi Level: -11.90463
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.91768 1.00000 -37.34356 1.00000
1 -30.80114 1.00000 -30.54399 1.00000
2 -28.04498 1.00000 -27.81104 1.00000
3 -27.65114 1.00000 -27.37330 1.00000
4 -25.11699 1.00000 -24.90575 1.00000
5 -24.07369 1.00000 -23.86282 1.00000
6 -22.61079 1.00000 -22.44100 1.00000
7 -21.02236 1.00000 -20.80526 1.00000
8 -20.56711 1.00000 -20.42089 1.00000
9 -19.67469 1.00000 -19.07904 1.00000
10 -19.10087 1.00000 -19.01928 1.00000
11 -19.01652 1.00000 -18.91605 1.00000
12 -18.28853 1.00000 -18.20018 1.00000
13 -17.33693 1.00000 -17.11099 1.00000
14 -16.62207 1.00000 -16.58182 1.00000
15 -16.24095 1.00000 -15.93307 1.00000
16 -13.67623 1.00000 -13.92716 1.00000
17 -13.11752 1.00000 -10.69174 0.00000
18 -6.90263 0.00000 -6.44737 0.00000
19 -6.66709 0.00000 -6.26896 0.00000
20 -3.80051 0.00000 -3.71829 0.00000
21 -3.32144 0.00000 -3.10099 0.00000
22 -2.88362 0.00000 -2.74568 0.00000
23 -2.42192 0.00000 -2.21787 0.00000
24 -1.63140 0.00000 -1.57164 0.00000
25 -1.60040 0.00000 -1.41966 0.00000
26 -1.40046 0.00000 -1.26003 0.00000
27 -0.60747 0.00000 -0.56220 0.00000
28 -0.55296 0.00000 -0.43392 0.00000
29 -0.29149 0.00000 -0.20717 0.00000
30 0.11400 0.00000 0.17600 0.00000
31 0.21553 0.00000 0.33754 0.00000
32 0.35119 0.00000 0.42254 0.00000
33 0.67289 0.00000 0.71984 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.206, 3.053): 6.083 -5.569
1 ( 2.294, 3.068, 3.760): 4.886 -4.642
2 ( 4.923, 5.549, 3.325): 4.853 -4.630
3 ( 4.875, 3.185, 4.841): 3.500 -2.954
4 ( 5.159, 3.747, 4.923): 5.102 -4.903
5 ( 5.102, 4.596, 4.046): 5.225 -5.054
6 ( 4.073, 4.694, 3.482): 5.156 -5.026
7 ( 3.332, 2.918, 4.336): 5.205 -5.026
8 ( 2.942, 4.938, 3.042): 6.160 -5.867
9 ( 3.443, 2.075, 5.206): 4.928 -4.605
10 ( 6.069, 4.546, 4.759): 4.948 -4.610
11 ( 5.353, 2.796, 5.631): 4.917 -4.603
12 ( 2.740, 5.651, 2.681): 6.061 -5.653
13 ( 3.203, 3.854, 3.630): 5.148 -5.013
14 ( 4.304, 2.941, 5.073): 5.120 -4.920
15 ( 2.492, 5.008, 2.579): 6.125 -5.611
16 ( 4.532, 4.787, 3.962): 3.435 -2.933
17 ( 3.141, 3.484, 4.226): 3.479 -2.978
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.256, 5.100, 2.758): 6.251 -5.755
1 ( 4.919, 5.565, 3.334): 4.863 -4.640
2 ( 2.278, 3.072, 3.770): 4.903 -4.663
3 ( 5.202, 3.725, 4.869): 5.142 -4.943
4 ( 4.301, 2.908, 5.041): 5.161 -4.966
5 ( 3.253, 3.045, 4.521): 5.134 -4.946
6 ( 3.181, 3.892, 3.681): 5.195 -5.066
7 ( 4.054, 4.728, 3.514): 5.190 -5.059
8 ( 2.942, 4.838, 2.821): 5.732 -5.335
9 ( 6.065, 4.546, 4.762): 4.942 -4.601
10 ( 4.902, 4.760, 4.367): 4.377 -4.071
11 ( 5.372, 2.772, 5.619): 4.931 -4.622
12 ( 2.737, 5.652, 2.664): 6.080 -5.686
13 ( 3.441, 2.085, 5.212): 4.921 -4.596
14 ( 5.181, 4.397, 3.906): 4.303 -3.978
15 ( 2.775, 5.065, 3.271): 5.307 -4.804
16 ( 3.621, 2.871, 4.378): 3.433 -2.942
--------------------------------------------------
Total SIC energy : 10.92642
Stabilizing potential: 0.00000
Center of Charge: [ 4.1368906 4.28882187 4.03451681]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204715 electrons
Local Magnetic Moments:
0 -0.0980857838094
1 0.377688866089
2 -0.0640582067696
3 0.127328671038
4 0.119498530185
5 0.192940859753
6 0.00199987247093
7 -0.0108187720641
8 0.000975485914252
9 -0.00435904346875
10 -0.00578908288424
11 -0.0019335683382
12 0.364612171885
Forces in eV/Ang:
0 C 0.01084 -0.01837 -0.00379
1 C 0.00122 0.02545 0.00973
2 C 0.00594 0.01094 -0.02568
3 C -0.01951 0.04201 0.00604
4 C 0.02354 -0.00758 0.01109
5 C -0.00660 -0.00384 -0.00309
6 H -0.02152 0.00411 0.00413
7 H 0.01496 -0.00391 0.00549
8 H -0.00457 0.00462 0.02994
9 H 0.00612 0.00422 -0.02042
10 H 0.00015 0.00165 -0.00221
11 H 0.01670 0.02359 0.00183
12 O -0.03501 0.01026 0.03758
Positions:
0 C 3.6824 2.6437 4.8772
1 C 4.9586 3.1283 5.1668
2 C 5.4460 4.3061 4.5731
3 C 4.7111 4.9715 3.6611
4 C 3.4142 4.4900 3.4329
5 C 2.9180 3.2832 3.9651
6 H 3.3177 1.7724 5.3794
7 H 5.5811 2.5938 5.8596
8 H 6.4033 4.6779 4.8585
9 H 5.0518 5.8685 3.1751
10 H 1.9395 2.9555 3.6741
11 H 2.8761 6.0526 2.5256
12 O 2.5479 5.1922 2.8151
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:28:19 -1.93 -63.115428 0 10 +1.0000
iter: 2 21:28:30 -3.26 -2.76 -63.120310 0 3 +1.0000
iter: 3 21:28:40 -4.10 -2.71 -63.120961 0 4 +1.0000
iter: 4 21:28:57 -3.05 -2.63 -63.118332 0 5 +1.0000
iter: 5 21:29:08 -3.77 -3.48 -63.119108 0 3 +1.0000
iter: 6 21:29:24 -4.08 -3.36 -63.119319 0 4 +1.0000
iter: 7 21:29:35 -4.45 -3.10 -63.119192 0 4 +1.0000
iter: 8 21:29:46 -4.83 -3.30 -63.119155 0 4 +1.0000
iter: 9 21:29:57 -5.46 -3.49 -63.119254 0 2 +1.0000
iter: 10 21:30:07 -5.04 -3.48 -63.119112 0 3 +1.0000
iter: 11 21:30:17 -4.86 -3.75 -63.119122 0 3 +1.0000
iter: 12 21:30:28 -5.06 -3.76 -63.119207 0 3 +1.0000
iter: 13 21:30:39 -5.66 -4.29 -63.119124 0 2 +1.0000
iter: 14 21:30:49 -5.55 -4.20 -63.119187 0 3 +1.0000
iter: 15 21:30:53 -5.99 -3.99 -63.119167 0 1 +1.0000
iter: 16 21:31:03 -6.37 -3.92 -63.119090 0 2 +1.0000
iter: 17 21:31:07 -7.16 -4.02 -63.119133 0 1 +1.0000
iter: 18 21:31:18 -7.02 -4.03 -63.119164 0 2 +1.0000
iter: 19 21:31:22 -6.87 -4.01 -63.119146 0 2 +1.0000
iter: 20 21:31:25 -6.04 -4.03 -63.119131 0 3 +1.0000
iter: 21 21:31:29 -6.53 -4.22 -63.119132 0 2 +1.0000
iter: 22 21:31:33 -5.94 -4.31 -63.119184 0 3 +1.0000
iter: 23 21:31:37 -6.73 -4.08 -63.119137 0 2 +1.0000
iter: 24 21:31:41 -6.48 -4.09 -63.119076 0 2 +1.0000
iter: 25 21:31:44 -6.47 -4.09 -63.119224 0 2 +1.0000
iter: 26 21:31:48 -5.82 -3.99 -63.119127 0 3 +1.0000
iter: 27 21:31:52 -6.54 -4.24 -63.119195 0 2 +1.0000
iter: 28 21:31:56 -6.24 -4.15 -63.119059 0 2 +1.0000
iter: 29 21:32:00 -6.53 -4.29 -63.119198 0 2 +1.0000
iter: 30 21:32:10 -6.82 -4.34 -63.119143 0 1 +1.0000
iter: 31 21:32:13 -6.53 -4.34 -63.119103 0 2 +1.0000
iter: 32 21:32:17 -5.93 -4.38 -63.119159 0 3 +1.0000
iter: 33 21:32:21 -6.32 -4.19 -63.119053 0 1 +1.0000
iter: 34 21:32:25 -6.62 -4.12 -63.119149 0 2 +1.0000
iter: 35 21:32:29 -6.68 -4.09 -63.119144 0 2 +1.0000
iter: 36 21:32:39 -6.74 -4.05 -63.119195 0 2 +1.0000
iter: 37 21:32:42 -6.39 -4.09 -63.119230 0 2 +1.0000
iter: 38 21:32:46 -5.82 -4.00 -63.119127 0 3 +1.0000
iter: 39 21:32:50 -5.96 -4.26 -63.119151 0 2 +1.0000
iter: 40 21:32:54 -6.26 -4.35 -63.119223 0 2 +1.0000
iter: 41 21:32:58 -6.76 -4.37 -63.119193 0 2 +1.0000
iter: 42 21:33:01 -7.09 -4.31 -63.119232 0 1 +1.0000
iter: 43 21:33:05 -6.69 -4.27 -63.119084 0 2 +1.0000
iter: 44 21:33:09 -7.03 -4.37 -63.119030 0 1 +1.0000
iter: 45 21:33:19 -6.59 -4.41 -63.119210 0 2 +1.0000
iter: 46 21:33:23 -6.47 -4.36 -63.119044 0 2 +1.0000
iter: 47 21:33:27 -6.97 -4.51 -63.119191 0 2 +1.0000
iter: 48 21:33:30 -7.61 -4.75 -63.119212 0 1 +1.0000
------------------------------------
Converged After 48 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.482133
Potential: -83.938528
External: +0.000000
XC: -60.061820
Entropy (-ST): -0.000000
Local: +1.399003
-------------------------
Free Energy: -63.119212
Zero Kelvin: -63.119212
Fermi Level: -11.90505
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.91365 1.00000 -37.33932 1.00000
1 -30.80183 1.00000 -30.54491 1.00000
2 -28.04632 1.00000 -27.81258 1.00000
3 -27.65014 1.00000 -27.37217 1.00000
4 -25.11460 1.00000 -24.90367 1.00000
5 -24.07375 1.00000 -23.86278 1.00000
6 -22.60992 1.00000 -22.44027 1.00000
7 -21.02400 1.00000 -20.80690 1.00000
8 -20.56730 1.00000 -20.42098 1.00000
9 -19.67248 1.00000 -19.07768 1.00000
10 -19.10228 1.00000 -19.02068 1.00000
11 -19.01868 1.00000 -18.91742 1.00000
12 -18.28931 1.00000 -18.20098 1.00000
13 -17.33842 1.00000 -17.11263 1.00000
14 -16.62309 1.00000 -16.58287 1.00000
15 -16.24164 1.00000 -15.93317 1.00000
16 -13.67796 1.00000 -13.92806 1.00000
17 -13.11804 1.00000 -10.69206 0.00000
18 -6.90403 0.00000 -6.44765 0.00000
19 -6.66757 0.00000 -6.27064 0.00000
20 -3.80118 0.00000 -3.71885 0.00000
21 -3.32157 0.00000 -3.10121 0.00000
22 -2.88510 0.00000 -2.74700 0.00000
23 -2.42220 0.00000 -2.21807 0.00000
24 -1.63164 0.00000 -1.57154 0.00000
25 -1.60065 0.00000 -1.42026 0.00000
26 -1.40149 0.00000 -1.26119 0.00000
27 -0.60728 0.00000 -0.56207 0.00000
28 -0.55313 0.00000 -0.43405 0.00000
29 -0.29096 0.00000 -0.20669 0.00000
30 0.11358 0.00000 0.17559 0.00000
31 0.21498 0.00000 0.33733 0.00000
32 0.35025 0.00000 0.42125 0.00000
33 0.67234 0.00000 0.71923 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.208, 3.053): 6.083 -5.569
1 ( 2.294, 3.069, 3.760): 4.886 -4.642
2 ( 4.924, 5.549, 3.324): 4.853 -4.629
3 ( 4.874, 3.185, 4.841): 3.500 -2.954
4 ( 5.159, 3.747, 4.923): 5.102 -4.904
5 ( 5.102, 4.597, 4.046): 5.225 -5.054
6 ( 4.073, 4.695, 3.482): 5.155 -5.026
7 ( 3.332, 2.918, 4.336): 5.206 -5.027
8 ( 2.942, 4.939, 3.042): 6.159 -5.866
9 ( 3.444, 2.075, 5.205): 4.929 -4.606
10 ( 6.069, 4.547, 4.759): 4.949 -4.611
11 ( 5.353, 2.796, 5.631): 4.917 -4.604
12 ( 2.741, 5.652, 2.682): 6.060 -5.652
13 ( 3.203, 3.854, 3.630): 5.147 -5.012
14 ( 4.304, 2.941, 5.073): 5.120 -4.920
15 ( 2.492, 5.009, 2.579): 6.125 -5.611
16 ( 4.532, 4.788, 3.963): 3.436 -2.934
17 ( 3.141, 3.486, 4.226): 3.479 -2.977
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.256, 5.102, 2.758): 6.250 -5.754
1 ( 4.919, 5.565, 3.334): 4.863 -4.640
2 ( 2.278, 3.073, 3.770): 4.903 -4.663
3 ( 5.201, 3.726, 4.869): 5.142 -4.943
4 ( 4.301, 2.909, 5.041): 5.161 -4.966
5 ( 3.253, 3.045, 4.521): 5.134 -4.946
6 ( 3.181, 3.893, 3.682): 5.195 -5.066
7 ( 4.054, 4.728, 3.514): 5.189 -5.059
8 ( 2.942, 4.839, 2.821): 5.731 -5.334
9 ( 6.064, 4.547, 4.763): 4.942 -4.601
10 ( 4.902, 4.761, 4.367): 4.378 -4.072
11 ( 5.372, 2.773, 5.619): 4.932 -4.623
12 ( 2.737, 5.653, 2.665): 6.079 -5.685
13 ( 3.441, 2.085, 5.212): 4.921 -4.597
14 ( 5.182, 4.397, 3.907): 4.303 -3.977
15 ( 2.775, 5.066, 3.272): 5.307 -4.804
16 ( 3.621, 2.872, 4.378): 3.432 -2.941
--------------------------------------------------
Total SIC energy : 10.92658
Stabilizing potential: 0.00000
Center of Charge: [ 4.13726645 4.28878316 4.03488816]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204738 electrons
Local Magnetic Moments:
0 -0.0980467385465
1 0.377608503493
2 -0.0640924440208
3 0.127389943252
4 0.119570849696
5 0.192876190484
6 0.00199865970473
7 -0.0108195454702
8 0.000977377501973
9 -0.00435985440209
10 -0.00579197594806
11 -0.00193958176897
12 0.364628616025
Forces in eV/Ang:
0 C 0.01489 -0.01609 -0.00263
1 C -0.00248 0.02217 0.00366
2 C 0.00579 0.00813 -0.01950
3 C -0.02160 0.04073 0.00074
4 C 0.00934 0.00539 0.01013
5 C 0.00029 0.00277 -0.00483
6 H -0.02743 -0.00489 0.00862
7 H 0.01855 -0.00427 0.00990
8 H 0.00395 0.01079 0.02838
9 H 0.00201 0.00143 -0.01777
10 H 0.00057 0.00408 -0.00449
11 H 0.00780 0.01190 0.00280
12 O -0.01575 0.02194 0.04419
Positions:
0 C 3.6832 2.6465 4.8721
1 C 4.9573 3.1324 5.1658
2 C 5.4451 4.3115 4.5752
3 C 4.7127 4.9776 3.6627
4 C 3.4145 4.4963 3.4353
5 C 2.9137 3.2911 3.9677
6 H 3.3245 1.7713 5.3688
7 H 5.5793 2.5946 5.8551
8 H 6.4015 4.6795 4.8644
9 H 5.0574 5.8720 3.1729
10 H 1.9330 2.9650 3.6806
11 H 2.8860 6.0639 2.5345
12 O 2.5491 5.2042 2.8193
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:33:55 +0.05 -62.788042 0 13 +1.0000
iter: 2 21:34:06 -1.27 -1.78 -63.230359 0 4 +1.0000
iter: 3 21:34:17 -2.11 -1.73 -63.294339 0 5 +1.0000
iter: 4 21:34:28 -1.07 -1.65 -63.039390 0 8 +1.0000
iter: 5 21:34:39 -1.80 -2.49 -63.112516 0 5 +1.0000
iter: 6 21:34:50 -2.14 -2.40 -63.130306 0 5 +1.0000
iter: 7 21:35:01 -2.57 -2.16 -63.123868 0 5 +1.0000
iter: 8 21:35:11 -2.85 -2.33 -63.119731 0 6 +1.0000
iter: 9 21:35:22 -3.42 -2.59 -63.120660 0 4 +1.0000
iter: 10 21:35:33 -3.32 -2.64 -63.119073 0 5 +1.0000
iter: 11 21:35:44 -3.29 -2.82 -63.118369 0 5 +1.0000
iter: 12 21:35:55 -3.43 -3.15 -63.118623 0 5 +1.0000
iter: 13 21:36:05 -3.80 -3.14 -63.119022 0 4 +1.0000
iter: 14 21:36:16 -4.27 -3.04 -63.119092 0 4 +1.0000
iter: 15 21:36:44 -4.75 -3.13 -63.118993 0 1 +1.0000
iter: 16 21:37:33 -4.33 -3.11 -63.119164 0 4 +1.0000
iter: 17 21:37:51 -4.82 -3.07 -63.119182 0 4 +1.0000
iter: 18 21:38:09 -4.75 -3.07 -63.119256 0 4 +1.0000
iter: 19 21:38:37 -4.84 -3.03 -63.119170 0 4 +1.0000
iter: 20 21:38:48 -4.18 -3.07 -63.118901 0 5 +1.0000
iter: 21 21:38:58 -4.74 -3.19 -63.118977 0 4 +1.0000
iter: 22 21:39:09 -4.19 -3.29 -63.118834 0 4 +1.0000
iter: 23 21:39:20 -4.54 -3.34 -63.118861 0 3 +1.0000
iter: 24 21:39:30 -4.16 -3.40 -63.119004 0 4 +1.0000
iter: 25 21:39:41 -4.32 -3.38 -63.118852 0 4 +1.0000
iter: 26 21:39:52 -4.33 -3.52 -63.118832 0 4 +1.0000
iter: 27 21:40:03 -4.78 -3.64 -63.118920 0 3 +1.0000
iter: 28 21:40:13 -5.02 -3.67 -63.118917 0 4 +1.0000
iter: 29 21:40:48 -5.48 -3.93 -63.118911 0 3 +1.0000
iter: 30 21:40:59 -5.78 -3.91 -63.118882 0 3 +1.0000
iter: 31 21:41:10 -5.98 -3.89 -63.118905 0 3 +1.0000
iter: 32 21:41:13 -5.59 -4.01 -63.118879 0 3 +1.0000
iter: 33 21:41:24 -5.58 -3.96 -63.118943 0 3 +1.0000
iter: 34 21:41:35 -5.90 -4.25 -63.118987 0 2 +1.0000
iter: 35 21:41:39 -6.34 -4.37 -63.118845 0 2 +1.0000
iter: 36 21:41:42 -7.03 -4.62 -63.118948 0 1 +1.0000
iter: 37 21:41:52 -6.21 -4.58 -63.118842 0 2 +1.0000
iter: 38 21:41:56 -6.71 -4.48 -63.118954 0 2 +1.0000
iter: 39 21:42:00 -7.28 -4.62 -63.118942 0 1 +1.0000
iter: 40 21:42:04 -7.63 -4.65 -63.118901 0 1 +1.0000
------------------------------------
Converged After 40 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.426444
Potential: -83.901191
External: +0.000000
XC: -60.043884
Entropy (-ST): -0.000000
Local: +1.399730
-------------------------
Free Energy: -63.118901
Zero Kelvin: -63.118901
Fermi Level: -11.90714
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.89011 1.00000 -37.31552 1.00000
1 -30.80309 1.00000 -30.54811 1.00000
2 -28.05124 1.00000 -27.81938 1.00000
3 -27.64314 1.00000 -27.36473 1.00000
4 -25.09831 1.00000 -24.88974 1.00000
5 -24.07253 1.00000 -23.86102 1.00000
6 -22.60175 1.00000 -22.43314 1.00000
7 -21.02971 1.00000 -20.81303 1.00000
8 -20.56630 1.00000 -20.41987 1.00000
9 -19.65855 1.00000 -19.06802 1.00000
10 -19.10859 1.00000 -19.02774 1.00000
11 -19.02794 1.00000 -18.92145 1.00000
12 -18.29203 1.00000 -18.20375 1.00000
13 -17.34353 1.00000 -17.12007 1.00000
14 -16.62833 1.00000 -16.58817 1.00000
15 -16.24452 1.00000 -15.93089 1.00000
16 -13.68674 1.00000 -13.92887 1.00000
17 -13.12081 1.00000 -10.69346 0.00000
18 -6.90918 0.00000 -6.44886 0.00000
19 -6.67041 0.00000 -6.27771 0.00000
20 -3.79801 0.00000 -3.71516 0.00000
21 -3.31760 0.00000 -3.09758 0.00000
22 -2.89351 0.00000 -2.75434 0.00000
23 -2.42628 0.00000 -2.22167 0.00000
24 -1.63214 0.00000 -1.56959 0.00000
25 -1.60126 0.00000 -1.42282 0.00000
26 -1.40608 0.00000 -1.26706 0.00000
27 -0.60473 0.00000 -0.55997 0.00000
28 -0.55220 0.00000 -0.43308 0.00000
29 -0.28720 0.00000 -0.20306 0.00000
30 0.10831 0.00000 0.17075 0.00000
31 0.21436 0.00000 0.33795 0.00000
32 0.34511 0.00000 0.41486 0.00000
33 0.67368 0.00000 0.71708 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.220, 3.057): 6.086 -5.573
1 ( 2.288, 3.078, 3.765): 4.885 -4.640
2 ( 4.927, 5.553, 3.324): 4.851 -4.626
3 ( 4.868, 3.186, 4.841): 3.499 -2.953
4 ( 5.158, 3.752, 4.922): 5.103 -4.906
5 ( 5.104, 4.602, 4.046): 5.224 -5.052
6 ( 4.075, 4.700, 3.483): 5.152 -5.022
7 ( 3.329, 2.925, 4.336): 5.208 -5.030
8 ( 2.942, 4.948, 3.046): 6.155 -5.862
9 ( 3.448, 2.075, 5.197): 4.932 -4.611
10 ( 6.068, 4.550, 4.764): 4.951 -4.613
11 ( 5.352, 2.798, 5.628): 4.919 -4.607
12 ( 2.745, 5.664, 2.688): 6.059 -5.650
13 ( 3.201, 3.861, 3.632): 5.145 -5.010
14 ( 4.303, 2.946, 5.070): 5.121 -4.921
15 ( 2.494, 5.023, 2.583): 6.122 -5.607
16 ( 4.536, 4.796, 3.971): 3.439 -2.938
17 ( 3.138, 3.497, 4.222): 3.479 -2.976
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.258, 5.115, 2.762): 6.249 -5.752
1 ( 4.923, 5.569, 3.333): 4.861 -4.637
2 ( 2.272, 3.082, 3.775): 4.902 -4.661
3 ( 5.200, 3.731, 4.870): 5.142 -4.943
4 ( 4.301, 2.912, 5.036): 5.163 -4.969
5 ( 3.252, 3.048, 4.518): 5.139 -4.952
6 ( 3.179, 3.900, 3.684): 5.194 -5.064
7 ( 4.055, 4.734, 3.517): 5.187 -5.056
8 ( 2.942, 4.849, 2.825): 5.724 -5.324
9 ( 6.063, 4.550, 4.767): 4.945 -4.604
10 ( 4.903, 4.767, 4.368): 4.385 -4.079
11 ( 5.371, 2.775, 5.616): 4.933 -4.626
12 ( 2.742, 5.665, 2.671): 6.077 -5.681
13 ( 3.445, 2.085, 5.203): 4.925 -4.601
14 ( 5.182, 4.402, 3.909): 4.299 -3.972
15 ( 2.776, 5.075, 3.276): 5.308 -4.806
16 ( 3.618, 2.880, 4.379): 3.425 -2.934
--------------------------------------------------
Total SIC energy : 10.92938
Stabilizing potential: 0.00000
Center of Charge: [ 4.14047813 4.29297697 4.03700182]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204872 electrons
Local Magnetic Moments:
0 -0.0979357980343
1 0.376874878684
2 -0.0642394484971
3 0.127259884219
4 0.119749732468
5 0.193081266217
6 0.001998277632
7 -0.0108223030031
8 0.000963629740811
9 -0.00435697492104
10 -0.00584069814735
11 -0.00194172120139
12 0.365209274844
Forces in eV/Ang:
0 C 0.01097 0.00583 0.00646
1 C -0.00717 0.00730 -0.03607
2 C 0.00653 -0.01820 0.00617
3 C -0.05038 0.02920 -0.01998
4 C -0.07544 0.07811 -0.01625
5 C 0.04616 0.00429 -0.03664
6 H -0.06436 -0.04515 0.03259
7 H 0.03939 -0.01134 0.03824
8 H 0.04659 0.04039 0.02473
9 H -0.02374 -0.01951 0.00167
10 H 0.03360 0.01540 -0.00716
11 H -0.03299 -0.04435 0.00099
12 O 0.09704 -0.00575 0.02956
Positions:
0 C 3.6828 2.6447 4.8755
1 C 4.9579 3.1306 5.1670
2 C 5.4457 4.3090 4.5745
3 C 4.7115 4.9747 3.6624
4 C 3.4144 4.4926 3.4339
5 C 2.9168 3.2860 3.9659
6 H 3.3198 1.7721 5.3760
7 H 5.5812 2.5952 5.8583
8 H 6.4029 4.6790 4.8613
9 H 5.0540 5.8697 3.1735
10 H 1.9373 2.9591 3.6762
11 H 2.8802 6.0568 2.5289
12 O 2.5484 5.1968 2.8166
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:42:21 -0.37 -63.000725 0 12 +1.0000
iter: 2 21:42:32 -1.72 -2.01 -63.158732 0 4 +1.0000
iter: 3 21:42:42 -2.57 -1.96 -63.180444 0 5 +1.0000
iter: 4 21:43:00 -1.52 -1.89 -63.091850 0 7 +1.0000
iter: 5 21:43:11 -2.24 -2.71 -63.117262 0 5 +1.0000
iter: 6 21:43:22 -2.59 -2.61 -63.123924 0 5 +1.0000
iter: 7 21:43:33 -3.02 -2.38 -63.121485 0 5 +1.0000
iter: 8 21:43:44 -3.31 -2.54 -63.120095 0 5 +1.0000
iter: 9 21:44:01 -3.89 -2.76 -63.120320 0 3 +1.0000
iter: 10 21:44:24 -3.51 -2.79 -63.119434 0 4 +1.0000
iter: 11 21:44:35 -3.58 -3.03 -63.119440 0 4 +1.0000
iter: 12 21:44:46 -3.39 -3.01 -63.119319 0 5 +1.0000
iter: 13 21:44:57 -3.88 -3.16 -63.119417 0 4 +1.0000
iter: 14 21:45:07 -4.19 -3.49 -63.119455 0 4 +1.0000
iter: 15 21:45:18 -4.45 -3.32 -63.119555 0 3 +1.0000
iter: 16 21:45:29 -4.25 -3.23 -63.119618 0 4 +1.0000
iter: 17 21:45:50 -4.31 -3.22 -63.119500 0 4 +1.0000
iter: 18 21:46:01 -4.48 -3.27 -63.119463 0 4 +1.0000
iter: 19 21:46:12 -4.88 -3.46 -63.119447 0 4 +1.0000
iter: 20 21:46:22 -4.56 -3.37 -63.119451 0 4 +1.0000
iter: 21 21:46:33 -4.27 -3.48 -63.119464 0 4 +1.0000
iter: 22 21:46:44 -3.88 -3.30 -63.119633 0 4 +1.0000
iter: 23 21:46:54 -4.05 -3.12 -63.119406 0 4 +1.0000
iter: 24 21:47:05 -3.98 -3.53 -63.119447 0 4 +1.0000
iter: 25 21:47:16 -4.62 -3.42 -63.119574 0 3 +1.0000
iter: 26 21:47:37 -5.23 -3.41 -63.119529 0 3 +1.0000
iter: 27 21:47:48 -5.81 -3.55 -63.119451 0 3 +1.0000
iter: 28 21:48:10 -5.12 -3.58 -63.119588 0 3 +1.0000
iter: 29 21:48:20 -4.74 -3.42 -63.119426 0 4 +1.0000
iter: 30 21:48:24 -5.05 -3.61 -63.119422 0 3 +1.0000
iter: 31 21:48:35 -5.48 -3.57 -63.119483 0 3 +1.0000
iter: 32 21:48:45 -5.56 -3.63 -63.119468 0 3 +1.0000
iter: 33 21:48:49 -6.08 -3.66 -63.119372 0 2 +1.0000
iter: 34 21:48:53 -5.28 -3.69 -63.119433 0 3 +1.0000
iter: 35 21:48:56 -5.31 -3.64 -63.119503 0 3 +1.0000
iter: 36 21:49:07 -5.84 -3.76 -63.119471 0 2 +1.0000
iter: 37 21:49:11 -5.95 -3.77 -63.119442 0 3 +1.0000
iter: 38 21:49:15 -6.44 -3.78 -63.119504 0 2 +1.0000
iter: 39 21:49:19 -5.17 -3.81 -63.119452 0 4 +1.0000
iter: 40 21:49:22 -5.71 -3.75 -63.119468 0 3 +1.0000
iter: 41 21:49:26 -6.47 -3.87 -63.119475 0 2 +1.0000
iter: 42 21:49:55 -5.85 -3.87 -63.119454 0 3 +1.0000
iter: 43 21:49:59 -5.96 -3.90 -63.119461 0 3 +1.0000
iter: 44 21:50:03 -6.63 -3.84 -63.119458 0 2 +1.0000
iter: 45 21:50:07 -6.20 -3.85 -63.119476 0 2 +1.0000
iter: 46 21:50:11 -4.97 -3.93 -63.119483 0 4 +1.0000
iter: 47 21:50:21 -5.74 -3.65 -63.119488 0 3 +1.0000
iter: 48 21:50:25 -5.09 -3.75 -63.119455 0 3 +1.0000
iter: 49 21:50:36 -5.49 -4.18 -63.119461 0 3 +1.0000
iter: 50 21:50:46 -5.96 -4.14 -63.119507 0 2 +1.0000
iter: 51 21:50:50 -5.61 -4.20 -63.119480 0 3 +1.0000
iter: 52 21:50:54 -6.23 -4.15 -63.119464 0 3 +1.0000
iter: 53 21:50:57 -6.34 -4.26 -63.119508 0 2 +1.0000
iter: 54 21:51:01 -6.92 -4.69 -63.119459 0 1 +1.0000
iter: 55 21:51:05 -7.36 -4.77 -63.119429 0 1 +1.0000
iter: 56 21:51:09 -7.70 -4.77 -63.119432 0 1 +1.0000
------------------------------------
Converged After 56 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.396169
Potential: -83.875179
External: +0.000000
XC: -60.039766
Entropy (-ST): -0.000000
Local: +1.399344
-------------------------
Free Energy: -63.119432
Zero Kelvin: -63.119432
Fermi Level: -11.90519
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.90592 1.00000 -37.33165 1.00000
1 -30.80078 1.00000 -30.54459 1.00000
2 -28.04726 1.00000 -27.81426 1.00000
3 -27.64627 1.00000 -27.36816 1.00000
4 -25.10872 1.00000 -24.89848 1.00000
5 -24.07182 1.00000 -23.86077 1.00000
6 -22.60602 1.00000 -22.43670 1.00000
7 -21.02572 1.00000 -20.80900 1.00000
8 -20.56605 1.00000 -20.41951 1.00000
9 -19.66708 1.00000 -19.07250 1.00000
10 -19.10452 1.00000 -19.02308 1.00000
11 -19.02097 1.00000 -18.91866 1.00000
12 -18.29114 1.00000 -18.20272 1.00000
13 -17.33828 1.00000 -17.11327 1.00000
14 -16.62528 1.00000 -16.58499 1.00000
15 -16.24176 1.00000 -15.93160 1.00000
16 -13.68066 1.00000 -13.92821 1.00000
17 -13.11837 1.00000 -10.69201 0.00000
18 -6.90620 0.00000 -6.44847 0.00000
19 -6.66926 0.00000 -6.27372 0.00000
20 -3.79988 0.00000 -3.71725 0.00000
21 -3.32067 0.00000 -3.10043 0.00000
22 -2.88880 0.00000 -2.75012 0.00000
23 -2.42269 0.00000 -2.21863 0.00000
24 -1.63287 0.00000 -1.57154 0.00000
25 -1.60051 0.00000 -1.42109 0.00000
26 -1.40407 0.00000 -1.26431 0.00000
27 -0.60700 0.00000 -0.56193 0.00000
28 -0.55288 0.00000 -0.43389 0.00000
29 -0.29030 0.00000 -0.20600 0.00000
30 0.11081 0.00000 0.17270 0.00000
31 0.21403 0.00000 0.33730 0.00000
32 0.34840 0.00000 0.41866 0.00000
33 0.66999 0.00000 0.71692 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.212, 3.054): 6.084 -5.570
1 ( 2.292, 3.072, 3.762): 4.885 -4.641
2 ( 4.925, 5.551, 3.324): 4.852 -4.628
3 ( 4.870, 3.185, 4.842): 3.499 -2.953
4 ( 5.158, 3.750, 4.923): 5.103 -4.905
5 ( 5.103, 4.599, 4.046): 5.224 -5.052
6 ( 4.074, 4.697, 3.483): 5.154 -5.024
7 ( 3.331, 2.921, 4.337): 5.207 -5.029
8 ( 2.942, 4.943, 3.044): 6.158 -5.865
9 ( 3.445, 2.075, 5.202): 4.929 -4.607
10 ( 6.068, 4.549, 4.761): 4.949 -4.611
11 ( 5.353, 2.798, 5.630): 4.917 -4.604
12 ( 2.743, 5.657, 2.684): 6.060 -5.652
13 ( 3.202, 3.857, 3.631): 5.146 -5.011
14 ( 4.304, 2.944, 5.073): 5.120 -4.920
15 ( 2.493, 5.015, 2.580): 6.124 -5.610
16 ( 4.535, 4.792, 3.968): 3.438 -2.937
17 ( 3.140, 3.491, 4.222): 3.478 -2.976
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.257, 5.107, 2.759): 6.250 -5.754
1 ( 4.920, 5.567, 3.333): 4.862 -4.639
2 ( 2.276, 3.076, 3.772): 4.903 -4.662
3 ( 5.200, 3.729, 4.870): 5.142 -4.943
4 ( 4.301, 2.910, 5.039): 5.162 -4.967
5 ( 3.253, 3.046, 4.520): 5.136 -4.949
6 ( 3.181, 3.896, 3.682): 5.194 -5.065
7 ( 4.055, 4.731, 3.516): 5.188 -5.057
8 ( 2.942, 4.843, 2.823): 5.729 -5.331
9 ( 6.064, 4.549, 4.765): 4.943 -4.602
10 ( 4.902, 4.764, 4.368): 4.382 -4.076
11 ( 5.372, 2.774, 5.618): 4.932 -4.623
12 ( 2.739, 5.658, 2.667): 6.079 -5.684
13 ( 3.443, 2.085, 5.209): 4.922 -4.598
14 ( 5.181, 4.400, 3.909): 4.299 -3.972
15 ( 2.775, 5.069, 3.273): 5.307 -4.804
16 ( 3.620, 2.875, 4.378): 3.430 -2.939
--------------------------------------------------
Total SIC energy : 10.92847
Stabilizing potential: 0.00000
Center of Charge: [ 4.13869122 4.29067748 4.03596301]
Total Magnetic Moment: 1.000000
Spin contamination: 0.204898 electrons
Local Magnetic Moments:
0 -0.0979674575256
1 0.377314278615
2 -0.0644215610439
3 0.127713199061
4 0.119532163535
5 0.192801344159
6 0.00200146167796
7 -0.0108303327617
8 0.000974753849591
9 -0.00436523466171
10 -0.00580980775687
11 -0.00193962742582
12 0.364996820277
Forces in eV/Ang:
0 C 0.01349 -0.00514 0.00509
1 C 0.00636 0.00459 -0.00644
2 C -0.00045 0.00112 -0.01493
3 C -0.02764 0.02671 -0.00841
4 C -0.02447 0.02248 0.00646
5 C 0.01098 0.01169 -0.01969
6 H -0.03366 -0.01496 0.01050
7 H 0.01656 -0.00463 0.01504
8 H 0.01546 0.01999 0.02468
9 H -0.00774 -0.00169 -0.00804
10 H 0.01680 0.00788 -0.00495
11 H -0.00800 -0.00254 0.00011
12 O 0.02735 0.00095 0.04242
Positions:
0 C 3.6827 2.6445 4.8759
1 C 4.9579 3.1308 5.1674
2 C 5.4456 4.3091 4.5745
3 C 4.7111 4.9751 3.6627
4 C 3.4143 4.4925 3.4339
5 C 2.9172 3.2857 3.9655
6 H 3.3189 1.7723 5.3767
7 H 5.5817 2.5958 5.8588
8 H 6.4031 4.6792 4.8612
9 H 5.0536 5.8695 3.1728
10 H 1.9377 2.9592 3.6754
11 H 2.8792 6.0563 2.5284
12 O 2.5483 5.1962 2.8166
.-------------------.
/| |
/ | |
/ | |
/ | |
* | |
| | H H |
| | H C CCC |
| | COC |
| | H |
| .-------------------.
| / /
| / /
| / /
|/ /
*-------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 8.000000 0.000000 0.000000 40 0.2000
2. axis: no 0.000000 8.000000 0.000000 40 0.2000
3. axis: no 0.000000 0.000000 8.000000 40 0.2000
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2.00) -13.751 0.635
2p(2.00) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
Using partial waves for C as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1.00) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
O-setup:
name : Oxygen
id : 32ecd46bf208036f09c70b0ec9a88b78
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/jpg/opt/comet/gpaw/lib/gpaw-setups-0.9.20000/O.PBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2.00) -23.961 0.688
2p(4.00) -9.029 0.598
*s 3.251 0.688
*p 18.182 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the PBE-PZ-SIC Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)
Total Charge: 1.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: RMM-DIIS eigensolver
keep_htpsit: 3
Block size: 1
DIIS iterations: 3
Threshold for DIIS: 1.0e-16
Limit lambda: False
use_rayleigh: False
trial_step: 0.1
XC and Coulomb potentials evaluated on a 80*80*80 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Coarsest grid: 5 x 5 x 5 points
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Tolerance: 2.000000e-10
Max iterations: 1000
Reference Energy: -8281.564899
Total number of cores used: 24
Parallelization over spin
Domain Decomposition: 3 x 2 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Mixer Type: MixerSum
Linear Mixing Parameter: 0.02
Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 13
Number of Atomic Orbitals: 34
Number of Bands in Calculation: 34
Bands to Converge: Occupied States Only
Number of Valence Electrons: 35
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 21:51:20 -2.50 -63.118699 0 9 +1.0000
iter: 2 21:51:31 -3.82 -3.01 -63.119775 0 2 +1.0000
iter: 3 21:51:41 -4.67 -2.96 -63.119931 0 3 +1.0000
iter: 4 21:52:03 -3.62 -2.89 -63.119314 0 5 +1.0000
iter: 5 21:52:13 -4.29 -3.76 -63.119534 0 3 +1.0000
iter: 6 21:52:24 -4.58 -3.58 -63.119591 0 3 +1.0000
iter: 7 21:52:35 -5.02 -3.34 -63.119645 0 2 +1.0000
iter: 8 21:52:46 -5.15 -3.35 -63.119610 0 3 +1.0000
iter: 9 21:52:56 -5.12 -3.51 -63.119553 0 3 +1.0000
iter: 10 21:53:07 -5.09 -3.73 -63.119552 0 3 +1.0000
iter: 11 21:53:17 -4.90 -3.88 -63.119529 0 3 +1.0000
iter: 12 21:53:35 -5.17 -3.85 -63.119508 0 3 +1.0000
iter: 13 21:53:46 -5.60 -3.94 -63.119473 0 1 +1.0000
iter: 14 21:53:56 -6.09 -3.92 -63.119446 0 1 +1.0000
iter: 15 21:54:00 -6.40 -3.89 -63.119559 0 2 +1.0000
iter: 16 21:54:10 -6.01 -3.89 -63.119566 0 3 +1.0000
iter: 17 21:54:14 -5.92 -3.80 -63.119523 0 3 +1.0000
iter: 18 21:54:18 -6.00 -3.91 -63.119538 0 3 +1.0000
iter: 19 21:54:22 -6.21 -3.99 -63.119498 0 2 +1.0000
iter: 20 21:54:25 -6.51 -4.01 -63.119555 0 1 +1.0000
iter: 21 21:54:29 -5.48 -4.05 -63.119557 0 3 +1.0000
iter: 22 21:54:33 -5.86 -3.84 -63.119529 0 3 +1.0000
iter: 23 21:54:37 -6.61 -3.95 -63.119544 0 3 +1.0000
iter: 24 21:54:41 -5.91 -3.92 -63.119562 0 3 +1.0000
iter: 25 21:54:44 -5.65 -3.85 -63.119517 0 3 +1.0000
iter: 26 21:54:48 -5.89 -4.00 -63.119502 0 2 +1.0000
iter: 27 21:54:52 -5.90 -4.03 -63.119547 0 3 +1.0000
iter: 28 21:54:56 -6.58 -3.99 -63.119514 0 2 +1.0000
iter: 29 21:55:00 -6.26 -4.04 -63.119519 0 2 +1.0000
iter: 30 21:55:10 -5.49 -4.09 -63.119578 0 3 +1.0000
iter: 31 21:55:14 -5.74 -3.92 -63.119545 0 3 +1.0000
iter: 32 21:55:17 -5.96 -4.29 -63.119529 0 2 +1.0000
iter: 33 21:55:21 -6.19 -4.56 -63.119495 0 1 +1.0000
iter: 34 21:55:32 -6.43 -4.53 -63.119506 0 2 +1.0000
iter: 35 21:55:36 -7.16 -4.58 -63.119580 0 1 +1.0000
iter: 36 21:55:40 -7.08 -4.60 -63.119620 0 1 +1.0000
iter: 37 21:55:43 -7.29 -4.57 -63.119543 0 1 +1.0000
iter: 38 21:55:47 -6.30 -4.51 -63.119561 0 2 +1.0000
iter: 39 21:55:57 -6.74 -4.22 -63.119558 0 1 +1.0000
iter: 40 21:56:01 -6.74 -4.19 -63.119528 0 2 +1.0000
iter: 41 21:56:05 -7.02 -4.15 -63.119498 0 1 +1.0000
iter: 42 21:56:08 -7.48 -4.14 -63.119549 0 1 +1.0000
------------------------------------
Converged After 42 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8281.564899)
-------------------------
Kinetic: +79.374859
Potential: -83.858211
External: +0.000000
XC: -60.035289
Entropy (-ST): -0.000000
Local: +1.399092
-------------------------
Free Energy: -63.119549
Zero Kelvin: -63.119549
Fermi Level: -11.90459
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -37.90630 1.00000 -37.33207 1.00000
1 -30.79978 1.00000 -30.54360 1.00000
2 -28.04601 1.00000 -27.81305 1.00000
3 -27.64651 1.00000 -27.36844 1.00000
4 -25.10930 1.00000 -24.89892 1.00000
5 -24.07117 1.00000 -23.86022 1.00000
6 -22.60552 1.00000 -22.43610 1.00000
7 -21.02493 1.00000 -20.80822 1.00000
8 -20.56575 1.00000 -20.41916 1.00000
9 -19.66656 1.00000 -19.07197 1.00000
10 -19.10430 1.00000 -19.02279 1.00000
11 -19.01884 1.00000 -18.91730 1.00000
12 -18.28941 1.00000 -18.20112 1.00000
13 -17.33846 1.00000 -17.11334 1.00000
14 -16.62454 1.00000 -16.58420 1.00000
15 -16.24127 1.00000 -15.93159 1.00000
16 -13.67968 1.00000 -13.92775 1.00000
17 -13.11803 1.00000 -10.69114 0.00000
18 -6.90511 0.00000 -6.44884 0.00000
19 -6.66978 0.00000 -6.27290 0.00000
20 -3.79902 0.00000 -3.71636 0.00000
21 -3.32150 0.00000 -3.10116 0.00000
22 -2.88835 0.00000 -2.74960 0.00000
23 -2.42143 0.00000 -2.21771 0.00000
24 -1.63294 0.00000 -1.57152 0.00000
25 -1.59996 0.00000 -1.42050 0.00000
26 -1.40420 0.00000 -1.26449 0.00000
27 -0.60781 0.00000 -0.56281 0.00000
28 -0.55357 0.00000 -0.43457 0.00000
29 -0.29025 0.00000 -0.20596 0.00000
30 0.11080 0.00000 0.17263 0.00000
31 0.21363 0.00000 0.33689 0.00000
32 0.34830 0.00000 0.41859 0.00000
33 0.66934 0.00000 0.71658 0.00000
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.366, 5.212, 3.055): 6.084 -5.570
1 ( 2.293, 3.072, 3.761): 4.885 -4.641
2 ( 4.925, 5.551, 3.324): 4.852 -4.628
3 ( 4.870, 3.185, 4.842): 3.500 -2.954
4 ( 5.158, 3.750, 4.923): 5.102 -4.904
5 ( 5.103, 4.599, 4.046): 5.224 -5.052
6 ( 4.074, 4.697, 3.483): 5.154 -5.024
7 ( 3.331, 2.921, 4.337): 5.207 -5.028
8 ( 2.942, 4.942, 3.044): 6.158 -5.865
9 ( 3.445, 2.075, 5.203): 4.929 -4.607
10 ( 6.068, 4.549, 4.761): 4.949 -4.611
11 ( 5.353, 2.798, 5.631): 4.917 -4.604
12 ( 2.742, 5.656, 2.684): 6.060 -5.652
13 ( 3.203, 3.857, 3.630): 5.146 -5.011
14 ( 4.304, 2.944, 5.073): 5.119 -4.920
15 ( 2.492, 5.014, 2.580): 6.124 -5.610
16 ( 4.535, 4.792, 3.969): 3.438 -2.937
17 ( 3.140, 3.491, 4.222): 3.478 -2.976
--------------------------------------------------
SIC orbital centers and energies:
0.50x 0.50x
x y z XC Coulomb
--------------------------------------------------
0 ( 2.257, 5.106, 2.759): 6.250 -5.754
1 ( 4.920, 5.567, 3.333): 4.862 -4.639
2 ( 2.277, 3.076, 3.771): 4.903 -4.662
3 ( 5.200, 3.729, 4.870): 5.141 -4.943
4 ( 4.301, 2.910, 5.040): 5.162 -4.967
5 ( 3.253, 3.046, 4.520): 5.135 -4.948
6 ( 3.181, 3.895, 3.682): 5.194 -5.065
7 ( 4.054, 4.731, 3.516): 5.188 -5.058
8 ( 2.942, 4.842, 2.823): 5.729 -5.331
9 ( 6.064, 4.549, 4.765): 4.943 -4.601
10 ( 4.902, 4.765, 4.368): 4.382 -4.077
11 ( 5.372, 2.775, 5.619): 4.931 -4.623
12 ( 2.738, 5.657, 2.667): 6.079 -5.684
13 ( 3.442, 2.085, 5.210): 4.922 -4.598
14 ( 5.181, 4.400, 3.909): 4.299 -3.972
15 ( 2.775, 5.069, 3.273): 5.307 -4.804
16 ( 3.620, 2.874, 4.378): 3.430 -2.939
--------------------------------------------------
Total SIC energy : 10.92831
Stabilizing potential: 0.00000
Center of Charge: [ 4.13893639 4.29041103 4.03623103]
Total Magnetic Moment: 1.000000
Spin contamination: 0.205056 electrons
Local Magnetic Moments:
0 -0.0978786170732
1 0.377612253609
2 -0.0642172228107
3 0.127487335869
4 0.119549650905
5 0.192725097697
6 0.00199974254868
7 -0.0108383151818
8 0.000970147306148
9 -0.00436101720472
10 -0.00580794517793
11 -0.00194362477793
12 0.364702514293
Forces in eV/Ang:
0 C 0.00777 -0.00104 -0.00241
1 C 0.00948 0.00392 -0.00794
2 C 0.00771 0.00491 -0.01237
3 C -0.02432 0.02035 -0.01043
4 C -0.01266 0.02113 0.00807
5 C 0.00981 0.00681 -0.01018
6 H -0.02964 -0.01080 0.00952
7 H 0.01202 -0.00301 0.01165
8 H 0.00518 0.01567 0.02077
9 H -0.00633 0.00078 -0.00523
10 H 0.01699 0.00394 -0.00427
11 H -0.00501 -0.00125 0.00134
12 O 0.01519 0.00399 0.03402
Memory usage: 81.54 MiB
==================================================================
Timing: incl. excl.
==================================================================
Force calculation: 5.811 5.811 0.0% |
Initialization: 4325.452 2.466 0.0% |
Density initialize from wavefunctions: 0.501 0.499 0.0% |
Symmetrize density: 0.002 0.002 0.0% |
Hamiltonian: 4322.342 0.085 0.0% |
Atomic: 7.480 7.479 0.0% |
XC Correction: 0.001 0.001 0.0% |
Communicate: 0.085 0.085 0.0% |
Hartree integrate/restrict: 0.179 0.179 0.0% |
Initialize Hamiltonian: 0.002 0.002 0.0% |
Poisson: 9.626 9.626 0.0% |
XC 3D grid: 4304.853 402.605 0.4% |
ODD-potentials: 3902.248 0.973 0.0% |
Hartree: 3523.818 3523.818 3.3% ||
XC: 377.456 377.456 0.4% |
vbar: 0.033 0.033 0.0% |
LCAO initialization: 0.114 0.081 0.0% |
LCAO eigensolver: 0.011 0.000 0.0% |
Calculate projections: 0.000 0.000 0.0% |
DenseAtomicCorrection: 0.000 0.000 0.0% |
Distribute overlap matrix: 0.005 0.005 0.0% |
Orbital Layouts: 0.002 0.002 0.0% |
Potential matrix: 0.004 0.004 0.0% |
LCAO to grid: 0.009 0.009 0.0% |
Set positions (LCAO WFS): 0.013 0.010 0.0% |
Basic WFS set positions: 0.000 0.000 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
TCI: Calculate S, T, P: 0.003 0.003 0.0% |
Redistribute: 0.026 0.026 0.0% |
Set symmetry: 0.003 0.003 0.0% |
SCF-cycle: 102997.065 12.665 0.0% |
Density: 35.599 0.143 0.0% |
Atomic density matrices: 8.359 8.359 0.0% |
Mix: 20.793 20.793 0.0% |
Multipole moments: 1.442 1.442 0.0% |
Pseudo density: 4.862 4.731 0.0% |
Symmetrize density: 0.131 0.131 0.0% |
Hamiltonian: 101211.035 5.722 0.0% |
Atomic: 529.153 529.114 0.5% |
XC Correction: 0.039 0.039 0.0% |
Communicate: 1.597 1.597 0.0% |
Hartree integrate/restrict: 12.773 12.773 0.0% |
Poisson: 189.407 189.407 0.2% |
XC 3D grid: 100470.098 9619.541 9.0% |---|
ODD-potentials: 90850.556 23.472 0.0% |
Hartree: 81162.613 81162.613 75.6% |-----------------------------|
XC: 9664.471 9664.471 9.0% |---|
vbar: 2.286 2.286 0.0% |
Orthonormalize: 39.110 0.285 0.0% |
Band Layouts: 0.914 0.053 0.0% |
Inverse Cholesky: 0.861 0.861 0.0% |
calc_s_matrix: 19.162 19.162 0.0% |
projections: 3.583 3.583 0.0% |
rotate_psi: 15.166 15.166 0.0% |
RMM-DIIS: 1612.899 51.463 0.0% |
Apply hamiltonian: 194.159 194.159 0.2% |
Calculate residuals: 361.190 361.190 0.3% |
DIIS step: 743.615 22.198 0.0% |
Calculate errors: 34.542 34.542 0.0% |
Calculate residuals: 537.655 356.625 0.3% |
Apply hamiltonian: 181.030 181.030 0.2% |
Construct matrix: 19.819 19.819 0.0% |
Linear solve: 18.093 18.093 0.0% |
Update trial vectors: 15.340 15.340 0.0% |
precondition: 95.967 95.967 0.1% |
Find lambda: 44.573 44.573 0.0% |
Update psi: 9.604 9.604 0.0% |
precondition: 178.194 178.194 0.2% |
projections: 30.101 30.101 0.0% |
Subspace diag: 85.756 0.511 0.0% |
Band Layouts: 2.045 0.110 0.0% |
Diagonalize: 1.844 1.844 0.0% |
Distribute results: 0.091 0.091 0.0% |
calc_h_matrix: 52.169 10.442 0.0% |
Apply hamiltonian: 41.727 41.727 0.0% |
rotate_psi: 31.031 31.031 0.0% |
Other: 7.927 7.927 0.0% |
==================================================================
Total: 107336.254 100.0%
==================================================================
date: Sun Nov 20 21:56:09 2016
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