[gpaw-users] BSSE parallel issue
Glen Jenness
glenjenness at gmail.com
Sun Sep 8 22:02:39 CEST 2013
Ask,
Sorry it's a bit late (I moved from Wi to De in the past week), but here is
the information you requested. rhodium.py is the actual script --- it's
just CO on a Rh (111) surface with 4 layers. For 2nodes and 3nodes, I had
PL = dict(), and then did a run with PL = {'sl_auto': True}. 2nodes was a
successful run, 3nodes stalled --- once it got to that point I let it run
for ~5 hours, and it didn't move.
Rhodium.out gives the full errors from having sl_auto set to True.
Thanks!
Glen
On Sun, Sep 1, 2013 at 8:39 AM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:
> Also: Please attach full scripts (written so as to demonstrate the
> error) and logfiles so I don't have to guess which parameters to
> change. For example I don't know how many CPUs you were using.
>
> Regards
> Ask
>
> 2013/9/1 Ask Hjorth Larsen <asklarsen at gmail.com>:
> > Hello
> >
> > It works for me.
> >
> > Note that 17 atoms is not enough for scalapack to be a good idea.
> >
> > The first parameter in your mixer should be 0.04, not 0.4.
> >
> > Best regards
> > Ask
> >
> >
> > 2013/9/1 Glen Jenness <glenjenness at gmail.com>:
> >> Hi GPAW users!
> >> I ran into a curious problem when running GPAW in parallel while
> specifying
> >> ghost centers for a BSSE correction.
> >>
> >> I will be able to run my dimer system (in this case a CO molecule on a
> Rh
> >> (111) surface), but then when I specify calc.set(setups={'Rh': 'ghost"
> >> etc.), it'll enter the memory estimate part, and then freeze if I run
> over 1
> >> node.
> >>
> >> A colleague suggested setting the parallel option sl_auto to True, but
> doing
> >> so gives:
> >>
> >> ] [27] gpaw-python(PyObject_Call+0x5d) [0x49128d]
> >> [compute-0-6:29024] [28] gpaw-python(PyEval_EvalFrameEx+0x399d)
> [0x50dbfd]
> >> [compute-0-6:29024] [29] gpaw-python(PyEval_EvalCodeEx+0x89b) [0x511ffb]
> >> [compute-0-6:29024] *** End of error message ***
> >> [compute-0-9.local:17479] [0,0,0] ORTE_ERROR_LOG: Timeout in file
> >> base/pls_base_orted_cmds.c at line 275
> >> [compute-0-9.local:17479] [0,0,0] ORTE_ERROR_LOG: Timeout in file
> >> pls_tm_module.c at line 572
> >> [compute-0-9.local:17479] [0,0,0] ORTE_ERROR_LOG: Timeout in file
> >> errmgr_hnp.c at line 90
> >> mpirun noticed that job rank 0 with PID 17481 on node compute-0-9
> exited on
> >> signal 11 (Segmentation fault).
> >> [compute-0-9.local:17479] [0,0,0] ORTE_ERROR_LOG: Timeout in file
> >> base/pls_base_orted_cmds.c at line 188
> >> [compute-0-9.local:17479] [0,0,0] ORTE_ERROR_LOG: Timeout in file
> >> pls_tm_module.c at line 603
> >>
> >>
> >> Any idea what could cause either issue?
> >>
> >> Thanks!
> >>
> >> My python input is:
> >>
> >> from ase.atoms import Atoms
> >> from ase.lattice.surface import fcc111, add_adsorbate
> >> from ase.constraints import FixAtoms
> >> from ase.optimize.lbfgs import LBFGS
> >> from ase.parallel import parprint
> >>
> >> from gpaw import GPAW, Mixer, FermiDirac
> >>
> >> PL = {'sl_auto': True}
> >>
> >> verb = False
> >> mix = Mixer(beta=0.40, nmaxold=45, weight=50.0)
> >> occ = FermiDirac(0.1)
> >>
> >> calc = GPAW(mode='lcao', basis='dzp', txt='rhodium.txt', kpts=(5,5,1),
> >> occupations=occ, xc='PBE', verbose=verb, mixer=mix, parallel=PL)
> >>
> >> rhodium = fcc111('Rh', (1,1,4), vacuum=8.0)
> >> constraint = FixAtoms([0, 1])
> >> rhodium.set_constraint(constraint)
> >> rhodium *= (2,2,1)
> >>
> >> co = Atoms('CO', positions=[(0,0,0), (0,0,1.14)])
> >> add_adsorbate(rhodium, co, 1.8, position='ontop')
> >>
> >> rhodium.set_calculator(calc)
> >>
> >> opt = LBFGS(rhodium, trajectory='co-rhodium.traj')
> >> opt.run(fmax=0.01)
> >> e_ads = rhodium.get_potential_energy()
> >> parprint('e_ads = %f' % e_ads)
> >>
> >> calc.set(setups={'Rh': 'ghost', 'C': 'paw', 'O': 'paw'})
> >> rhodium.set_calculator(calc)
> >> e_co = rhodium.get_potential_energy()
> >> parprint('e_co = %s' % e_co)
> >>
> >> calc.set(setups={'Rh': 'paw', 'C': 'ghost', 'O': 'ghost'})
> >> rhodium.set_calculator(calc)
> >> e_surf = rhodium.get_potential_energy()
> >> parprint('e_surf = %s' % e_surf)
> >>
> >> parprint('E_BE = %f' % ( e_ads - e_co - e_surf))
> >>
> >> --
> >> Dr. Glen Jenness
> >> Schmidt Group/Morgan Group
> >> Department of Chemistry/Materials Science and Engineering (MSAE)
> >> University of Wisconsin - Madison
> >>
> >> _______________________________________________
> >> gpaw-users mailing list
> >> gpaw-users at listserv.fysik.dtu.dk
> >> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
--
Dr. Glen Jenness
Schmidt Group/Morgan Group
Department of Chemistry/Materials Science and Engineering (MSAE)
University of Wisconsin - Madison
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.0.8965
|___|_|
User: gjenness at compute-0-11.local
Date: Mon Sep 2 00:00:14 2013
Arch: x86_64
Pid: 30927
Dir: /home/gjenness/programs/gpaw-0.9.0.8965/build/lib.linux-x86_64-x86_64-2.7/gpaw
ase: /home/gjenness/programs/ase/ase (version 3.6.1)
numpy: /share/apps/lib/python2.7/site-packages/numpy (version 1.7.1)
units: Angstrom and eV
cores: 16
Using default value for grid spacing.
Memory estimate
---------------
Process memory now: 59.66 MiB
Calculator 28.94 MiB
Density 8.40 MiB
Arrays 0.77 MiB
Localized functions 5.06 MiB
Mixer 2.57 MiB
Hamiltonian 1.46 MiB
Arrays 0.50 MiB
XC 0.00 MiB
Poisson 0.58 MiB
vbar 0.39 MiB
Wavefunctions 19.07 MiB
C [qnM] 5.40 MiB
S, T [2 x qmm] 10.80 MiB
P [aqMi] 0.02 MiB
TCI 0.00 MiB
BasisFunctions 2.85 MiB
Eigensolver 0.00 MiB
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5513 12.3879
3 Rh 0.0000 0.0000 14.5818
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3435 3.8784 12.3879
7 Rh 1.3435 2.3270 14.5818
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3879
11 Rh 2.6870 0.0000 14.5818
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0305 3.8784 12.3879
15 Rh 4.0305 2.3270 14.5818
16 C 0.0000 0.0000 16.3818
17 O 0.0000 0.0000 17.5218
O
C Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:00:22 -134.250032 3 64
iter: 2 00:00:32 -1.1 -4446.650411 94 53
iter: 3 00:00:43 -0.2 -1042.071097 99 57
iter: 4 00:00:52 -0.4 -618.019034 17 42
iter: 5 00:01:02 -0.5 -355.559279 7 44
iter: 6 00:01:19 -0.7 -400.931504 5 43
iter: 7 00:01:29 -0.6 -323.788381 33 44
iter: 8 00:01:39 -0.8 -237.710451 21 49
iter: 9 00:01:49 -0.9 -223.382902 19 42
iter: 10 00:01:59 -0.9 -144.034317 20 29
iter: 11 00:02:08 -1.2 -138.184482 10 30
iter: 12 00:02:18 -1.2 -134.619307 2 17
iter: 13 00:02:27 -1.3 -132.912557 3 17
iter: 14 00:02:36 -1.3 -135.122578 4 11
iter: 15 00:02:46 -1.3 -128.528029 8 33
iter: 16 00:03:03 -1.4 -125.921758 5 26
iter: 17 00:03:12 -1.4 -126.784832 3 11
iter: 18 00:03:22 -1.4 -138.596081 5 16
iter: 19 00:03:31 -1.3 -138.953799 4 18
iter: 20 00:03:40 -1.2 -138.106478 3 16
iter: 21 00:03:50 -1.3 -128.197532 5 31
iter: 22 00:04:00 -1.4 -121.898242 5 29
iter: 23 00:04:09 -1.5 -122.204627 2 6
iter: 24 00:04:18 -1.5 -118.303380 3 16
iter: 25 00:04:28 -1.6 -117.631577 3 13
iter: 26 00:04:37 -1.7 -117.784546 3 6
iter: 27 00:04:46 -1.7 -117.119068 6 27
iter: 28 00:04:56 -1.9 -116.882416 3 10
iter: 29 00:05:05 -2.0 -116.898954 2 4
iter: 30 00:05:14 -2.0 -116.755078 3 15
iter: 31 00:05:24 -2.2 -116.832357 5 26
iter: 32 00:05:33 -2.1 -116.978630 4 19
iter: 33 00:05:43 -2.0 -116.734377 3 6
iter: 34 00:05:52 -2.2 -116.727508 3 8
iter: 35 00:06:01 -2.2 -116.698094 2 5
iter: 36 00:06:10 -2.3 -116.664951 3 9
iter: 37 00:06:20 -2.4 -116.642068 3 7
iter: 38 00:06:29 -2.4 -116.618300 3 10
iter: 39 00:06:38 -2.6 -116.611709 3 6
iter: 40 00:06:47 -2.8 -116.610121 2 4
iter: 41 00:06:56 -2.8 -116.611387 2 4
iter: 42 00:07:06 -2.7 -116.605234 3 4
iter: 43 00:07:15 -2.8 -116.600529 3 9
iter: 44 00:07:24 -3.1 -116.600697 2 3
iter: 45 00:07:33 -3.2 -116.600583 3 5
iter: 46 00:07:42 -3.5 -116.601789 2 3
iter: 47 00:07:52 -3.5 -116.603187 2 3
iter: 48 00:08:01 -3.6 -116.603095 2 3
iter: 49 00:08:10 -3.8 -116.603407 2 3
iter: 50 00:08:19 -3.8 -116.603928 2 3
iter: 51 00:08:28 -3.9 -116.603667 2 3
iter: 52 00:08:38 -4.1 -116.603413 2 3
------------------------------------
Converged After 52 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -109.649787
Potential: +75.725247
External: +0.000000
XC: -84.401956
Entropy (-ST): -0.838912
Local: +2.142538
-------------------------
Free Energy: -117.022869
Zero Kelvin: -116.603413
Fermi Level: -4.97358
Total Charge: -0.000000 electrons
Dipole Moment: [-10.40326797 -6.00632956 -0.06640172]
Forces in eV/Ang:
0 Rh 0.00000 0.00000 -0.33022
1 Rh -0.02398 -0.01385 0.09516
2 Rh 0.00000 0.18865 -0.17980
3 Rh 0.00000 0.00000 -0.44432
4 Rh -0.02050 0.01184 -0.32648
5 Rh 0.00000 0.02769 0.09516
6 Rh -0.16337 -0.09432 -0.17980
7 Rh -0.03173 0.01832 0.21306
8 Rh -0.00000 -0.02367 -0.32648
9 Rh 0.02398 -0.01385 0.09516
10 Rh 0.00000 0.00000 -0.09825
11 Rh 0.00000 -0.03664 0.21306
12 Rh 0.02050 0.01184 -0.32648
13 Rh 0.00000 0.00000 -0.60495
14 Rh 0.16337 -0.09432 -0.17980
15 Rh 0.03173 0.01832 0.21306
16 C -0.00000 0.00000 -2.19365
17 O 0.00000 0.00000 4.32590
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5531 12.3862
3 Rh 0.0000 0.0000 14.5777
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3420 3.8775 12.3862
7 Rh 1.3432 2.3272 14.5838
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3870
11 Rh 2.6870 -0.0003 14.5838
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0320 3.8775 12.3862
15 Rh 4.0308 2.3272 14.5838
16 C -0.0000 0.0000 16.3615
17 O 0.0000 0.0000 17.5618
O
C Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:09:15 -389.506456 64 48
iter: 2 00:09:26 -0.6 -22731.560451 4 69
iter: 3 00:09:36 +0.0 -8740.895976 410 60
iter: 4 00:09:46 -0.1 -2737.366328 4 65
iter: 5 00:09:56 -0.2 -861.331416 90 52
iter: 6 00:10:14 -0.5 -899.224577 138 61
iter: 7 00:10:24 -0.4 -740.184528 41 51
iter: 8 00:10:41 -0.4 -1134.837947 18 41
iter: 9 00:10:58 -0.3 -1102.234984 3 16
iter: 10 00:11:08 -0.3 -329.910287 10 46
iter: 11 00:11:18 -0.7 -365.009934 19 46
iter: 12 00:11:28 -0.7 -261.463144 12 17
iter: 13 00:11:45 -0.8 -241.040733 22 42
iter: 14 00:12:02 -0.9 -162.747783 13 30
iter: 15 00:12:18 -1.0 -161.862195 3 6
iter: 16 00:12:28 -1.0 -165.139445 4 16
iter: 17 00:12:37 -1.0 -161.382532 3 7
iter: 18 00:12:47 -1.0 -178.173981 22 38
iter: 19 00:12:57 -1.0 -176.714306 31 46
iter: 20 00:13:14 -1.0 -166.443681 6 15
iter: 21 00:13:23 -1.0 -176.211742 8 28
iter: 22 00:13:33 -1.0 -147.421794 3 31
iter: 23 00:13:43 -1.1 -139.371665 3 23
iter: 24 00:13:52 -1.2 -151.068366 8 21
iter: 25 00:14:09 -1.1 -134.525751 5 32
iter: 26 00:14:19 -1.2 -128.627353 5 28
iter: 27 00:14:29 -1.3 -121.257860 5 28
iter: 28 00:14:38 -1.5 -122.688620 3 9
iter: 29 00:14:47 -1.4 -122.978035 3 7
iter: 30 00:14:57 -1.4 -119.413476 3 13
iter: 31 00:15:06 -1.5 -117.646566 3 18
iter: 32 00:15:16 -1.7 -118.461515 3 13
iter: 33 00:15:25 -1.6 -118.981257 3 14
iter: 34 00:15:35 -1.6 -119.016659 3 10
iter: 35 00:15:44 -1.6 -119.876801 5 20
iter: 36 00:15:54 -1.6 -119.595841 4 19
iter: 37 00:16:03 -1.6 -120.844513 6 26
iter: 38 00:16:13 -1.5 -121.048557 3 9
iter: 39 00:16:22 -1.5 -122.214490 4 20
iter: 40 00:16:32 -1.5 -123.406638 4 16
iter: 41 00:16:42 -1.5 -123.689579 4 23
iter: 42 00:16:51 -1.4 -123.961718 3 8
iter: 43 00:17:01 -1.4 -117.889322 6 23
iter: 44 00:17:10 -1.7 -118.047868 4 19
iter: 45 00:17:20 -1.7 -117.369565 7 28
iter: 46 00:17:29 -1.8 -116.929350 2 8
iter: 47 00:17:39 -2.0 -117.066648 3 12
iter: 48 00:17:48 -1.9 -117.060880 3 6
iter: 49 00:17:57 -1.9 -118.068521 5 21
iter: 50 00:18:07 -1.7 -118.396884 3 10
iter: 51 00:18:16 -1.7 -118.202315 4 18
iter: 52 00:18:26 -1.7 -119.660036 5 25
iter: 53 00:18:36 -1.6 -120.345515 3 18
iter: 54 00:18:45 -1.6 -120.763587 3 6
iter: 55 00:18:55 -1.6 -129.993434 7 24
iter: 56 00:19:04 -1.4 -130.693499 3 15
iter: 57 00:19:14 -1.4 -124.376196 6 30
iter: 58 00:19:23 -1.5 -119.912045 3 15
iter: 59 00:19:33 -1.7 -118.762436 3 9
iter: 60 00:19:42 -1.7 -118.143955 4 21
iter: 61 00:19:52 -1.8 -117.508265 3 7
iter: 62 00:20:01 -1.9 -117.197769 3 8
iter: 63 00:20:10 -2.0 -117.564747 3 10
iter: 64 00:20:20 -1.9 -117.937747 3 7
iter: 65 00:20:29 -1.8 -117.966243 3 7
iter: 66 00:20:38 -1.8 -118.406321 3 9
iter: 67 00:20:48 -1.8 -118.498555 2 6
iter: 68 00:20:57 -1.7 -118.640186 3 9
iter: 69 00:21:06 -1.7 -117.848326 3 9
iter: 70 00:21:16 -1.9 -117.283486 3 10
iter: 71 00:21:25 -2.0 -117.132479 2 6
iter: 72 00:21:34 -2.0 -116.950221 2 7
iter: 73 00:21:44 -2.1 -116.795529 2 5
iter: 74 00:21:53 -2.3 -116.660309 3 6
iter: 75 00:22:02 -2.6 -116.656588 2 6
iter: 76 00:22:12 -2.7 -116.668073 2 5
iter: 77 00:22:21 -2.6 -116.662355 2 5
iter: 78 00:22:30 -2.6 -116.664215 2 5
iter: 79 00:22:40 -2.6 -116.668015 2 5
iter: 80 00:22:49 -2.6 -116.667603 2 4
iter: 81 00:22:58 -2.5 -116.653480 2 5
iter: 82 00:23:08 -2.6 -116.643178 2 4
iter: 83 00:23:17 -2.7 -116.626183 2 6
iter: 84 00:23:26 -2.9 -116.625292 2 4
iter: 85 00:23:36 -2.9 -116.623968 2 4
iter: 86 00:23:45 -2.9 -116.623370 2 4
iter: 87 00:23:54 -3.0 -116.623256 2 4
iter: 88 00:24:03 -3.3 -116.623972 2 4
iter: 89 00:24:13 -3.6 -116.625493 2 4
iter: 90 00:24:22 -4.1 -116.625675 2 3
------------------------------------
Converged After 90 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -115.401297
Potential: +80.212966
External: +0.000000
XC: -83.171840
Entropy (-ST): -0.838868
Local: +2.153929
-------------------------
Free Energy: -117.045109
Zero Kelvin: -116.625675
Fermi Level: -5.17956
Total Charge: -0.000000 electrons
Dipole Moment: [-10.44505445 -6.030455 -0.16626219]
Forces in eV/Ang:
0 Rh -0.00000 -0.00000 -0.33009
1 Rh -0.02356 -0.01360 0.09109
2 Rh 0.00000 0.15495 -0.15996
3 Rh 0.00000 0.00000 -0.69400
4 Rh -0.02167 0.01251 -0.32759
5 Rh -0.00000 0.02720 0.09109
6 Rh -0.13419 -0.07748 -0.15996
7 Rh -0.02595 0.01498 0.19243
8 Rh 0.00000 -0.02502 -0.32759
9 Rh 0.02356 -0.01360 0.09109
10 Rh 0.00000 0.00000 -0.06344
11 Rh -0.00000 -0.02997 0.19243
12 Rh 0.02167 0.01251 -0.32759
13 Rh 0.00000 0.00000 -0.63454
14 Rh 0.13419 -0.07748 -0.15996
15 Rh 0.02595 0.01498 0.19243
16 C 0.00000 0.00000 4.22842
17 O 0.00000 0.00000 -1.82585
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5587 12.3806
3 Rh 0.0000 0.0000 14.5587
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3371 3.8747 12.3806
7 Rh 1.3423 2.3277 14.5904
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3843
11 Rh 2.6870 -0.0014 14.5904
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0369 3.8747 12.3806
15 Rh 4.0317 2.3277 14.5904
16 C 0.0000 0.0000 16.4015
17 O 0.0000 0.0000 17.5967
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:24:59 -117.763458 4 15
iter: 2 00:25:09 -1.8 -1007.062182 50 24
iter: 3 00:25:18 -0.3 -339.961750 21 20
iter: 4 00:25:28 -0.7 -217.433789 9 35
iter: 5 00:25:38 -0.9 -142.334704 24 35
iter: 6 00:25:48 -1.2 -118.520312 5 31
iter: 7 00:25:57 -1.7 -116.985328 8 31
iter: 8 00:26:14 -2.0 -116.955472 4 19
iter: 9 00:26:24 -2.1 -116.771911 2 8
iter: 10 00:26:33 -2.5 -116.756333 2 5
iter: 11 00:26:42 -2.5 -116.761029 2 5
iter: 12 00:26:51 -2.5 -116.725388 3 6
iter: 13 00:27:01 -2.7 -116.719489 2 5
iter: 14 00:27:10 -2.7 -116.727148 2 4
iter: 15 00:27:19 -2.7 -116.734833 2 4
iter: 16 00:27:29 -2.6 -116.723327 2 4
iter: 17 00:27:38 -2.7 -116.708727 2 5
iter: 18 00:27:47 -2.8 -116.702893 2 4
iter: 19 00:27:56 -2.9 -116.703774 2 4
iter: 20 00:28:06 -2.8 -116.702513 2 3
iter: 21 00:28:15 -2.9 -116.697415 2 4
iter: 22 00:28:24 -2.9 -116.694001 2 4
iter: 23 00:28:34 -3.0 -116.694663 2 4
iter: 24 00:28:43 -3.1 -116.694895 2 3
iter: 25 00:28:52 -3.1 -116.694212 2 4
iter: 26 00:29:01 -3.2 -116.695505 2 4
iter: 27 00:29:11 -3.5 -116.695422 2 3
iter: 28 00:29:20 -3.5 -116.695162 2 3
iter: 29 00:29:29 -3.8 -116.695714 2 3
iter: 30 00:29:38 -4.1 -116.695743 2 2
------------------------------------
Converged After 30 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -119.340820
Potential: +83.492067
External: +0.000000
XC: -82.565467
Entropy (-ST): -0.842221
Local: +2.139586
-------------------------
Free Energy: -117.116854
Zero Kelvin: -116.695743
Fermi Level: -5.10618
Total Charge: -0.000000 electrons
Dipole Moment: [-10.46611743 -6.04261572 -0.12867352]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.33103
1 Rh -0.01807 -0.01043 0.06263
2 Rh 0.00000 0.01807 -0.04186
3 Rh 0.00000 0.00000 0.86903
4 Rh -0.01391 0.00803 -0.33021
5 Rh -0.00000 0.02086 0.06263
6 Rh -0.01565 -0.00903 -0.04186
7 Rh -0.00518 0.00299 0.12403
8 Rh 0.00000 -0.01606 -0.33021
9 Rh 0.01807 -0.01043 0.06263
10 Rh 0.00000 0.00000 0.05385
11 Rh -0.00000 -0.00598 0.12403
12 Rh 0.01391 0.00803 -0.33021
13 Rh 0.00000 0.00000 -0.70666
14 Rh 0.01565 -0.00903 -0.04186
15 Rh 0.00518 0.00299 0.12403
16 C 0.00000 0.00000 2.28014
17 O 0.00000 0.00000 -1.57343
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5624 12.3759
3 Rh 0.0000 0.0000 14.5987
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3339 3.8728 12.3759
7 Rh 1.3415 2.3282 14.5998
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3855
11 Rh 2.6870 -0.0023 14.5998
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0401 3.8728 12.3759
15 Rh 4.0325 2.3282 14.5998
16 C 0.0000 0.0000 16.4392
17 O 0.0000 0.0000 17.6219
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:30:15 -117.266008 4 18
iter: 2 00:30:25 -1.9 -618.129581 60 39
iter: 3 00:30:35 -0.5 -208.795876 35 24
iter: 4 00:30:44 -1.0 -130.596772 17 17
iter: 5 00:31:01 -1.4 -121.135953 14 36
iter: 6 00:31:18 -1.5 -117.128832 5 25
iter: 7 00:31:28 -2.1 -116.871731 4 17
iter: 8 00:31:37 -2.3 -116.823408 3 6
iter: 9 00:31:46 -2.4 -116.786911 2 5
iter: 10 00:31:56 -2.6 -116.800863 2 5
iter: 11 00:32:05 -2.6 -116.811482 3 6
iter: 12 00:32:14 -2.6 -116.809438 2 4
iter: 13 00:32:23 -2.6 -116.776945 2 6
iter: 14 00:32:33 -2.9 -116.768331 2 4
iter: 15 00:32:42 -3.1 -116.768490 2 4
iter: 16 00:32:51 -3.1 -116.769331 2 4
iter: 17 00:33:00 -3.1 -116.774167 2 5
iter: 18 00:33:10 -2.9 -116.775598 2 3
iter: 19 00:33:19 -2.9 -116.774277 2 4
iter: 20 00:33:28 -2.9 -116.769585 2 4
iter: 21 00:33:37 -2.9 -116.769153 2 2
iter: 22 00:33:47 -3.0 -116.764760 2 4
iter: 23 00:33:56 -3.2 -116.763098 2 3
iter: 24 00:34:05 -3.3 -116.763283 2 4
iter: 25 00:34:14 -3.4 -116.762914 2 3
iter: 26 00:34:23 -3.5 -116.762222 2 3
iter: 27 00:34:33 -4.0 -116.762753 2 3
------------------------------------
Converged After 27 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -122.395057
Potential: +86.242154
External: +0.000000
XC: -82.321780
Entropy (-ST): -0.841310
Local: +2.132585
-------------------------
Free Energy: -117.183408
Zero Kelvin: -116.762753
Fermi Level: -5.07490
Total Charge: -0.000000 electrons
Dipole Moment: [-10.47026313 -6.04500924 -0.11289239]
Forces in eV/Ang:
0 Rh -0.00000 -0.00000 -0.32951
1 Rh -0.01496 -0.00864 0.04888
2 Rh 0.00000 -0.15475 0.20413
3 Rh 0.00000 -0.00000 0.47257
4 Rh -0.01668 0.00963 -0.33117
5 Rh -0.00000 0.01727 0.04888
6 Rh 0.13402 0.07737 0.20413
7 Rh 0.00694 -0.00401 0.00119
8 Rh 0.00000 -0.01926 -0.33117
9 Rh 0.01496 -0.00864 0.04888
10 Rh 0.00000 0.00000 0.13982
11 Rh -0.00000 0.00801 0.00119
12 Rh 0.01668 0.00963 -0.33117
13 Rh 0.00000 0.00000 -0.76143
14 Rh -0.13402 0.07737 0.20413
15 Rh -0.00694 -0.00401 0.00119
16 C 0.00000 0.00000 1.19509
17 O 0.00000 0.00000 -0.43834
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5561 12.3849
3 Rh 0.0000 0.0000 14.6331
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3394 3.8760 12.3849
7 Rh 1.3415 2.3282 14.6037
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3928
11 Rh 2.6870 -0.0023 14.6037
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0346 3.8760 12.3849
15 Rh 4.0325 2.3282 14.6037
16 C 0.0000 0.0000 16.4792
17 O 0.0000 0.0000 17.6537
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:35:10 -116.854039 3 12
iter: 2 00:35:19 -2.5 -179.403887 16 26
iter: 3 00:35:29 -1.0 -124.517369 11 16
iter: 4 00:35:38 -1.4 -117.029163 6 20
iter: 5 00:35:48 -2.2 -116.983324 5 24
iter: 6 00:35:57 -2.2 -116.851251 4 18
iter: 7 00:36:06 -2.7 -116.837918 3 5
iter: 8 00:36:16 -2.7 -116.832074 2 4
iter: 9 00:36:25 -2.7 -116.828180 2 5
iter: 10 00:36:34 -2.7 -116.817110 2 5
iter: 11 00:36:44 -3.1 -116.814140 2 4
iter: 12 00:36:53 -3.4 -116.814877 2 4
iter: 13 00:37:02 -3.5 -116.815051 2 4
iter: 14 00:37:11 -3.5 -116.815480 2 3
iter: 15 00:37:20 -3.5 -116.815310 2 3
iter: 16 00:37:30 -3.4 -116.814875 2 3
iter: 17 00:37:39 -3.5 -116.814527 2 3
iter: 18 00:37:48 -3.6 -116.814924 2 2
iter: 19 00:37:57 -3.6 -116.814324 2 3
iter: 20 00:38:07 -3.6 -116.813467 3 4
iter: 21 00:38:16 -3.8 -116.813602 2 3
iter: 22 00:38:25 -4.1 -116.814096 2 2
------------------------------------
Converged After 22 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -125.463439
Potential: +88.947298
External: +0.000000
XC: -82.002408
Entropy (-ST): -0.841951
Local: +2.125428
-------------------------
Free Energy: -117.235072
Zero Kelvin: -116.814096
Fermi Level: -5.03821
Total Charge: -0.000000 electrons
Dipole Moment: [-10.38750562 -5.99722917 -0.09697967]
Forces in eV/Ang:
0 Rh -0.00000 -0.00000 -0.32195
1 Rh -0.01577 -0.00910 0.10914
2 Rh 0.00000 -0.02516 0.16311
3 Rh 0.00000 0.00000 0.45370
4 Rh -0.01820 0.01051 -0.32457
5 Rh 0.00000 0.01821 0.10914
6 Rh 0.02179 0.01258 0.16311
7 Rh 0.00368 -0.00212 0.00241
8 Rh 0.00000 -0.02101 -0.32457
9 Rh 0.01577 -0.00910 0.10914
10 Rh 0.00000 0.00000 0.04935
11 Rh -0.00000 0.00425 0.00241
12 Rh 0.01820 0.01051 -0.32457
13 Rh 0.00000 0.00000 -0.63620
14 Rh -0.02179 0.01258 0.16311
15 Rh -0.00368 -0.00212 0.00241
16 C -0.00000 0.00000 0.22533
17 O 0.00000 0.00000 0.37991
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5571 12.3943
3 Rh 0.0000 0.0000 14.6701
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3385 3.8755 12.3943
7 Rh 1.3414 2.3283 14.6076
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3956
11 Rh 2.6870 -0.0025 14.6076
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0355 3.8755 12.3943
15 Rh 4.0327 2.3283 14.6076
16 C 0.0000 0.0000 16.5192
17 O 0.0000 0.0000 17.6911
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:39:02 -116.855758 3 12
iter: 2 00:39:11 -2.8 -120.678866 8 31
iter: 3 00:39:21 -1.6 -118.958471 5 24
iter: 4 00:39:31 -1.7 -116.880576 5 23
iter: 5 00:39:40 -2.6 -116.858995 2 7
iter: 6 00:39:49 -3.1 -116.861545 2 4
iter: 7 00:39:58 -3.1 -116.853650 2 4
iter: 8 00:40:08 -3.3 -116.855109 2 4
iter: 9 00:40:17 -3.2 -116.853658 2 4
iter: 10 00:40:26 -3.5 -116.853456 2 3
iter: 11 00:40:35 -3.8 -116.852801 2 3
iter: 12 00:40:44 -3.9 -116.852728 2 3
iter: 13 00:40:54 -3.7 -116.852787 2 3
iter: 14 00:41:03 -3.6 -116.852964 2 3
iter: 15 00:41:12 -3.7 -116.852770 2 3
iter: 16 00:41:21 -4.5 -116.852646 2 3
------------------------------------
Converged After 16 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -128.480983
Potential: +91.530253
External: +0.000000
XC: -81.600840
Entropy (-ST): -0.842826
Local: +2.120337
-------------------------
Free Energy: -117.274059
Zero Kelvin: -116.852646
Fermi Level: -5.03175
Total Charge: -0.000000 electrons
Dipole Moment: [-10.39450326 -6.00126926 -0.09493328]
Forces in eV/Ang:
0 Rh -0.00000 -0.00000 -0.31855
1 Rh -0.03237 -0.01869 0.16979
2 Rh 0.00000 -0.10207 0.13110
3 Rh 0.00000 -0.00000 0.33016
4 Rh -0.02133 0.01231 -0.32224
5 Rh -0.00000 0.03738 0.16979
6 Rh 0.08839 0.05103 0.13110
7 Rh 0.01724 -0.00995 0.01922
8 Rh 0.00000 -0.02462 -0.32224
9 Rh 0.03237 -0.01869 0.16979
10 Rh 0.00000 0.00000 0.02884
11 Rh 0.00000 0.01990 0.01922
12 Rh 0.02133 0.01231 -0.32224
13 Rh -0.00000 0.00000 -0.55890
14 Rh -0.08839 0.05103 0.13110
15 Rh -0.01724 -0.00995 0.01922
16 C 0.00000 0.00000 -0.08605
17 O 0.00000 0.00000 0.51782
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5509 12.4027
3 Rh 0.0000 0.0000 14.7075
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3439 3.8786 12.4027
7 Rh 1.3427 2.3275 14.6147
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3963
11 Rh 2.6870 -0.0009 14.6147
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0302 3.8786 12.4027
15 Rh 4.0313 2.3275 14.6147
16 C 0.0000 0.0000 16.5592
17 O 0.0000 0.0000 17.7307
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:41:58 -116.885876 2 12
iter: 2 00:42:07 -2.9 -126.517109 4 15
iter: 3 00:42:16 -1.3 -117.143439 3 14
iter: 4 00:42:26 -2.2 -116.887901 4 19
iter: 5 00:42:35 -2.8 -116.893233 3 6
iter: 6 00:42:44 -2.8 -116.885201 2 4
iter: 7 00:42:53 -3.2 -116.882992 2 4
iter: 8 00:43:03 -3.5 -116.882390 2 4
iter: 9 00:43:12 -3.8 -116.882439 2 3
iter: 10 00:43:21 -3.6 -116.882338 2 3
iter: 11 00:43:30 -3.7 -116.882592 2 3
iter: 12 00:43:39 -4.0 -116.882686 2 3
iter: 13 00:43:48 -4.5 -116.882835 2 2
------------------------------------
Converged After 13 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -132.387448
Potential: +94.896333
External: +0.000000
XC: -81.082668
Entropy (-ST): -0.844222
Local: +2.113059
-------------------------
Free Energy: -117.304947
Zero Kelvin: -116.882835
Fermi Level: -5.03178
Total Charge: -0.000000 electrons
Dipole Moment: [-10.38280431 -5.99451486 -0.0943792 ]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.31579
1 Rh -0.04227 -0.02440 0.20739
2 Rh 0.00000 0.03027 0.13392
3 Rh -0.00000 0.00000 0.29386
4 Rh -0.02355 0.01359 -0.32056
5 Rh 0.00000 0.04880 0.20739
6 Rh -0.02621 -0.01513 0.13392
7 Rh -0.00541 0.00312 -0.01638
8 Rh 0.00000 -0.02719 -0.32056
9 Rh 0.04227 -0.02440 0.20739
10 Rh -0.00000 -0.00000 0.05203
11 Rh 0.00000 -0.00625 -0.01638
12 Rh 0.02355 0.01359 -0.32056
13 Rh 0.00000 0.00000 -0.45326
14 Rh 0.02621 -0.01513 0.13392
15 Rh 0.00541 0.00312 -0.01638
16 C 0.00000 0.00000 -0.15335
17 O -0.00000 0.00000 0.50030
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5510 12.4138
3 Rh 0.0000 -0.0000 14.7455
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3438 3.8785 12.4138
7 Rh 1.3429 2.3274 14.6194
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4001
11 Rh 2.6870 -0.0007 14.6194
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0302 3.8785 12.4138
15 Rh 4.0312 2.3274 14.6194
16 C 0.0000 0.0000 16.5992
17 O 0.0000 0.0000 17.7705
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:44:25 -116.995709 3 12
iter: 2 00:44:35 -2.3 -255.467877 22 18
iter: 3 00:44:44 -0.8 -153.806635 14 16
iter: 4 00:45:01 -1.1 -117.918170 7 23
iter: 5 00:45:10 -1.9 -117.029362 6 27
iter: 6 00:45:19 -2.2 -116.940188 4 18
iter: 7 00:45:36 -2.6 -116.914264 2 6
iter: 8 00:45:45 -3.1 -116.909587 2 4
iter: 9 00:45:54 -3.4 -116.909487 2 4
iter: 10 00:46:03 -3.4 -116.909000 2 4
iter: 11 00:46:12 -3.3 -116.907989 2 4
iter: 12 00:46:22 -3.8 -116.907903 2 3
iter: 13 00:46:31 -3.9 -116.907746 2 3
iter: 14 00:46:40 -3.9 -116.907955 2 3
iter: 15 00:46:49 -4.1 -116.907891 2 2
------------------------------------
Converged After 15 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -135.717299
Potential: +97.744198
External: +0.000000
XC: -80.621133
Entropy (-ST): -0.844822
Local: +2.108754
-------------------------
Free Energy: -117.330302
Zero Kelvin: -116.907891
Fermi Level: -5.03287
Total Charge: -0.000000 electrons
Dipole Moment: [-10.39120733 -5.99936635 -0.09528638]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.30916
1 Rh -0.05947 -0.03434 0.27757
2 Rh -0.00000 -0.01203 0.07511
3 Rh -0.00000 -0.00000 0.27213
4 Rh -0.02694 0.01555 -0.31303
5 Rh -0.00000 0.06867 0.27757
6 Rh 0.01041 0.00601 0.07511
7 Rh 0.00382 -0.00221 0.00280
8 Rh -0.00000 -0.03111 -0.31303
9 Rh 0.05947 -0.03434 0.27757
10 Rh -0.00000 0.00000 0.01396
11 Rh 0.00000 0.00441 0.00280
12 Rh 0.02694 0.01555 -0.31303
13 Rh 0.00000 0.00000 -0.35973
14 Rh -0.01041 0.00601 0.07511
15 Rh -0.00382 -0.00221 0.00280
16 C -0.00000 0.00000 -0.31998
17 O 0.00000 0.00000 0.48048
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5489 12.4233
3 Rh 0.0000 -0.0000 14.7855
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3456 3.8796 12.4233
7 Rh 1.3435 2.3270 14.6253
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4015
11 Rh 2.6870 0.0000 14.6253
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0284 3.8796 12.4233
15 Rh 4.0305 2.3270 14.6253
16 C 0.0000 0.0000 16.6374
17 O 0.0000 0.0000 17.8101
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:47:27 -351.447943 53 45
iter: 2 00:47:37 -0.6 -21242.920220 5 68
iter: 3 00:47:47 +0.0 -8275.683182 393 58
iter: 4 00:47:58 -0.1 -2549.452548 4 64
iter: 5 00:48:08 -0.2 -977.134203 69 51
iter: 6 00:48:18 -0.5 -943.493339 141 61
iter: 7 00:48:28 -0.4 -641.392701 51 52
iter: 8 00:48:38 -0.4 -1163.439588 16 42
iter: 9 00:48:47 -0.3 -1133.287389 3 15
iter: 10 00:48:57 -0.3 -276.530243 26 40
iter: 11 00:49:14 -0.8 -277.360114 29 48
iter: 12 00:49:24 -0.8 -171.391567 18 19
iter: 13 00:49:33 -1.0 -135.567922 9 16
iter: 14 00:49:43 -1.2 -170.658151 9 21
iter: 15 00:49:53 -1.0 -153.589346 10 37
iter: 16 00:50:03 -1.1 -144.885466 6 29
iter: 17 00:50:12 -1.1 -132.457061 9 34
iter: 18 00:50:22 -1.2 -191.524721 30 39
iter: 19 00:50:32 -1.0 -170.333819 5 16
iter: 20 00:50:41 -1.1 -162.164542 4 11
iter: 21 00:50:50 -1.1 -155.949752 3 12
iter: 22 00:51:00 -1.1 -138.046818 8 36
iter: 23 00:51:10 -1.2 -128.033906 7 33
iter: 24 00:51:19 -1.3 -128.053439 2 6
iter: 25 00:51:28 -1.3 -126.921995 2 7
iter: 26 00:51:38 -1.3 -119.274251 6 29
iter: 27 00:51:48 -1.6 -120.218454 3 11
iter: 28 00:51:57 -1.5 -120.241838 2 3
iter: 29 00:52:06 -1.5 -119.448133 4 18
iter: 30 00:52:16 -1.6 -120.535979 3 14
iter: 31 00:52:25 -1.5 -120.260169 3 8
iter: 32 00:52:34 -1.5 -120.135482 2 5
iter: 33 00:52:43 -1.5 -120.187726 3 4
iter: 34 00:52:53 -1.5 -119.301710 4 18
iter: 35 00:53:02 -1.6 -118.964179 3 17
iter: 36 00:53:12 -1.7 -119.129889 4 19
iter: 37 00:53:21 -1.7 -119.661713 4 15
iter: 38 00:53:31 -1.6 -119.626339 3 6
iter: 39 00:53:40 -1.6 -119.551437 3 15
iter: 40 00:53:49 -1.7 -119.516908 3 4
iter: 41 00:53:59 -1.7 -119.925974 3 14
iter: 42 00:54:08 -1.6 -118.014924 4 20
iter: 43 00:54:18 -1.8 -117.959140 3 15
iter: 44 00:54:27 -1.9 -117.645381 3 16
iter: 45 00:54:36 -1.9 -117.681241 3 6
iter: 46 00:54:46 -1.9 -117.349255 3 6
iter: 47 00:54:55 -2.0 -117.043633 10 34
iter: 48 00:55:05 -2.3 -117.023688 3 10
iter: 49 00:55:14 -2.3 -117.007510 5 22
iter: 50 00:55:24 -2.4 -116.982161 3 14
iter: 51 00:55:33 -2.5 -116.947788 4 19
iter: 52 00:55:43 -2.7 -117.019242 4 18
iter: 53 00:55:52 -2.2 -117.000603 3 10
iter: 54 00:56:02 -2.3 -116.983347 4 20
iter: 55 00:56:11 -2.5 -116.950122 5 23
iter: 56 00:56:20 -2.7 -116.947938 2 4
iter: 57 00:56:30 -2.7 -116.938696 3 6
iter: 58 00:56:39 -2.8 -116.939913 2 4
iter: 59 00:56:48 -2.8 -116.939340 3 7
iter: 60 00:56:58 -2.8 -116.936613 2 6
iter: 61 00:57:07 -2.8 -116.935089 3 5
iter: 62 00:57:16 -2.9 -116.928027 3 5
iter: 63 00:57:25 -3.2 -116.927695 2 4
iter: 64 00:57:35 -3.2 -116.926883 2 4
iter: 65 00:57:44 -3.2 -116.925726 2 4
iter: 66 00:57:53 -3.5 -116.925409 2 3
iter: 67 00:58:02 -3.6 -116.924601 2 3
iter: 68 00:58:12 -3.7 -116.924912 2 3
iter: 69 00:58:21 -3.8 -116.925379 2 3
iter: 70 00:58:30 -3.9 -116.925605 2 3
iter: 71 00:58:39 -4.0 -116.925720 2 3
------------------------------------
Converged After 71 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -139.597535
Potential: +101.109835
External: +0.000000
XC: -80.120026
Entropy (-ST): -0.846678
Local: +2.105345
-------------------------
Free Energy: -117.349059
Zero Kelvin: -116.925720
Fermi Level: -5.04289
Total Charge: -0.000000 electrons
Dipole Moment: [-10.39911887 -6.00393408 -0.09915927]
Forces in eV/Ang:
0 Rh -0.00000 -0.00000 -0.30505
1 Rh -0.07315 -0.04223 0.32449
2 Rh -0.00000 0.00894 0.05242
3 Rh -0.00000 0.00000 0.14912
4 Rh -0.02937 0.01696 -0.30915
5 Rh 0.00000 0.08447 0.32449
6 Rh -0.00774 -0.00447 0.05242
7 Rh 0.00161 -0.00093 0.00181
8 Rh 0.00000 -0.03391 -0.30915
9 Rh 0.07315 -0.04223 0.32449
10 Rh -0.00000 0.00000 0.02255
11 Rh -0.00000 0.00185 0.00181
12 Rh 0.02937 0.01696 -0.30915
13 Rh 0.00000 0.00000 -0.27580
14 Rh 0.00774 -0.00447 0.05242
15 Rh -0.00161 -0.00093 0.00181
16 C 0.00000 0.00000 -0.16737
17 O -0.00000 0.00000 0.39677
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5476 12.4315
3 Rh 0.0000 -0.0000 14.8228
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3468 3.8802 12.4315
7 Rh 1.3442 2.3266 14.6310
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4043
11 Rh 2.6870 0.0008 14.6310
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0272 3.8802 12.4315
15 Rh 4.0298 2.3266 14.6310
16 C 0.0000 0.0000 16.6761
17 O 0.0000 0.0000 17.8501
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:59:17 -117.097968 3 12
iter: 2 00:59:27 -2.2 -314.352656 30 27
iter: 3 00:59:44 -0.7 -145.681379 23 32
iter: 4 00:59:53 -1.2 -118.753607 11 27
iter: 5 01:00:03 -1.7 -116.953479 3 12
iter: 6 01:00:12 -2.7 -117.001288 3 15
iter: 7 01:00:21 -2.6 -116.955918 3 6
iter: 8 01:00:31 -2.7 -116.943131 2 6
iter: 9 01:00:40 -3.1 -116.944819 2 4
iter: 10 01:00:49 -3.0 -116.944607 2 4
iter: 11 01:00:58 -3.0 -116.942608 2 4
iter: 12 01:01:08 -3.0 -116.938776 2 4
iter: 13 01:01:17 -3.4 -116.938408 2 3
iter: 14 01:01:26 -3.6 -116.938126 2 3
iter: 15 01:01:35 -3.7 -116.938418 2 3
iter: 16 01:01:45 -3.6 -116.938622 2 2
iter: 17 01:01:54 -3.5 -116.938816 2 3
iter: 18 01:02:03 -3.4 -116.938441 2 3
iter: 19 01:02:12 -3.5 -116.937936 2 3
iter: 20 01:02:21 -3.8 -116.937800 2 3
iter: 21 01:02:31 -4.2 -116.938375 2 3
------------------------------------
Converged After 21 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -142.646087
Potential: +103.682856
External: +0.000000
XC: -79.651994
Entropy (-ST): -0.847442
Local: +2.100571
-------------------------
Free Energy: -117.362096
Zero Kelvin: -116.938375
Fermi Level: -5.04881
Total Charge: -0.000000 electrons
Dipole Moment: [-10.41617667 -6.0137824 -0.10188661]
Forces in eV/Ang:
0 Rh 0.00000 0.00000 -0.29951
1 Rh -0.08292 -0.04787 0.37560
2 Rh -0.00000 0.01346 0.02936
3 Rh 0.00000 0.00000 0.06318
4 Rh -0.03165 0.01827 -0.30339
5 Rh 0.00000 0.09575 0.37560
6 Rh -0.01166 -0.00673 0.02936
7 Rh -0.00358 0.00207 0.00335
8 Rh 0.00000 -0.03655 -0.30339
9 Rh 0.08292 -0.04787 0.37560
10 Rh 0.00000 0.00000 0.00911
11 Rh 0.00000 -0.00413 0.00335
12 Rh 0.03165 0.01827 -0.30339
13 Rh -0.00000 -0.00000 -0.19658
14 Rh 0.01166 -0.00673 0.02936
15 Rh 0.00358 0.00207 0.00335
16 C 0.00000 0.00000 -0.17599
17 O -0.00000 0.00000 0.33657
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5467 12.4392
3 Rh 0.0000 -0.0000 14.8580
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3475 3.8807 12.4392
7 Rh 1.3442 2.3266 14.6370
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4067
11 Rh 2.6870 0.0008 14.6370
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0265 3.8807 12.4392
15 Rh 4.0299 2.3266 14.6370
16 C 0.0000 0.0000 16.7138
17 O 0.0000 0.0000 17.8901
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 01:03:09 -118.639514 3 13
iter: 2 01:03:18 -1.7 -1580.316249 69 34
iter: 3 01:03:28 -0.2 -483.303883 27 31
iter: 4 01:03:45 -0.6 -339.799084 3 33
iter: 5 01:03:55 -0.7 -229.411805 25 35
iter: 6 01:04:04 -0.9 -141.647927 8 36
iter: 7 01:04:14 -1.3 -122.322649 18 38
iter: 8 01:04:24 -1.5 -117.822780 3 16
iter: 9 01:04:33 -1.8 -117.084711 4 16
iter: 10 01:04:42 -2.3 -117.037272 3 8
iter: 11 01:04:52 -2.4 -117.046745 3 6
iter: 12 01:05:01 -2.4 -117.057970 3 5
iter: 13 01:05:10 -2.3 -117.064480 2 4
iter: 14 01:05:19 -2.3 -117.041699 2 4
iter: 15 01:05:29 -2.4 -116.986776 2 5
iter: 16 01:05:38 -2.5 -116.971810 2 4
iter: 17 01:05:47 -2.7 -116.970535 2 4
iter: 18 01:05:56 -2.7 -116.971303 2 4
iter: 19 01:06:05 -2.7 -116.965099 2 4
iter: 20 01:06:15 -2.7 -116.951514 2 4
iter: 21 01:06:24 -2.9 -116.947262 2 4
iter: 22 01:06:33 -3.0 -116.946785 2 3
iter: 23 01:06:42 -3.0 -116.944137 2 4
iter: 24 01:06:52 -3.1 -116.944977 2 3
iter: 25 01:07:01 -3.0 -116.942859 2 3
iter: 26 01:07:10 -3.2 -116.939897 3 4
iter: 27 01:07:19 -3.5 -116.940770 2 3
iter: 28 01:07:28 -3.5 -116.940633 2 3
iter: 29 01:07:38 -3.6 -116.941059 2 3
iter: 30 01:07:47 -3.5 -116.941142 2 3
iter: 31 01:07:56 -3.7 -116.941478 2 3
iter: 32 01:08:05 -3.6 -116.942229 2 2
iter: 33 01:08:14 -3.8 -116.942379 2 3
iter: 34 01:08:23 -4.0 -116.942246 2 3
------------------------------------
Converged After 34 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -146.010391
Potential: +106.555320
External: +0.000000
XC: -79.159717
Entropy (-ST): -0.848881
Local: +2.096982
-------------------------
Free Energy: -117.366687
Zero Kelvin: -116.942246
Fermi Level: -5.05713
Total Charge: -0.000000 electrons
Dipole Moment: [-10.4091576 -6.00972994 -0.1057222 ]
Forces in eV/Ang:
0 Rh 0.00000 0.00000 -0.29446
1 Rh -0.09194 -0.05308 0.40832
2 Rh 0.00000 0.00959 0.01705
3 Rh 0.00000 0.00000 -0.00548
4 Rh -0.03388 0.01956 -0.29986
5 Rh 0.00000 0.10617 0.40832
6 Rh -0.00830 -0.00479 0.01705
7 Rh 0.00581 -0.00335 -0.00006
8 Rh 0.00000 -0.03912 -0.29986
9 Rh 0.09194 -0.05308 0.40832
10 Rh -0.00000 -0.00000 0.01237
11 Rh -0.00000 0.00671 -0.00006
12 Rh 0.03388 0.01956 -0.29986
13 Rh -0.00000 0.00000 -0.14042
14 Rh 0.00830 -0.00479 0.01705
15 Rh -0.00581 -0.00335 -0.00006
16 C 0.00000 0.00000 -0.00901
17 O -0.00000 0.00000 0.00265
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5474 12.4404
3 Rh 0.0000 -0.0000 14.8578
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3469 3.8803 12.4404
7 Rh 1.3448 2.3263 14.6374
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4077
11 Rh 2.6870 0.0015 14.6374
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0271 3.8803 12.4404
15 Rh 4.0292 2.3263 14.6374
16 C 0.0000 0.0000 16.7136
17 O 0.0000 0.0000 17.8899
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 01:09:01 -117.629133 3 11
iter: 2 01:09:11 -1.9 -802.732582 55 26
iter: 3 01:09:21 -0.4 -250.592272 33 27
iter: 4 01:09:37 -0.9 -178.197984 3 37
iter: 5 01:09:47 -1.0 -129.087934 19 34
iter: 6 01:10:04 -1.4 -117.280887 7 25
iter: 7 01:10:13 -2.0 -116.975907 3 12
iter: 8 01:10:22 -2.6 -116.999513 3 10
iter: 9 01:10:32 -2.4 -116.972748 3 6
iter: 10 01:10:41 -2.7 -116.971293 2 4
iter: 11 01:10:50 -2.7 -116.967754 2 4
iter: 12 01:10:59 -2.7 -116.958315 2 4
iter: 13 01:11:08 -2.9 -116.954801 2 3
iter: 14 01:11:18 -2.9 -116.953077 2 3
iter: 15 01:11:27 -3.0 -116.952683 2 2
iter: 16 01:11:36 -3.0 -116.952068 2 3
iter: 17 01:11:45 -3.0 -116.952241 2 3
iter: 18 01:11:54 -3.0 -116.950022 2 3
iter: 19 01:12:04 -3.0 -116.947029 2 4
iter: 20 01:12:13 -3.1 -116.946893 2 1
iter: 21 01:12:22 -3.1 -116.945284 2 3
iter: 22 01:12:31 -3.3 -116.943465 2 4
iter: 23 01:12:40 -3.5 -116.943407 2 3
iter: 24 01:12:49 -3.3 -116.942666 2 3
iter: 25 01:12:59 -3.3 -116.942569 2 2
iter: 26 01:13:08 -3.3 -116.942267 2 3
iter: 27 01:13:17 -3.5 -116.941716 2 3
iter: 28 01:13:26 -3.7 -116.941617 2 2
iter: 29 01:13:35 -4.1 -116.941539 2 2
------------------------------------
Converged After 29 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -145.873533
Potential: +106.418907
External: +0.000000
XC: -79.159383
Entropy (-ST): -0.848831
Local: +2.096886
-------------------------
Free Energy: -117.365954
Zero Kelvin: -116.941539
Fermi Level: -5.06140
Total Charge: -0.000000 electrons
Dipole Moment: [-10.44660598 -6.03135077 -0.10445565]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.29662
1 Rh -0.09266 -0.05350 0.41519
2 Rh 0.00000 -0.00752 -0.00469
3 Rh 0.00000 0.00000 -0.00738
4 Rh -0.03370 0.01946 -0.30179
5 Rh 0.00000 0.10699 0.41519
6 Rh 0.00651 0.00376 -0.00469
7 Rh -0.00705 0.00407 0.00730
8 Rh 0.00000 -0.03891 -0.30179
9 Rh 0.09266 -0.05350 0.41519
10 Rh 0.00000 0.00000 -0.01107
11 Rh 0.00000 -0.00815 0.00730
12 Rh 0.03370 0.01946 -0.30179
13 Rh -0.00000 0.00000 -0.13673
14 Rh -0.00651 0.00376 -0.00469
15 Rh 0.00705 0.00407 0.00730
16 C 0.00000 0.00000 0.00159
17 O 0.00000 0.00000 0.00187
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5472 12.4404
3 Rh 0.0000 -0.0000 14.8573
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3471 3.8804 12.4404
7 Rh 1.3444 2.3265 14.6377
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4071
11 Rh 2.6870 0.0010 14.6377
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0269 3.8804 12.4404
15 Rh 4.0296 2.3265 14.6377
16 C 0.0000 0.0000 16.7132
17 O 0.0000 0.0000 17.8895
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 01:14:13 -117.314082 3 10
iter: 2 01:14:23 -2.0 -529.855890 46 25
iter: 3 01:14:33 -0.5 -199.112562 28 22
iter: 4 01:14:49 -1.0 -130.761609 16 20
iter: 5 01:15:06 -1.3 -117.110121 8 28
iter: 6 01:15:16 -2.2 -117.117540 4 22
iter: 7 01:15:25 -2.3 -117.039233 4 19
iter: 8 01:15:34 -2.3 -116.953918 3 8
iter: 9 01:15:44 -2.9 -116.958268 2 4
iter: 10 01:15:53 -2.9 -116.958603 2 4
iter: 11 01:16:02 -2.8 -116.954967 2 4
iter: 12 01:16:12 -2.9 -116.950804 2 4
iter: 13 01:16:21 -3.0 -116.949329 2 3
iter: 14 01:16:30 -3.1 -116.948179 2 2
iter: 15 01:16:39 -3.2 -116.947830 2 2
iter: 16 01:16:49 -3.2 -116.947052 2 3
iter: 17 01:16:58 -3.2 -116.945753 2 3
iter: 18 01:17:07 -3.3 -116.944945 2 3
iter: 19 01:17:17 -3.3 -116.944119 1 3
iter: 20 01:17:26 -3.4 -116.943541 2 3
iter: 21 01:17:35 -3.5 -116.943035 2 2
iter: 22 01:17:44 -3.5 -116.942993 2 3
iter: 23 01:17:54 -3.6 -116.942648 2 2
iter: 24 01:18:03 -3.7 -116.942104 2 3
iter: 25 01:18:12 -3.9 -116.941723 2 3
iter: 26 01:18:22 -4.3 -116.941616 2 2
------------------------------------
Converged After 26 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -146.078577
Potential: +106.628643
External: +0.000000
XC: -79.163293
Entropy (-ST): -0.848863
Local: +2.096043
-------------------------
Free Energy: -117.366047
Zero Kelvin: -116.941616
Fermi Level: -5.05707
Total Charge: -0.000000 electrons
Dipole Moment: [-10.42442413 -6.01854408 -0.10565807]
Forces in eV/Ang:
0 Rh 0.00000 0.00000 -0.29496
1 Rh -0.09317 -0.05379 0.41391
2 Rh -0.00000 -0.00211 -0.00066
3 Rh 0.00000 -0.00000 -0.00068
4 Rh -0.03367 0.01944 -0.30039
5 Rh 0.00000 0.10759 0.41391
6 Rh 0.00183 0.00106 -0.00066
7 Rh 0.00212 -0.00122 -0.00237
8 Rh 0.00000 -0.03888 -0.30039
9 Rh 0.09317 -0.05379 0.41391
10 Rh 0.00000 0.00000 0.00178
11 Rh 0.00000 0.00244 -0.00237
12 Rh 0.03367 0.01944 -0.30039
13 Rh -0.00000 0.00000 -0.13681
14 Rh -0.00183 0.00106 -0.00066
15 Rh -0.00212 -0.00122 -0.00237
16 C 0.00000 0.00000 -0.00517
17 O -0.00000 0.00000 0.00228
Using default value for grid spacing.
Memory estimate
---------------
Process memory now: 155.37 MiB
Calculator 23.57 MiB
Density 3.43 MiB
Arrays 0.77 MiB
Localized functions 0.09 MiB
Mixer 2.57 MiB
Hamiltonian 1.09 MiB
Arrays 0.50 MiB
XC 0.00 MiB
Poisson 0.58 MiB
vbar 0.01 MiB
Wavefunctions 19.05 MiB
C [qnM] 5.40 MiB
S, T [2 x qmm] 10.80 MiB
P [aqMi] 0.00 MiB
TCI 0.00 MiB
BasisFunctions 2.85 MiB
Eigensolver 0.00 MiB
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5472 12.4404
3 Rh 0.0000 -0.0000 14.8573
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3471 3.8804 12.4404
7 Rh 1.3444 2.3265 14.6377
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4071
11 Rh 2.6870 0.0010 14.6377
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0269 3.8804 12.4404
15 Rh 4.0296 2.3265 14.6377
16 C 0.0000 0.0000 16.7132
17 O 0.0000 0.0000 17.8895
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Ghost setup for Rh
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -3068.481493
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 10
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 01:18:54 -14.090713 0 29
iter: 2 01:19:04 -1.0 -13.977375 0 21
iter: 3 01:19:13 -1.3 -13.939840 0 28
iter: 4 01:19:22 -1.4 -13.889526 0 8
iter: 5 01:19:31 -2.4 -13.889075 0 6
iter: 6 01:19:40 -2.9 -13.888970 0 4
iter: 7 01:19:49 -3.2 -13.888924 0 3
iter: 8 01:19:58 -4.3 -13.888911 0 2
------------------------------------
Converged After 8 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -3068.481493)
-------------------------
Kinetic: +8.027394
Potential: -11.956706
External: +0.000000
XC: -10.208539
Entropy (-ST): -0.000000
Local: +0.248940
-------------------------
Free Energy: -13.888911
Zero Kelvin: -13.888911
Fermi Level: -5.05707
Total Charge: -0.000000 electrons
Dipole Moment: [-6.048613 -3.49216834 0.07921187]
Using default value for grid spacing.
Memory estimate
---------------
Process memory now: 155.37 MiB
Calculator 28.84 MiB
Density 8.31 MiB
Arrays 0.77 MiB
Localized functions 4.97 MiB
Mixer 2.57 MiB
Hamiltonian 1.46 MiB
Arrays 0.50 MiB
XC 0.00 MiB
Poisson 0.58 MiB
vbar 0.38 MiB
Wavefunctions 19.07 MiB
C [qnM] 5.40 MiB
S, T [2 x qmm] 10.80 MiB
P [aqMi] 0.02 MiB
TCI 0.00 MiB
BasisFunctions 2.85 MiB
Eigensolver 0.00 MiB
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5472 12.4404
3 Rh 0.0000 -0.0000 14.8573
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3471 3.8804 12.4404
7 Rh 1.3444 2.3265 14.6377
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4071
11 Rh 2.6870 0.0010 14.6377
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0269 3.8804 12.4404
15 Rh 4.0296 2.3265 14.6377
16 C 0.0000 0.0000 16.7132
17 O 0.0000 0.0000 17.8895
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
Ghost setup for C
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
Ghost setup for O
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2082155.089055
Total number of cores used: 16
Domain Decomposition: 1 x 2 x 8
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 01:20:06 -110.780129 19 63
iter: 2 01:20:17 -1.1 -191.847508 50 53
iter: 3 01:20:27 -0.9 -643.996540 95 55
iter: 4 01:20:37 -0.4 -240.283102 18 33
iter: 5 01:20:54 -0.8 -498.382224 65 57
iter: 6 01:21:04 -0.6 -329.919320 32 49
iter: 7 01:21:14 -0.7 -128.726265 23 38
iter: 8 01:21:24 -1.2 -116.659677 11 33
iter: 9 01:21:34 -1.2 -102.589978 4 14
iter: 10 01:21:43 -1.7 -102.292092 3 11
iter: 11 01:21:53 -1.7 -111.698734 3 14
iter: 12 01:22:02 -1.3 -102.595357 3 14
iter: 13 01:22:12 -1.7 -104.956231 4 21
iter: 14 01:22:21 -1.5 -105.935796 4 15
iter: 15 01:22:31 -1.5 -105.860482 4 20
iter: 16 01:22:41 -1.5 -104.689636 4 21
iter: 17 01:22:50 -1.6 -104.450960 3 15
iter: 18 01:23:00 -1.6 -105.032529 3 16
iter: 19 01:23:10 -1.5 -103.228727 5 25
iter: 20 01:23:26 -1.7 -101.989916 3 15
iter: 21 01:23:36 -1.9 -101.724968 3 9
iter: 22 01:23:45 -2.0 -101.703078 3 10
iter: 23 01:23:55 -2.0 -101.733661 6 27
iter: 24 01:24:05 -1.9 -101.251472 5 23
iter: 25 01:24:15 -2.3 -101.457553 6 27
iter: 26 01:24:24 -2.1 -101.443136 4 21
iter: 27 01:24:34 -2.1 -101.462953 3 5
iter: 28 01:24:43 -2.1 -101.237042 7 30
iter: 29 01:24:53 -2.4 -101.280517 3 14
iter: 30 01:25:02 -2.3 -101.353716 3 12
iter: 31 01:25:12 -2.2 -101.298788 2 5
iter: 32 01:25:21 -2.2 -101.207599 3 8
iter: 33 01:25:31 -2.7 -101.204928 3 5
iter: 34 01:25:40 -2.8 -101.204837 3 11
iter: 35 01:25:50 -2.8 -101.202488 3 6
iter: 36 01:25:59 -2.9 -101.202454 3 16
iter: 37 01:26:09 -3.0 -101.199848 3 9
iter: 38 01:26:18 -3.3 -101.199623 3 10
iter: 39 01:26:28 -3.5 -101.199653 3 8
iter: 40 01:26:37 -3.5 -101.199483 3 4
iter: 41 01:26:47 -3.5 -101.198362 3 5
iter: 42 01:26:56 -3.8 -101.196593 2 3
iter: 43 01:27:05 -4.1 -101.196435 2 2
------------------------------------
Converged After 43 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2082155.089055)
-------------------------
Kinetic: -160.444603
Potential: +123.342058
External: +0.000000
XC: -65.376931
Entropy (-ST): -0.938560
Local: +1.752320
-------------------------
Free Energy: -101.665715
Zero Kelvin: -101.196435
Fermi Level: -4.89715
Total Charge: -0.000000 electrons
Dipole Moment: [-4.27513606 -2.46825095 -0.03683682]
Memory usage: 155.37 MB
============================================================
Timing: incl. excl.
============================================================
Initialization: 135.194 28.433 0.5% |
Basic WFS set positions: 0.208 0.207 0.0% |
Redistribute: 0.001 0.001 0.0% |
Basis functions set positions: 0.710 0.710 0.0% |
Calculate density matrix: 1.189 1.189 0.0% |
Construct density: 0.001 0.001 0.0% |
Hamiltonian: 12.342 0.002 0.0% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 5.393 5.393 0.1% |
Hartree integrate/restrict: 0.046 0.046 0.0% |
Initialize Hamiltonian: 0.013 0.013 0.0% |
Poisson: 6.292 6.292 0.1% |
XC 3D grid: 0.587 0.587 0.0% |
vbar: 0.010 0.010 0.0% |
Redistribute: 0.003 0.003 0.0% |
Symmetrize density: 85.244 85.244 1.6% ||
TCI: Calculate S, T, P: 3.573 3.573 0.1% |
TCI: Evaluate splines: 3.492 3.492 0.1% |
LCAO forces: 41.479 1.277 0.0% |
Atomic Hamiltonian force: 0.000 0.000 0.0% |
Initial: 3.173 0.000 0.0% |
Get density matrix: 3.172 3.172 0.1% |
Paw correction: 0.013 0.013 0.0% |
Potential: 0.099 0.099 0.0% |
TCI derivative: 36.916 36.916 0.7% |
Wait for sum: 0.000 0.000 0.0% |
SCF-cycle: 4736.823 3.255 0.1% |
Density: 3661.274 0.014 0.0% |
Atomic density matrices: 3.515 3.515 0.1% |
Mix: 2.646 2.646 0.1% |
Multipole moments: 0.645 0.645 0.0% |
Normalize: 0.060 0.060 0.0% |
Pseudo density: 3654.393 0.137 0.0% |
Calculate density matrix: 47.022 47.022 0.9% |
Construct density: 0.042 0.042 0.0% |
Symmetrize density: 3607.192 3607.192 69.2% |---------------------------|
Hamiltonian: 314.505 0.069 0.0% |
Atomic: 0.004 0.004 0.0% |
Communicate energies: 182.247 182.247 3.5% ||
Hartree integrate/restrict: 1.483 1.483 0.0% |
Poisson: 111.418 111.418 2.1% ||
XC 3D grid: 19.119 19.119 0.4% |
vbar: 0.166 0.166 0.0% |
LCAO eigensolver: 757.790 3.455 0.1% |
Atomic Hamiltonian: 0.017 0.017 0.0% |
Calculate projections: 0.032 0.032 0.0% |
Distribute overlap matrix: 480.804 480.804 9.2% |---|
Orbital Layouts: 270.048 270.048 5.2% |-|
Potential matrix: 0.132 0.132 0.0% |
Sum over cells: 3.301 3.301 0.1% |
Other: 297.673 297.673 5.7% |-|
============================================================
Total: 5211.168 100.0%
============================================================
date: Mon Sep 2 01:27:05 2013
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.0.8965
|___|_|
User: gjenness at compute-0-11.local
Date: Mon Sep 2 21:12:50 2013
Arch: x86_64
Pid: 574
Dir: /home/gjenness/programs/gpaw-0.9.0.8965/build/lib.linux-x86_64-x86_64-2.7/gpaw
ase: /home/gjenness/programs/ase/ase (version 3.6.1)
numpy: /share/apps/lib/python2.7/site-packages/numpy (version 1.7.1)
units: Angstrom and eV
cores: 24
Using default value for grid spacing.
Memory estimate
---------------
Process memory now: 61.87 MiB
Calculator 24.79 MiB
Density 5.68 MiB
Arrays 0.53 MiB
Localized functions 3.37 MiB
Mixer 1.78 MiB
Hamiltonian 1.00 MiB
Arrays 0.34 MiB
XC 0.00 MiB
Poisson 0.39 MiB
vbar 0.26 MiB
Wavefunctions 18.11 MiB
C [qnM] 5.40 MiB
S, T [2 x qmm] 10.80 MiB
P [aqMi] 0.02 MiB
TCI 0.00 MiB
BasisFunctions 1.90 MiB
Eigensolver 0.00 MiB
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh 0.0000 1.5513 12.3879
3 Rh 0.0000 0.0000 14.5818
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3435 3.8784 12.3879
7 Rh 1.3435 2.3270 14.5818
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3879
11 Rh 2.6870 0.0000 14.5818
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0305 3.8784 12.3879
15 Rh 4.0305 2.3270 14.5818
16 C 0.0000 0.0000 16.3818
17 O 0.0000 0.0000 17.5218
O
C Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:12:58 -134.250032 3 64
iter: 2 21:13:07 -1.1 -4446.650411 94 53
iter: 3 21:13:19 -0.2 -1042.071097 99 57
iter: 4 21:13:27 -0.4 -618.019034 17 42
iter: 5 21:13:38 -0.5 -355.559279 7 44
iter: 6 21:13:47 -0.7 -400.931504 5 43
iter: 7 21:13:58 -0.6 -323.788381 33 44
iter: 8 21:14:09 -0.8 -237.710451 21 49
iter: 9 21:14:21 -0.9 -223.382902 19 42
iter: 10 21:14:32 -0.9 -144.034317 20 29
iter: 11 21:14:43 -1.2 -138.184482 10 30
iter: 12 21:14:54 -1.2 -134.619307 2 17
iter: 13 21:15:00 -1.3 -132.912557 3 17
iter: 14 21:15:07 -1.3 -135.122578 4 11
iter: 15 21:15:15 -1.3 -128.528029 8 33
iter: 16 21:15:21 -1.4 -125.921758 5 26
iter: 17 21:15:32 -1.4 -126.784832 3 11
iter: 18 21:15:43 -1.4 -138.596081 5 16
iter: 19 21:15:50 -1.3 -138.953799 4 18
iter: 20 21:15:58 -1.2 -138.106478 3 16
iter: 21 21:16:05 -1.3 -128.197532 5 31
iter: 22 21:16:12 -1.4 -121.898242 5 29
iter: 23 21:16:22 -1.5 -122.204627 2 6
iter: 24 21:16:29 -1.5 -118.303380 3 16
iter: 25 21:16:36 -1.6 -117.631577 3 13
iter: 26 21:16:42 -1.7 -117.784546 3 6
iter: 27 21:16:49 -1.7 -117.119068 6 27
iter: 28 21:17:00 -1.9 -116.882416 3 10
iter: 29 21:17:06 -2.0 -116.898954 2 4
iter: 30 21:17:13 -2.0 -116.755078 3 15
iter: 31 21:17:20 -2.2 -116.832357 5 26
iter: 32 21:17:27 -2.1 -116.978630 4 19
iter: 33 21:17:37 -2.0 -116.734377 3 6
iter: 34 21:17:48 -2.2 -116.727508 3 8
iter: 35 21:17:55 -2.2 -116.698094 2 5
iter: 36 21:18:01 -2.3 -116.664951 3 9
iter: 37 21:18:08 -2.4 -116.642068 3 7
iter: 38 21:18:15 -2.4 -116.618300 3 10
iter: 39 21:18:21 -2.6 -116.611709 3 6
iter: 40 21:18:32 -2.8 -116.610121 2 4
iter: 41 21:18:38 -2.8 -116.611387 2 4
iter: 42 21:18:44 -2.7 -116.605234 3 4
iter: 43 21:18:51 -2.8 -116.600529 3 9
iter: 44 21:18:58 -3.1 -116.600697 2 3
iter: 45 21:19:04 -3.2 -116.600583 3 5
iter: 46 21:19:10 -3.5 -116.601789 2 3
iter: 47 21:19:16 -3.5 -116.603187 2 3
iter: 48 21:19:23 -3.6 -116.603095 2 3
iter: 49 21:19:29 -3.8 -116.603407 2 3
iter: 50 21:19:35 -3.8 -116.603928 2 3
iter: 51 21:19:41 -3.9 -116.603667 2 3
iter: 52 21:19:48 -4.1 -116.603413 2 3
------------------------------------
Converged After 52 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -109.649787
Potential: +75.725247
External: +0.000000
XC: -84.401956
Entropy (-ST): -0.838912
Local: +2.142538
-------------------------
Free Energy: -117.022869
Zero Kelvin: -116.603413
Fermi Level: -4.97358
Total Charge: -0.000000 electrons
Dipole Moment: [-10.40326797 -6.00632956 -0.06640172]
Forces in eV/Ang:
0 Rh 0.00000 0.00000 -0.33022
1 Rh -0.02398 -0.01385 0.09516
2 Rh -0.00000 0.18865 -0.17980
3 Rh 0.00000 -0.00000 -0.44432
4 Rh -0.02050 0.01184 -0.32648
5 Rh 0.00000 0.02769 0.09516
6 Rh -0.16337 -0.09432 -0.17980
7 Rh -0.03173 0.01832 0.21306
8 Rh 0.00000 -0.02367 -0.32648
9 Rh 0.02398 -0.01385 0.09516
10 Rh 0.00000 0.00000 -0.09825
11 Rh 0.00000 -0.03664 0.21306
12 Rh 0.02050 0.01184 -0.32648
13 Rh -0.00000 0.00000 -0.60495
14 Rh 0.16337 -0.09432 -0.17980
15 Rh 0.03173 0.01832 0.21306
16 C 0.00000 0.00000 -2.19365
17 O -0.00000 0.00000 4.32590
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5531 12.3862
3 Rh 0.0000 -0.0000 14.5777
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3420 3.8775 12.3862
7 Rh 1.3432 2.3272 14.5838
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3870
11 Rh 2.6870 -0.0003 14.5838
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0320 3.8775 12.3862
15 Rh 4.0308 2.3272 14.5838
16 C 0.0000 0.0000 16.3615
17 O -0.0000 0.0000 17.5618
O
C Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:20:15 -389.506456 64 48
iter: 2 21:20:27 -0.6 -22731.560432 4 69
iter: 3 21:20:35 +0.0 -8740.895968 410 60
iter: 4 21:20:44 -0.1 -2737.366327 4 65
iter: 5 21:20:52 -0.2 -861.331416 90 52
iter: 6 21:21:01 -0.5 -899.224576 138 61
iter: 7 21:21:13 -0.4 -740.184528 41 51
iter: 8 21:21:24 -0.4 -1134.837947 18 41
iter: 9 21:21:32 -0.3 -1102.234985 3 16
iter: 10 21:21:39 -0.3 -329.910288 10 46
iter: 11 21:21:48 -0.7 -365.009937 19 46
iter: 12 21:21:56 -0.7 -261.463148 12 17
iter: 13 21:22:04 -0.8 -241.040732 22 42
iter: 14 21:22:15 -0.9 -162.747783 13 30
iter: 15 21:22:23 -1.0 -161.862195 3 6
iter: 16 21:22:29 -1.0 -165.139444 4 16
iter: 17 21:22:36 -1.0 -161.382532 3 7
iter: 18 21:22:43 -1.0 -178.173980 22 38
iter: 19 21:22:55 -1.0 -176.714305 31 46
iter: 20 21:23:06 -1.0 -166.443682 6 15
iter: 21 21:23:13 -1.0 -176.211745 8 28
iter: 22 21:23:24 -1.0 -147.421796 3 31
iter: 23 21:23:31 -1.1 -139.371660 3 23
iter: 24 21:23:38 -1.2 -151.068358 8 21
iter: 25 21:23:46 -1.1 -134.525789 5 32
iter: 26 21:23:53 -1.2 -128.627331 5 28
iter: 27 21:24:00 -1.3 -121.257926 5 28
iter: 28 21:24:07 -1.5 -122.688704 3 9
iter: 29 21:24:13 -1.4 -122.978140 3 7
iter: 30 21:24:20 -1.4 -119.413368 3 13
iter: 31 21:24:31 -1.5 -117.646559 3 18
iter: 32 21:24:38 -1.7 -118.461500 3 13
iter: 33 21:24:44 -1.6 -118.981226 3 14
iter: 34 21:24:51 -1.6 -119.016625 3 10
iter: 35 21:24:58 -1.6 -119.876630 5 20
iter: 36 21:25:05 -1.6 -119.595808 4 19
iter: 37 21:25:12 -1.6 -120.844793 6 26
iter: 38 21:25:19 -1.5 -121.048448 3 9
iter: 39 21:25:26 -1.5 -122.215102 4 20
iter: 40 21:25:32 -1.5 -123.410918 4 16
iter: 41 21:25:39 -1.5 -123.692615 4 23
iter: 42 21:25:46 -1.4 -123.965783 3 8
iter: 43 21:25:53 -1.4 -117.895569 6 23
iter: 44 21:26:04 -1.7 -118.060968 4 19
iter: 45 21:26:11 -1.7 -117.373586 7 28
iter: 46 21:26:22 -1.8 -116.930622 2 8
iter: 47 21:26:28 -2.0 -117.065918 3 12
iter: 48 21:26:35 -1.9 -117.060992 3 6
iter: 49 21:26:42 -1.9 -118.094139 4 20
iter: 50 21:26:48 -1.7 -118.423381 3 9
iter: 51 21:26:55 -1.7 -118.228334 4 18
iter: 52 21:27:02 -1.7 -119.662870 5 25
iter: 53 21:27:09 -1.6 -120.312445 3 18
iter: 54 21:27:16 -1.6 -120.753911 3 6
iter: 55 21:27:23 -1.6 -129.927291 7 24
iter: 56 21:27:30 -1.4 -130.670132 3 15
iter: 57 21:27:38 -1.4 -124.522359 6 30
iter: 58 21:27:44 -1.5 -120.547976 3 16
iter: 59 21:27:51 -1.7 -118.657608 3 10
iter: 60 21:27:58 -1.7 -118.116269 4 21
iter: 61 21:28:05 -1.8 -117.537638 3 7
iter: 62 21:28:15 -1.9 -117.215394 3 9
iter: 63 21:28:22 -2.0 -117.605820 2 10
iter: 64 21:28:28 -1.9 -117.971562 3 7
iter: 65 21:28:35 -1.8 -117.993289 3 7
iter: 66 21:28:42 -1.8 -118.356740 3 9
iter: 67 21:28:48 -1.8 -118.448751 3 7
iter: 68 21:28:55 -1.8 -118.433829 3 6
iter: 69 21:29:01 -1.8 -117.726017 3 9
iter: 70 21:29:08 -1.9 -117.288773 3 9
iter: 71 21:29:15 -2.0 -117.049041 2 6
iter: 72 21:29:21 -2.1 -116.874471 3 6
iter: 73 21:29:28 -2.2 -116.776245 3 5
iter: 74 21:29:34 -2.3 -116.669321 3 6
iter: 75 21:29:41 -2.6 -116.680557 2 6
iter: 76 21:29:47 -2.5 -116.683609 2 5
iter: 77 21:29:54 -2.5 -116.680854 2 4
iter: 78 21:30:00 -2.5 -116.677553 2 5
iter: 79 21:30:07 -2.5 -116.672012 2 4
iter: 80 21:30:13 -2.5 -116.639095 2 6
iter: 81 21:30:20 -2.7 -116.632671 2 5
iter: 82 21:30:26 -2.9 -116.629210 2 4
iter: 83 21:30:33 -2.9 -116.631033 2 5
iter: 84 21:30:43 -2.7 -116.626992 2 4
iter: 85 21:30:50 -2.8 -116.623435 2 5
iter: 86 21:31:00 -3.0 -116.623401 2 4
iter: 87 21:31:07 -3.3 -116.625304 2 5
iter: 88 21:31:14 -4.0 -116.625926 2 3
iter: 89 21:31:20 -3.6 -116.626373 2 3
iter: 90 21:31:26 -3.6 -116.626057 2 3
iter: 91 21:31:33 -4.0 -116.625622 2 3
iter: 92 21:31:39 -4.4 -116.625397 2 2
------------------------------------
Converged After 92 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -115.306867
Potential: +80.123857
External: +0.000000
XC: -83.176776
Entropy (-ST): -0.838937
Local: +2.153858
-------------------------
Free Energy: -117.044866
Zero Kelvin: -116.625397
Fermi Level: -5.18008
Total Charge: -0.000000 electrons
Dipole Moment: [-10.4456868 -6.03082009 -0.16547086]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.33067
1 Rh -0.02348 -0.01356 0.08783
2 Rh 0.00000 0.15543 -0.16264
3 Rh 0.00000 -0.00000 -0.69178
4 Rh -0.02176 0.01256 -0.32742
5 Rh 0.00000 0.02711 0.08783
6 Rh -0.13460 -0.07771 -0.16264
7 Rh -0.02611 0.01508 0.19622
8 Rh 0.00000 -0.02513 -0.32742
9 Rh 0.02348 -0.01356 0.08783
10 Rh 0.00000 0.00000 -0.06576
11 Rh 0.00000 -0.03015 0.19622
12 Rh 0.02176 0.01256 -0.32742
13 Rh 0.00000 0.00000 -0.63812
14 Rh 0.13460 -0.07771 -0.16264
15 Rh 0.02611 0.01508 0.19622
16 C 0.00000 0.00000 4.22858
17 O 0.00000 0.00000 -1.82597
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5587 12.3806
3 Rh 0.0000 -0.0000 14.5587
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3371 3.8747 12.3806
7 Rh 1.3423 2.3277 14.5905
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3843
11 Rh 2.6870 -0.0014 14.5905
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0369 3.8747 12.3806
15 Rh 4.0317 2.3277 14.5905
16 C 0.0000 0.0000 16.4015
17 O -0.0000 0.0000 17.5968
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:32:06 -117.584817 4 16
iter: 2 21:32:13 -1.8 -860.571834 44 29
iter: 3 21:32:25 -0.4 -305.419688 17 28
iter: 4 21:32:36 -0.8 -190.974708 12 32
iter: 5 21:32:47 -1.0 -131.999451 21 35
iter: 6 21:32:58 -1.3 -117.250760 6 29
iter: 7 21:33:06 -2.0 -117.859241 7 29
iter: 8 21:33:13 -1.7 -117.066441 5 24
iter: 9 21:33:20 -2.0 -116.756395 3 9
iter: 10 21:33:31 -2.5 -116.736752 2 5
iter: 11 21:33:37 -2.6 -116.748709 2 5
iter: 12 21:33:44 -2.5 -116.744577 2 5
iter: 13 21:33:50 -2.6 -116.717615 3 5
iter: 14 21:34:01 -2.8 -116.715761 2 5
iter: 15 21:34:07 -2.8 -116.731348 2 5
iter: 16 21:34:14 -2.6 -116.735274 2 4
iter: 17 21:34:20 -2.6 -116.724950 2 4
iter: 18 21:34:27 -2.6 -116.703001 2 5
iter: 19 21:34:33 -2.9 -116.707901 2 5
iter: 20 21:34:40 -2.8 -116.701578 2 4
iter: 21 21:34:46 -2.9 -116.695119 2 5
iter: 22 21:34:53 -3.0 -116.694945 2 4
iter: 23 21:34:59 -3.1 -116.695170 2 3
iter: 24 21:35:06 -3.2 -116.695818 2 2
iter: 25 21:35:12 -3.1 -116.696759 2 4
iter: 26 21:35:19 -3.1 -116.696862 2 3
iter: 27 21:35:25 -3.1 -116.696559 2 3
iter: 28 21:35:32 -3.2 -116.695838 2 4
iter: 29 21:35:38 -3.2 -116.696828 2 3
iter: 30 21:35:45 -3.3 -116.696626 2 3
iter: 31 21:35:51 -3.8 -116.696429 2 3
iter: 32 21:35:57 -3.8 -116.696782 1 2
iter: 33 21:36:04 -4.4 -116.696702 2 2
------------------------------------
Converged After 33 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -119.380264
Potential: +83.531875
External: +0.000000
XC: -82.566530
Entropy (-ST): -0.842290
Local: +2.139362
-------------------------
Free Energy: -117.117847
Zero Kelvin: -116.696702
Fermi Level: -5.10348
Total Charge: -0.000000 electrons
Dipole Moment: [-10.46587293 -6.04247455 -0.12890051]
Forces in eV/Ang:
0 Rh 0.00000 0.00000 -0.33252
1 Rh -0.01811 -0.01045 0.05997
2 Rh 0.00000 0.01751 -0.04233
3 Rh 0.00000 -0.00000 0.86861
4 Rh -0.01390 0.00803 -0.33180
5 Rh 0.00000 0.02091 0.05997
6 Rh -0.01516 -0.00875 -0.04233
7 Rh -0.00495 0.00286 0.12183
8 Rh 0.00000 -0.01606 -0.33180
9 Rh 0.01811 -0.01045 0.05997
10 Rh 0.00000 0.00000 0.05274
11 Rh 0.00000 -0.00571 0.12183
12 Rh 0.01390 0.00803 -0.33180
13 Rh -0.00000 0.00000 -0.70986
14 Rh 0.01516 -0.00875 -0.04233
15 Rh 0.00495 0.00286 0.12183
16 C 0.00000 0.00000 2.28345
17 O 0.00000 -0.00000 -1.57544
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5624 12.3759
3 Rh 0.0000 -0.0000 14.5987
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3339 3.8728 12.3759
7 Rh 1.3415 2.3281 14.5997
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3854
11 Rh 2.6870 -0.0023 14.5997
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0401 3.8728 12.3759
15 Rh 4.0325 2.3281 14.5997
16 C 0.0000 0.0000 16.4391
17 O -0.0000 -0.0000 17.6218
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:36:31 -116.833339 4 18
iter: 2 21:36:38 -2.3 -192.706096 23 34
iter: 3 21:36:46 -1.0 -123.354552 13 19
iter: 4 21:36:54 -1.5 -116.814685 10 33
iter: 5 21:37:01 -2.4 -116.865050 2 6
iter: 6 21:37:08 -2.4 -116.783945 3 11
iter: 7 21:37:18 -2.9 -116.816830 2 7
iter: 8 21:37:25 -2.4 -116.773717 3 7
iter: 9 21:37:32 -3.0 -116.780042 2 6
iter: 10 21:37:38 -2.7 -116.772090 2 6
iter: 11 21:37:45 -3.1 -116.774687 2 4
iter: 12 21:37:51 -3.0 -116.776628 2 4
iter: 13 21:37:57 -2.9 -116.775679 2 3
iter: 14 21:38:04 -2.9 -116.771909 2 4
iter: 15 21:38:10 -3.0 -116.769202 2 3
iter: 16 21:38:17 -3.2 -116.766546 2 3
iter: 17 21:38:23 -3.4 -116.765437 2 3
iter: 18 21:38:30 -3.6 -116.765044 2 2
iter: 19 21:38:36 -3.7 -116.764844 2 3
iter: 20 21:38:43 -3.7 -116.764543 2 3
iter: 21 21:38:49 -3.9 -116.764078 2 3
iter: 22 21:38:55 -4.4 -116.764293 2 2
------------------------------------
Converged After 22 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -122.428535
Potential: +86.275482
External: +0.000000
XC: -82.323067
Entropy (-ST): -0.841372
Local: +2.132513
-------------------------
Free Energy: -117.184979
Zero Kelvin: -116.764293
Fermi Level: -5.06897
Total Charge: -0.000000 electrons
Dipole Moment: [-10.4702624 -6.04500881 -0.11365881]
Forces in eV/Ang:
0 Rh -0.00000 -0.00000 -0.33046
1 Rh -0.01501 -0.00867 0.04725
2 Rh -0.00000 -0.15393 0.20469
3 Rh 0.00000 0.00000 0.47116
4 Rh -0.01672 0.00965 -0.33220
5 Rh 0.00000 0.01733 0.04725
6 Rh 0.13331 0.07696 0.20469
7 Rh 0.00669 -0.00386 0.00165
8 Rh -0.00000 -0.01931 -0.33220
9 Rh 0.01501 -0.00867 0.04725
10 Rh 0.00000 -0.00000 0.14022
11 Rh 0.00000 0.00772 0.00165
12 Rh 0.01672 0.00965 -0.33220
13 Rh -0.00000 0.00000 -0.76289
14 Rh -0.13331 0.07696 0.20469
15 Rh -0.00669 -0.00386 0.00165
16 C 0.00000 0.00000 1.20222
17 O -0.00000 0.00000 -0.44268
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5561 12.3849
3 Rh 0.0000 -0.0000 14.6331
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3394 3.8760 12.3849
7 Rh 1.3415 2.3282 14.6036
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3928
11 Rh 2.6870 -0.0023 14.6036
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0346 3.8760 12.3849
15 Rh 4.0325 2.3282 14.6036
16 C 0.0000 0.0000 16.4791
17 O -0.0000 0.0000 17.6536
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:39:22 -116.966053 3 12
iter: 2 21:39:29 -2.2 -326.751301 31 24
iter: 3 21:39:37 -0.7 -164.288037 20 17
iter: 4 21:39:48 -1.1 -117.885029 12 16
iter: 5 21:39:55 -1.9 -117.157610 7 29
iter: 6 21:40:03 -2.0 -116.856611 5 23
iter: 7 21:40:10 -2.6 -116.842576 3 8
iter: 8 21:40:16 -2.7 -116.825596 3 5
iter: 9 21:40:23 -2.9 -116.837349 2 5
iter: 10 21:40:29 -2.7 -116.835470 2 4
iter: 11 21:40:36 -2.7 -116.817714 2 5
iter: 12 21:40:42 -3.0 -116.814881 2 5
iter: 13 21:40:49 -3.3 -116.815508 2 4
iter: 14 21:40:55 -3.3 -116.815515 2 4
iter: 15 21:41:02 -3.5 -116.815187 2 3
iter: 16 21:41:08 -3.6 -116.815439 2 3
iter: 17 21:41:15 -3.5 -116.814178 2 3
iter: 18 21:41:21 -3.6 -116.814033 2 3
iter: 19 21:41:27 -3.8 -116.814020 2 3
iter: 20 21:41:34 -3.9 -116.813901 2 3
iter: 21 21:41:40 -4.1 -116.813851 2 3
------------------------------------
Converged After 21 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -125.298313
Potential: +88.789517
External: +0.000000
XC: -82.009491
Entropy (-ST): -0.842640
Local: +2.125756
-------------------------
Free Energy: -117.235171
Zero Kelvin: -116.813851
Fermi Level: -5.04384
Total Charge: -0.000000 electrons
Dipole Moment: [-10.38718057 -5.9970415 -0.099612 ]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.32611
1 Rh -0.01582 -0.00913 0.11175
2 Rh 0.00000 -0.02572 0.16690
3 Rh 0.00000 -0.00000 0.44974
4 Rh -0.01838 0.01061 -0.32846
5 Rh -0.00000 0.01827 0.11175
6 Rh 0.02228 0.01286 0.16690
7 Rh 0.00366 -0.00211 0.01226
8 Rh -0.00000 -0.02122 -0.32846
9 Rh 0.01582 -0.00913 0.11175
10 Rh -0.00000 0.00000 0.05387
11 Rh 0.00000 0.00423 0.01226
12 Rh 0.01838 0.01061 -0.32846
13 Rh -0.00000 0.00000 -0.63403
14 Rh -0.02228 0.01286 0.16690
15 Rh -0.00366 -0.00211 0.01226
16 C 0.00000 0.00000 0.22901
17 O 0.00000 -0.00000 0.37282
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5572 12.3946
3 Rh 0.0000 -0.0000 14.6702
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3384 3.8754 12.3946
7 Rh 1.3414 2.3283 14.6083
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3959
11 Rh 2.6870 -0.0025 14.6083
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0356 3.8754 12.3946
15 Rh 4.0327 2.3283 14.6083
16 C 0.0000 0.0000 16.5191
17 O -0.0000 -0.0000 17.6910
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:42:07 -116.959741 3 12
iter: 2 21:42:14 -2.3 -262.021910 24 18
iter: 3 21:42:21 -0.8 -135.635754 18 29
iter: 4 21:42:29 -1.2 -117.686503 10 28
iter: 5 21:42:36 -1.9 -116.869096 3 12
iter: 6 21:42:43 -2.7 -116.915860 3 13
iter: 7 21:42:49 -2.5 -116.871667 3 5
iter: 8 21:42:56 -2.7 -116.856151 3 6
iter: 9 21:43:02 -3.3 -116.857090 2 4
iter: 10 21:43:09 -3.1 -116.856745 2 4
iter: 11 21:43:15 -3.0 -116.855233 2 4
iter: 12 21:43:22 -3.1 -116.853511 2 4
iter: 13 21:43:28 -3.2 -116.853332 2 3
iter: 14 21:43:35 -3.4 -116.853000 2 3
iter: 15 21:43:41 -3.6 -116.852671 2 3
iter: 16 21:43:47 -3.6 -116.852816 2 3
iter: 17 21:43:54 -3.5 -116.852534 2 3
iter: 18 21:44:00 -3.7 -116.852723 2 2
iter: 19 21:44:07 -3.6 -116.852056 2 3
iter: 20 21:44:13 -4.2 -116.852088 2 2
------------------------------------
Converged After 20 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -128.700058
Potential: +91.723129
External: +0.000000
XC: -81.573938
Entropy (-ST): -0.843353
Local: +2.120455
-------------------------
Free Energy: -117.273765
Zero Kelvin: -116.852088
Fermi Level: -5.03304
Total Charge: -0.000000 electrons
Dipole Moment: [-10.39549055 -6.00183927 -0.09424492]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.31842
1 Rh -0.03263 -0.01884 0.17604
2 Rh 0.00000 -0.10265 0.12823
3 Rh -0.00000 -0.00000 0.32437
4 Rh -0.02124 0.01226 -0.32173
5 Rh 0.00000 0.03767 0.17604
6 Rh 0.08890 0.05133 0.12823
7 Rh 0.01710 -0.00987 0.01450
8 Rh 0.00000 -0.02452 -0.32173
9 Rh 0.03263 -0.01884 0.17604
10 Rh 0.00000 0.00000 0.02862
11 Rh -0.00000 0.01975 0.01450
12 Rh 0.02124 0.01226 -0.32173
13 Rh -0.00000 0.00000 -0.55339
14 Rh -0.08890 0.05133 0.12823
15 Rh -0.01710 -0.00987 0.01450
16 C 0.00000 0.00000 -0.07739
17 O 0.00000 -0.00000 0.51452
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5509 12.4026
3 Rh 0.0000 -0.0000 14.7074
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3439 3.8786 12.4026
7 Rh 1.3428 2.3274 14.6149
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.3964
11 Rh 2.6870 -0.0009 14.6149
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0301 3.8786 12.4026
15 Rh 4.0313 2.3274 14.6149
16 C 0.0000 0.0000 16.5591
17 O -0.0000 -0.0000 17.7307
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:44:40 -116.926955 3 12
iter: 2 21:44:46 -2.5 -184.360295 12 18
iter: 3 21:44:54 -1.0 -121.927999 10 25
iter: 4 21:45:02 -1.5 -116.945374 5 25
iter: 5 21:45:09 -2.4 -116.898441 3 14
iter: 6 21:45:16 -2.9 -116.893426 2 6
iter: 7 21:45:22 -2.8 -116.885044 2 5
iter: 8 21:45:28 -3.3 -116.886391 2 5
iter: 9 21:45:35 -3.1 -116.886122 2 4
iter: 10 21:45:41 -3.0 -116.884929 2 4
iter: 11 21:45:48 -3.2 -116.883921 2 3
iter: 12 21:45:54 -3.3 -116.882705 2 3
iter: 13 21:46:01 -3.5 -116.882826 2 3
iter: 14 21:46:07 -3.9 -116.882977 2 3
iter: 15 21:46:13 -4.0 -116.882870 2 3
iter: 16 21:46:20 -4.1 -116.882907 2 2
------------------------------------
Converged After 16 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -132.369310
Potential: +94.864574
External: +0.000000
XC: -81.070036
Entropy (-ST): -0.843562
Local: +2.113646
-------------------------
Free Energy: -117.304688
Zero Kelvin: -116.882907
Fermi Level: -5.03271
Total Charge: -0.000000 electrons
Dipole Moment: [-10.38316707 -5.9947243 -0.09516969]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.31760
1 Rh -0.04277 -0.02469 0.21670
2 Rh 0.00000 0.03227 0.13339
3 Rh 0.00000 -0.00000 0.28739
4 Rh -0.02341 0.01352 -0.31970
5 Rh -0.00000 0.04939 0.21670
6 Rh -0.02795 -0.01614 0.13339
7 Rh -0.00591 0.00341 -0.01703
8 Rh 0.00000 -0.02704 -0.31970
9 Rh 0.04277 -0.02469 0.21670
10 Rh 0.00000 0.00000 0.05163
11 Rh 0.00000 -0.00683 -0.01703
12 Rh 0.02341 0.01352 -0.31970
13 Rh 0.00000 0.00000 -0.44206
14 Rh 0.02795 -0.01614 0.13339
15 Rh 0.00591 0.00341 -0.01703
16 C -0.00000 0.00000 -0.14680
17 O -0.00000 0.00000 0.49475
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5510 12.4134
3 Rh 0.0000 -0.0000 14.7452
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3438 3.8785 12.4134
7 Rh 1.3428 2.3274 14.6190
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4000
11 Rh 2.6870 -0.0008 14.6190
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0302 3.8785 12.4134
15 Rh 4.0312 2.3274 14.6190
16 C -0.0000 0.0000 16.5991
17 O -0.0000 -0.0000 17.7705
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:46:46 -117.873804 3 12
iter: 2 21:46:54 -1.8 -1041.394255 72 41
iter: 3 21:47:05 -0.3 -296.911210 40 36
iter: 4 21:47:13 -0.8 -205.428489 7 34
iter: 5 21:47:24 -1.0 -141.679897 22 36
iter: 6 21:47:32 -1.3 -118.344075 9 24
iter: 7 21:47:39 -1.8 -118.282152 6 26
iter: 8 21:47:50 -1.7 -117.015046 4 21
iter: 9 21:47:56 -2.4 -116.989466 3 5
iter: 10 21:48:02 -2.5 -116.962338 2 5
iter: 11 21:48:09 -2.6 -116.947314 2 4
iter: 12 21:48:15 -2.7 -116.934132 2 4
iter: 13 21:48:22 -2.8 -116.927685 2 4
iter: 14 21:48:28 -2.8 -116.929791 2 4
iter: 15 21:48:35 -2.8 -116.924494 2 4
iter: 16 21:48:41 -2.8 -116.919803 2 4
iter: 17 21:48:47 -2.8 -116.915486 2 4
iter: 18 21:48:54 -2.9 -116.907670 2 4
iter: 19 21:49:00 -3.1 -116.905551 2 4
iter: 20 21:49:07 -3.4 -116.905395 2 4
iter: 21 21:49:13 -3.5 -116.905170 2 3
iter: 22 21:49:20 -3.5 -116.904731 2 4
iter: 23 21:49:26 -3.4 -116.904705 2 3
iter: 24 21:49:32 -3.6 -116.905213 2 3
iter: 25 21:49:39 -3.8 -116.905529 2 2
iter: 26 21:49:45 -3.8 -116.905952 2 3
iter: 27 21:49:52 -3.7 -116.906327 2 2
iter: 28 21:49:58 -3.8 -116.906940 2 3
iter: 29 21:50:04 -4.2 -116.906974 2 1
------------------------------------
Converged After 29 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -135.754873
Potential: +97.785475
External: +0.000000
XC: -80.624950
Entropy (-ST): -0.844925
Local: +2.109837
-------------------------
Free Energy: -117.329437
Zero Kelvin: -116.906974
Fermi Level: -5.03440
Total Charge: -0.000000 electrons
Dipole Moment: [-10.39047937 -5.99894606 -0.09486108]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.30713
1 Rh -0.05821 -0.03361 0.27443
2 Rh 0.00000 -0.01182 0.08370
3 Rh 0.00000 -0.00000 0.22223
4 Rh -0.02632 0.01520 -0.31073
5 Rh 0.00000 0.06721 0.27443
6 Rh 0.01024 0.00591 0.08370
7 Rh 0.00403 -0.00233 0.00658
8 Rh 0.00000 -0.03040 -0.31073
9 Rh 0.05821 -0.03361 0.27443
10 Rh 0.00000 0.00000 0.01966
11 Rh 0.00000 0.00465 0.00658
12 Rh 0.02632 0.01520 -0.31073
13 Rh 0.00000 0.00000 -0.36320
14 Rh -0.01024 0.00591 0.08370
15 Rh -0.00403 -0.00233 0.00658
16 C -0.00000 0.00000 -0.31399
17 O 0.00000 0.00000 0.53061
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5490 12.4229
3 Rh 0.0000 -0.0000 14.7828
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3455 3.8795 12.4229
7 Rh 1.3435 2.3270 14.6250
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4020
11 Rh 2.6870 0.0000 14.6250
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0285 3.8795 12.4229
15 Rh 4.0305 2.3270 14.6250
16 C -0.0000 0.0000 16.6375
17 O -0.0000 -0.0000 17.8105
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:50:32 -369.853558 56 45
iter: 2 21:50:44 -0.6 -22185.951835 4 69
iter: 3 21:50:52 +0.0 -8668.162193 395 58
iter: 4 21:51:01 -0.1 -2563.208810 4 64
iter: 5 21:51:09 -0.2 -968.232987 73 51
iter: 6 21:51:18 -0.5 -967.714473 142 61
iter: 7 21:51:30 -0.4 -662.869004 52 52
iter: 8 21:51:39 -0.4 -1185.353671 15 42
iter: 9 21:51:46 -0.3 -1167.217369 3 15
iter: 10 21:51:54 -0.3 -274.110051 37 30
iter: 11 21:52:02 -0.8 -162.406706 62 51
iter: 12 21:52:11 -1.0 -141.696046 10 34
iter: 13 21:52:19 -1.1 -260.299656 31 26
iter: 14 21:52:30 -0.8 -190.854612 5 37
iter: 15 21:52:37 -1.0 -179.365994 8 31
iter: 16 21:52:44 -1.0 -152.394570 3 32
iter: 17 21:52:51 -1.1 -156.030609 6 23
iter: 18 21:53:02 -1.1 -154.550530 6 27
iter: 19 21:53:14 -1.1 -196.253919 25 38
iter: 20 21:53:22 -0.9 -156.295749 6 29
iter: 21 21:53:29 -1.0 -125.592124 8 38
iter: 22 21:53:36 -1.3 -130.015019 3 11
iter: 23 21:53:42 -1.2 -129.562318 3 5
iter: 24 21:53:53 -1.2 -131.252365 3 14
iter: 25 21:54:00 -1.2 -122.700718 3 23
iter: 26 21:54:11 -1.4 -125.823068 3 11
iter: 27 21:54:21 -1.3 -124.407081 2 8
iter: 28 21:54:28 -1.3 -124.902673 2 7
iter: 29 21:54:35 -1.3 -120.295416 4 19
iter: 30 21:54:45 -1.5 -120.381427 3 14
iter: 31 21:54:56 -1.5 -120.287490 2 7
iter: 32 21:55:06 -1.5 -120.322266 2 4
iter: 33 21:55:13 -1.5 -120.293949 2 5
iter: 34 21:55:24 -1.5 -120.355311 3 5
iter: 35 21:55:34 -1.5 -119.448207 3 10
iter: 36 21:55:41 -1.6 -119.196882 6 26
iter: 37 21:55:49 -1.6 -120.079959 5 24
iter: 38 21:56:00 -1.6 -121.436659 3 8
iter: 39 21:56:10 -1.5 -121.344093 3 14
iter: 40 21:56:21 -1.5 -120.888776 4 19
iter: 41 21:56:28 -1.5 -117.890768 7 30
iter: 42 21:56:36 -1.7 -117.659675 3 14
iter: 43 21:56:42 -1.7 -117.566974 4 19
iter: 44 21:56:49 -1.9 -117.411451 4 17
iter: 45 21:56:56 -2.0 -117.282184 5 23
iter: 46 21:57:07 -2.0 -117.251044 2 5
iter: 47 21:57:17 -2.0 -117.357239 3 16
iter: 48 21:57:28 -2.0 -117.007477 3 9
iter: 49 21:57:35 -2.2 -116.976621 3 10
iter: 50 21:57:41 -2.3 -116.953454 3 11
iter: 51 21:57:48 -2.4 -116.965350 3 16
iter: 52 21:57:59 -2.4 -117.022500 3 11
iter: 53 21:58:05 -2.3 -116.979444 2 5
iter: 54 21:58:12 -2.4 -116.944527 3 15
iter: 55 21:58:19 -2.6 -117.043189 4 17
iter: 56 21:58:25 -2.3 -117.009892 2 5
iter: 57 21:58:36 -2.4 -116.971047 2 5
iter: 58 21:58:42 -2.5 -116.946986 3 6
iter: 59 21:58:49 -2.7 -116.936315 3 6
iter: 60 21:58:59 -3.1 -116.934867 3 5
iter: 61 21:59:10 -3.1 -116.934102 3 4
iter: 62 21:59:16 -3.0 -116.936456 2 4
iter: 63 21:59:23 -2.9 -116.932958 3 5
iter: 64 21:59:29 -3.2 -116.930488 2 4
iter: 65 21:59:40 -3.2 -116.927847 2 4
iter: 66 21:59:46 -3.7 -116.927542 2 3
iter: 67 21:59:53 -3.9 -116.926966 2 3
iter: 68 22:00:00 -4.1 -116.926800 2 3
------------------------------------
Converged After 68 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -138.784290
Potential: +100.334467
External: +0.000000
XC: -80.159140
Entropy (-ST): -0.844907
Local: +2.104617
-------------------------
Free Energy: -117.349253
Zero Kelvin: -116.926800
Fermi Level: -5.03624
Total Charge: -0.000000 electrons
Dipole Moment: [-10.40104631 -6.00504689 -0.09900491]
Forces in eV/Ang:
0 Rh 0.00000 0.00000 -0.30374
1 Rh -0.07065 -0.04079 0.32337
2 Rh 0.00000 0.00789 0.04953
3 Rh -0.00000 0.00000 0.15108
4 Rh -0.02899 0.01674 -0.30691
5 Rh 0.00000 0.08158 0.32337
6 Rh -0.00684 -0.00395 0.04953
7 Rh -0.00012 0.00007 0.00475
8 Rh 0.00000 -0.03348 -0.30691
9 Rh 0.07065 -0.04079 0.32337
10 Rh 0.00000 0.00000 0.01079
11 Rh 0.00000 -0.00014 0.00475
12 Rh 0.02899 0.01674 -0.30691
13 Rh -0.00000 0.00000 -0.27754
14 Rh 0.00684 -0.00395 0.04953
15 Rh 0.00012 0.00007 0.00475
16 C -0.00000 -0.00000 -0.18882
17 O 0.00000 0.00000 0.41463
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5477 12.4306
3 Rh 0.0000 -0.0000 14.8190
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3466 3.8802 12.4306
7 Rh 1.3440 2.3267 14.6306
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4039
11 Rh 2.6870 0.0005 14.6306
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0274 3.8802 12.4306
15 Rh 4.0300 2.3267 14.6306
16 C -0.0000 -0.0000 16.6760
17 O -0.0000 -0.0000 17.8505
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 22:00:28 -117.066066 3 12
iter: 2 22:00:35 -2.2 -253.403172 38 39
iter: 3 22:00:43 -0.9 -137.802686 21 17
iter: 4 22:00:50 -1.3 -121.473598 17 38
iter: 5 22:01:01 -1.6 -117.284545 3 13
iter: 6 22:01:08 -2.1 -117.016812 3 15
iter: 7 22:01:18 -2.4 -116.943528 3 7
iter: 8 22:01:28 -3.0 -116.945426 2 5
iter: 9 22:01:36 -3.0 -116.950774 2 4
iter: 10 22:01:46 -2.8 -116.949497 2 3
iter: 11 22:01:56 -2.9 -116.946592 2 4
iter: 12 22:02:07 -2.9 -116.941001 2 4
iter: 13 22:02:13 -3.1 -116.937865 2 4
iter: 14 22:02:24 -3.8 -116.937664 2 3
iter: 15 22:02:34 -3.7 -116.937711 2 4
iter: 16 22:02:44 -3.9 -116.937779 2 3
iter: 17 22:02:55 -4.0 -116.938047 2 3
------------------------------------
Converged After 17 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -142.526393
Potential: +103.545042
External: +0.000000
XC: -79.630992
Entropy (-ST): -0.846785
Local: +2.097689
-------------------------
Free Energy: -117.361439
Zero Kelvin: -116.938047
Fermi Level: -5.04981
Total Charge: -0.000000 electrons
Dipole Moment: [-10.40904002 -6.00966206 -0.10019604]
Forces in eV/Ang:
0 Rh 0.00000 0.00000 -0.29893
1 Rh -0.08182 -0.04724 0.37020
2 Rh 0.00000 0.01278 0.03571
3 Rh -0.00000 -0.00000 0.10460
4 Rh -0.03118 0.01800 -0.30261
5 Rh -0.00000 0.09447 0.37020
6 Rh -0.01107 -0.00639 0.03571
7 Rh 0.00028 -0.00016 0.00052
8 Rh -0.00000 -0.03601 -0.30261
9 Rh 0.08182 -0.04724 0.37020
10 Rh 0.00000 0.00000 0.01745
11 Rh 0.00000 0.00032 0.00052
12 Rh 0.03118 0.01800 -0.30261
13 Rh 0.00000 0.00000 -0.20363
14 Rh 0.01107 -0.00639 0.03571
15 Rh -0.00028 -0.00016 0.00052
16 C -0.00000 0.00000 -0.19505
17 O 0.00000 0.00000 0.32898
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5470 12.4386
3 Rh -0.0000 -0.0000 14.8550
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3472 3.8805 12.4386
7 Rh 1.3445 2.3264 14.6360
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4073
11 Rh 2.6870 0.0012 14.6360
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0268 3.8805 12.4386
15 Rh 4.0295 2.3264 14.6360
16 C -0.0000 0.0000 16.7138
17 O 0.0000 -0.0000 17.8905
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 22:03:22 -120.919448 3 13
iter: 2 22:03:30 -1.5 -2923.164918 33 45
iter: 3 22:03:38 -0.1 -940.536686 37 37
iter: 4 22:03:49 -0.4 -556.516058 15 33
iter: 5 22:03:58 -0.5 -446.406066 5 34
iter: 6 22:04:09 -0.6 -301.857056 28 39
iter: 7 22:04:17 -0.8 -161.024139 10 39
iter: 8 22:04:29 -1.2 -127.418076 28 43
iter: 9 22:04:37 -1.4 -118.840769 4 23
iter: 10 22:04:44 -1.7 -117.351901 4 17
iter: 11 22:04:55 -2.1 -117.546666 3 10
iter: 12 22:05:01 -2.0 -117.512969 3 10
iter: 13 22:05:08 -2.0 -117.439260 3 7
iter: 14 22:05:15 -2.0 -117.267398 2 6
iter: 15 22:05:22 -2.1 -117.025333 3 8
iter: 16 22:05:29 -2.4 -116.990027 2 5
iter: 17 22:05:39 -2.6 -117.005751 2 5
iter: 18 22:05:46 -2.5 -117.010550 2 4
iter: 19 22:05:52 -2.5 -117.010081 2 4
iter: 20 22:05:59 -2.5 -117.016375 3 5
iter: 21 22:06:06 -2.5 -116.983680 3 7
iter: 22 22:06:12 -2.6 -116.978478 2 3
iter: 23 22:06:19 -2.6 -116.975693 2 4
iter: 24 22:06:25 -2.6 -116.967479 3 4
iter: 25 22:06:32 -2.7 -116.967056 2 3
iter: 26 22:06:38 -2.7 -116.949426 3 5
iter: 27 22:06:49 -2.8 -116.940847 3 10
iter: 28 22:06:55 -3.2 -116.941341 2 4
iter: 29 22:07:02 -3.1 -116.940356 3 4
iter: 30 22:07:12 -3.2 -116.940905 2 2
iter: 31 22:07:19 -3.2 -116.943566 2 3
iter: 32 22:07:26 -3.0 -116.942751 2 3
iter: 33 22:07:32 -3.2 -116.943501 2 3
iter: 34 22:07:39 -3.3 -116.943304 2 3
iter: 35 22:07:49 -3.3 -116.941933 2 4
iter: 36 22:07:59 -3.8 -116.942386 2 3
iter: 37 22:08:06 -3.8 -116.942195 2 3
iter: 38 22:08:12 -4.2 -116.942191 2 2
------------------------------------
Converged After 38 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -145.874619
Potential: +106.439176
External: +0.000000
XC: -79.178808
Entropy (-ST): -0.848543
Local: +2.096332
-------------------------
Free Energy: -117.366462
Zero Kelvin: -116.942191
Fermi Level: -5.05059
Total Charge: -0.000000 electrons
Dipole Moment: [-10.4288096 -6.02107603 -0.10428252]
Forces in eV/Ang:
0 Rh 0.00000 0.00000 -0.29517
1 Rh -0.09016 -0.05205 0.40574
2 Rh 0.00000 0.00223 0.01166
3 Rh 0.00000 -0.00000 0.01066
4 Rh -0.03318 0.01916 -0.30082
5 Rh -0.00000 0.10410 0.40574
6 Rh -0.00193 -0.00111 0.01166
7 Rh -0.00372 0.00215 0.00335
8 Rh 0.00000 -0.03831 -0.30082
9 Rh 0.09016 -0.05205 0.40574
10 Rh 0.00000 0.00000 -0.01021
11 Rh 0.00000 -0.00429 0.00335
12 Rh 0.03318 0.01916 -0.30082
13 Rh 0.00000 0.00000 -0.14728
14 Rh 0.00193 -0.00111 0.01166
15 Rh 0.00372 0.00215 0.00335
16 C -0.00000 0.00000 -0.02442
17 O 0.00000 0.00000 0.00901
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5472 12.4396
3 Rh -0.0000 -0.0000 14.8555
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3471 3.8804 12.4396
7 Rh 1.3442 2.3266 14.6365
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4062
11 Rh 2.6870 0.0008 14.6365
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0269 3.8804 12.4396
15 Rh 4.0298 2.3266 14.6365
16 C -0.0000 0.0000 16.7139
17 O 0.0000 -0.0000 17.8906
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 22:08:40 -116.976655 2 7
iter: 2 22:08:50 -2.5 -177.171494 13 17
iter: 3 22:09:01 -1.0 -121.607516 9 24
iter: 4 22:09:09 -1.5 -117.027313 6 27
iter: 5 22:09:20 -2.4 -116.944064 2 7
iter: 6 22:09:26 -3.0 -116.945406 3 5
iter: 7 22:09:36 -3.2 -116.943707 2 3
iter: 8 22:09:47 -3.5 -116.943020 2 3
iter: 9 22:09:53 -3.8 -116.943012 2 3
iter: 10 22:10:04 -3.7 -116.943002 2 3
iter: 11 22:10:14 -3.7 -116.943137 2 2
iter: 12 22:10:24 -3.7 -116.943016 2 3
iter: 13 22:10:31 -3.7 -116.942871 2 3
iter: 14 22:10:41 -3.8 -116.942819 2 2
iter: 15 22:10:52 -4.1 -116.942600 2 2
------------------------------------
Converged After 15 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -145.876233
Potential: +106.429663
External: +0.000000
XC: -79.167859
Entropy (-ST): -0.848318
Local: +2.095988
-------------------------
Free Energy: -117.366760
Zero Kelvin: -116.942600
Fermi Level: -5.05331
Total Charge: -0.000000 electrons
Dipole Moment: [-10.41578602 -6.01355686 -0.10370855]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.29674
1 Rh -0.09354 -0.05401 0.40763
2 Rh 0.00000 -0.00304 -0.00217
3 Rh -0.00000 0.00000 0.00203
4 Rh -0.03348 0.01933 -0.30197
5 Rh 0.00000 0.10801 0.40763
6 Rh 0.00264 0.00152 -0.00217
7 Rh 0.00679 -0.00392 0.00260
8 Rh 0.00000 -0.03866 -0.30197
9 Rh 0.09354 -0.05401 0.40763
10 Rh 0.00000 -0.00000 0.00382
11 Rh 0.00000 0.00784 0.00260
12 Rh 0.03348 0.01933 -0.30197
13 Rh 0.00000 0.00000 -0.14268
14 Rh -0.00264 0.00152 -0.00217
15 Rh -0.00679 -0.00392 0.00260
16 C -0.00000 -0.00000 -0.01422
17 O 0.00000 0.00000 0.00983
Positions:
0 Rh 0.0000 0.0000 8.0000
1 Rh 1.3435 0.7757 10.1939
2 Rh -0.0000 1.5472 12.4396
3 Rh -0.0000 -0.0000 14.8554
4 Rh 1.3435 2.3270 8.0000
5 Rh 2.6870 3.1027 10.1939
6 Rh 1.3471 3.8805 12.4396
7 Rh 1.3446 2.3264 14.6367
8 Rh 2.6870 0.0000 8.0000
9 Rh 4.0305 0.7757 10.1939
10 Rh 2.6870 1.5513 12.4063
11 Rh 2.6870 0.0013 14.6367
12 Rh 4.0305 2.3270 8.0000
13 Rh 5.3740 3.1027 10.1939
14 Rh 4.0269 3.8805 12.4396
15 Rh 4.0294 2.3264 14.6367
16 C -0.0000 -0.0000 16.7137
17 O 0.0000 -0.0000 17.8904
O
C
Rh Rh
Rh RRh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Rh Rh
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 5.374012 0.000000 0.000000 24 0.1939
2. axis: yes 2.687006 4.654031 0.000000 24 0.1939
3. axis: no 0.000000 0.000000 22.581793 112 0.2016
Rh-setup:
name : Rhodium
id : 2041e621ef25dc71337b80a833fd7643
Z : 45
valence: 9
core : 36
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.PBE.gz
cutoffs: 1.32(comp), 2.35(filt), 3.03(core), lmax=2
valence states:
energy radius
5s(1) -4.297 1.323
5p(0) -0.852 1.323
4d(8) -5.942 1.323
*s 22.915 1.323
*p 26.359 1.323
*d 21.270 1.323
LCAO basis set for Rh:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/Rh.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.5938 Bohr: 5s-sz confined orbital
l=2, rc=5.9688 Bohr: 4d-sz confined orbital
l=0, rc=5.7344 Bohr: 5s-dz split-valence wave
l=2, rc=3.6094 Bohr: 4d-dz split-valence wave
l=1, rc=9.5938 Bohr: p-type Gaussian polarization
C-setup:
name : Carbon
id : 4aa54d4b901d75f77cc0ea3eec22967b
Z : 6
valence: 4
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/C.PBE.gz
cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2
valence states:
energy radius
2s(2) -13.751 0.635
2p(2) -5.284 0.635
*s 13.461 0.635
*p 21.927 0.635
*d 0.000 0.635
LCAO basis set for C:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/C.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=5.5469 Bohr: 2s-sz confined orbital
l=1, rc=6.6719 Bohr: 2p-sz confined orbital
l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
l=2, rc=6.6719 Bohr: d-type Gaussian polarization
O-setup:
name : Oxygen
id : c7d727ddbf81696289a2bba6bb064aec
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/gjenness/programs/gpaw-setups-0.8.7929/O.PBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.961 0.741
2p(4) -9.029 0.741
*s 3.251 0.741
*p 18.182 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/gjenness/programs/gpaw-setups-0.8.7929/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: LCAO
Eigensolver: lcao (direct)
XC and Coulomb potentials evaluated on a 48*48*224 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -2085223.570549
Total number of cores used: 24
Domain Decomposition: 2 x 2 x 6
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
25 k-points (5 x 5 x 1 Monkhorst-Pack grid)
5 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.4
Pulay Mixing with 45 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: 18
Number of Atomic Orbitals: 266
Number of Bands in Calculation: 266
Bands to Converge: Occupied States Only
Number of Valence Electrons: 154
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 22:11:19 -116.970794 3 7
iter: 2 22:11:27 -2.6 -165.918681 16 29
iter: 3 22:11:37 -1.1 -121.462388 10 17
iter: 4 22:11:49 -1.6 -117.140425 8 31
iter: 5 22:11:56 -2.2 -116.946696 2 9
iter: 6 22:12:06 -3.0 -116.948075 3 5
iter: 7 22:12:13 -3.1 -116.943810 2 4
iter: 8 22:12:19 -3.8 -116.943505 2 3
iter: 9 22:12:30 -3.8 -116.943314 2 3
iter: 10 22:12:40 -3.7 -116.943282 2 2
iter: 11 22:12:46 -3.7 -116.943231 2 2
iter: 12 22:12:53 -3.7 -116.943165 2 2
iter: 13 22:12:59 -3.7 -116.943080 2 2
iter: 14 22:13:06 -3.8 -116.942977 2 2
iter: 15 22:13:16 -3.9 -116.942904 2 2
iter: 16 22:13:22 -4.0 -116.942547 2 3
iter: 17 22:13:33 -4.3 -116.942477 2 2
------------------------------------
Converged After 17 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -2085223.570549)
-------------------------
Kinetic: -145.971462
Potential: +106.521716
External: +0.000000
XC: -79.164475
Entropy (-ST): -0.848573
Local: +2.096030
-------------------------
Free Energy: -117.366764
Zero Kelvin: -116.942477
Fermi Level: -5.05337
Total Charge: -0.000000 electrons
Dipole Moment: [-10.43435257 -6.02427627 -0.10478562]
Forces in eV/Ang:
0 Rh 0.00000 -0.00000 -0.29611
1 Rh -0.09325 -0.05384 0.40862
2 Rh 0.00000 -0.00084 0.00317
3 Rh 0.00000 -0.00000 0.00183
4 Rh -0.03342 0.01929 -0.30128
5 Rh -0.00000 0.10767 0.40862
6 Rh 0.00073 0.00042 0.00317
7 Rh -0.00236 0.00136 0.00052
8 Rh 0.00000 -0.03859 -0.30128
9 Rh 0.09325 -0.05384 0.40862
10 Rh 0.00000 0.00000 0.00519
11 Rh 0.00000 -0.00272 0.00052
12 Rh 0.03342 0.01929 -0.30128
13 Rh 0.00000 0.00000 -0.14148
14 Rh -0.00073 0.00042 0.00317
15 Rh 0.00236 0.00136 0.00052
16 C -0.00000 -0.00000 -0.00826
17 O 0.00000 0.00000 0.00474
Using default value for grid spacing.
Memory estimate
---------------
Process memory now: 162.58 MiB
Calculator 21.21 MiB
Density 2.37 MiB
Arrays 0.53 MiB
Localized functions 0.06 MiB
Mixer 1.78 MiB
Hamiltonian 0.74 MiB
Arrays 0.34 MiB
XC 0.00 MiB
Poisson 0.39 MiB
vbar 0.00 MiB
Wavefunctions 18.10 MiB
C [qnM] 5.40 MiB
S, T [2 x qmm] 10.80 MiB
P [aqMi] 0.00 MiB
TCI 0.00 MiB
BasisFunctions 1.90 MiB
Eigensolver 0.00 MiB
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