[gpaw-users] LCAO DZP basis set for Cr
Ask Hjorth Larsen
asklarsen at gmail.com
Wed Jul 18 10:51:00 CEST 2012
Hi
2012/7/18 Ulrik Grønbjerg Andersen <ugan at fysik.dtu.dk>:
> Hi Ask
>
> The two lower layers are fixed and the two upper layers are not constrained. This run was done with BFGS, but I started out by using BFGSLineSearch, which behaved in the same way. You are correct that this run was terminated by exceeding the walltime limit, not by convergence.
>
> I have tried to run it using BFGSLineSearch and in LCAO mode without constraints, and in this case there were no problems.
Okay, this is the strangest optimization I have seen since 2009. I
hereby CC this to the ASE list with the logfile reattached.
Atom #10 sinks symetrically down between the fixed atoms #4, 5 and 7.
The force which pushes atoms 4, 5 and 7 outwards is around 20 eV/Å on
each! However these atoms are fixed and thus not part of the
optimization. Meanwhile, the three atoms act back on #10 with equally
large but opposite force contributions that entirely cancel each other
in the xy directions because of the symmetry. Only in the z direction
is there a "comparatively modest" remaining upward force on atom 10 of
3 eV/Å. The optimizer then inexplicably proceeds to move #10 down,
straight against this force.
I don't see any problems with the actual force calculations.
> FD does not show unphysical behaviour either.
This might be slightly befuddling, but the issue seems rare and it
could be that it does not happen due to "luck".
>
> I have attached the script used to create the system, and the script I use to relax it using LCAO mode.
>
> Best wishes
> Ulrik
>
> P.S. Good luck with the Fortran code :)
>
> Ulrik Grønbjerg
> PhD student
> FYS-CINF
> DTU Physics
>
> Technical University of Denmark
>
> Department of Physics
>
> Fysikvej
>
> Building 307
>
> DK - 2800 Kgs. Lyngby
>
> Denmark
>
> Direct +45 45253223
>
> ugan at fysik.dtu.dk
>
> www.fysik.dtu.dk
>
>
>
>
> -----Oprindelig meddelelse-----
> Fra: Ask Hjorth Larsen [mailto:asklarsen at gmail.com]
> Sendt: 17. juli 2012 17:38
> Til: Ulrik Grønbjerg Andersen
> Cc: gpaw-users at listserv.fysik.dtu.dk
> Emne: Re: [gpaw-users] LCAO DZP basis set for Cr
>
> Hi
>
> 2012/7/17 Ulrik Grønbjerg Andersen <ugan at fysik.dtu.dk>:
>> Hi Ask
>>
>> Thanks for taking time to look at it. I have attached the entire txt-output from the relaxation. The two lowest layers are fixed.
>>
>> I am in the process of checking that FD mode provides a more reasonable behaviour, but it needs to run a bit more before I can conclude anything. So far it looks ok.
>
> Well, I figure that since this abominable Fortran programme (arpack in this case) isn't working anyway I might spend my time at least slightly productively.
>
> So let's see. It looks reasonably frightful. I assume there are some constraints? The "optimization" increases the total energy by about
> 20 eV, so clearly something is quite off. Either the forces are wrong or the optimizer is not moving the atoms sensibly. Can you try this without constraints? What I don't quite get is that the forces are very high when the "optimization" ends, indicating that it apparently did not end due to a simple "fmax"-style criterion.
>
> Can you provide some more info on what is going on? Maybe the script?
>
> Regards
> Ask
-------------- next part --------------
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.10.0.9473M
|___|_|
User: s072139 at n007.dcsc.fysik.dtu.dk
Date: Mon Jul 16 09:57:58 2012
Arch: x86_64
Pid: 29847
Dir: /home/niflheim/s072139/gpaw/gpaw
ase: /home/camp/s072139/ase/ase (version 3.6.1)
numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpy (version 1.3.0)
units: Angstrom and eV
cores: 12
Extra parameters: {'fprojectors': True}
Memory estimate
---------------
Process memory now: 33.68 MiB
Calculator 411.31 MiB
Density 254.76 MiB
Arrays 36.45 MiB
Localized functions 204.32 MiB
Mixer 13.98 MiB
Hamiltonian 66.14 MiB
Arrays 23.84 MiB
XC 0.00 MiB
Poisson 27.17 MiB
vbar 15.14 MiB
Wavefunctions 90.41 MiB
C [qnM] 0.31 MiB
S, T [2 x qmm] 1.76 MiB
P [aqMi] 0.07 MiB
TCI 0.00 MiB
BasisFunctions 88.27 MiB
Eigensolver 0.00 MiB
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0508 -2.7880 14.5257
9 Pt 5.7681 -0.1110 14.5257
10 Cr 3.0911 -0.8283 14.5257
11 Pt 1.5456 -0.4141 16.7886
12 Pt 3.5053 -2.3738 16.7886
13 Pt 4.2226 0.3032 16.7886
14 Pt 7.7278 -2.0707 14.5257
15 Cr 6.1823 -1.6565 16.7886
Pt Pt
Cr
Pt
Cr Pt
Pt
Pt Pt
Cr
Pt Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 10:02:21 -106.238834 4 312
iter: 2 10:04:45 -1.0 -99.554068 17 160
iter: 3 10:05:20 -1.1 -98.293384 4 17
iter: 4 10:07:19 -1.1 -97.088262 7 128
iter: 5 10:09:56 -1.1 -90.080980 23 177
iter: 6 10:11:00 -1.7 -91.999129 4 55
iter: 7 10:12:02 -1.5 -89.853586 3 53
iter: 8 10:13:26 -1.8 -89.744428 4 82
iter: 9 10:14:57 -1.9 -89.752908 4 91
iter: 10 10:16:18 -1.9 -89.605613 3 78
iter: 11 10:17:40 -2.1 -89.563763 4 79
iter: 12 10:18:40 -2.1 -89.830307 3 50
iter: 13 10:19:59 -1.9 -89.511209 4 75
iter: 14 10:21:03 -2.2 -89.520481 3 56
iter: 15 10:22:14 -2.2 -89.473287 4 65
iter: 16 10:22:56 -2.3 -89.462604 3 28
iter: 17 10:23:59 -2.4 -89.450470 4 55
iter: 18 10:24:34 -2.5 -89.450208 3 18
iter: 19 10:25:18 -2.5 -89.469551 3 29
iter: 20 10:25:51 -2.4 -89.467711 3 16
iter: 21 10:26:29 -2.5 -89.445497 3 21
iter: 22 10:26:54 -2.7 -89.446689 3 5
iter: 23 10:27:21 -2.8 -89.447062 3 8
iter: 24 10:27:52 -2.8 -89.446518 3 13
iter: 25 10:28:24 -2.9 -89.446144 3 14
iter: 26 10:29:01 -2.9 -89.446849 2 21
iter: 27 10:29:27 -2.8 -89.446172 2 6
iter: 28 10:29:51 -2.9 -89.442515 3 4
iter: 29 10:30:15 -3.2 -89.441215 2 5
iter: 30 10:30:40 -3.3 -89.440602 2 5
iter: 31 10:31:03 -3.3 -89.438648 3 3
iter: 32 10:31:32 -3.4 -89.439379 3 10
iter: 33 10:31:57 -3.1 -89.438028 2 5
iter: 34 10:32:24 -3.3 -89.439224 2 8
iter: 35 10:32:46 -3.5 -89.439526 2 2
iter: 36 10:33:09 -3.5 -89.440800 2 2
iter: 37 10:33:31 -3.5 -89.440329 2 2
iter: 38 10:33:56 -3.6 -89.441004 2 6
iter: 39 10:34:19 -3.4 -89.440859 2 2
iter: 40 10:34:41 -3.5 -89.441725 2 1
iter: 41 10:35:02 -3.5 -89.439448 2 1
iter: 42 10:35:25 -3.5 -89.440646 2 3
iter: 43 10:35:48 -3.7 -89.440419 2 2
iter: 44 10:36:11 -3.8 -89.440745 2 3
iter: 45 10:36:33 -3.7 -89.440610 2 2
iter: 46 10:37:04 -3.6 -89.442097 2 12
iter: 47 10:37:26 -3.1 -89.440977 2 2
iter: 48 10:37:50 -3.2 -89.440639 2 4
iter: 49 10:38:12 -3.5 -89.441127 2 1
iter: 50 10:38:46 -3.4 -89.450341 2 18
iter: 51 10:39:10 -2.7 -89.447950 2 3
iter: 52 10:39:51 -2.7 -89.445805 2 27
iter: 53 10:40:21 -2.8 -89.441494 2 12
iter: 54 10:40:44 -3.3 -89.440791 2 2
iter: 55 10:41:07 -3.3 -89.440396 2 3
iter: 56 10:41:31 -3.4 -89.440651 2 4
iter: 57 10:41:56 -3.7 -89.440611 2 5
iter: 58 10:42:17 -4.2 -89.440185 2 1
iter: 59 10:42:39 -4.1 -89.439951 2 1
iter: 60 10:43:01 -4.2 -89.440211 2 1
iter: 61 10:43:22 -4.4 -89.440407 1 1
iter: 62 10:43:44 -4.5 -89.439892 2 1
iter: 63 10:44:06 -5.0 -89.440366 2 1
------------------------------------
Converged After 63 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -272.359663
Potential: +211.614456
External: +0.000000
XC: -29.942648
Entropy (-ST): -1.173215
Local: +1.834096
-------------------------
Free Energy: -90.026973
Zero Kelvin: -89.440366
Fermi Level: -4.78749
Dipole Moment: [ -1.36631545e+01 3.66103121e+00 -1.42249474e-04]
Forces in eV/Ang:
0 Pt 0.41353 -0.11081 3.73789
1 Pt -0.11081 0.41353 3.73789
2 Pt -0.30273 -0.30273 3.73789
3 Cr 0.00000 0.00000 10.12097
4 Pt -3.29983 -3.29983 -1.62544
5 Pt -1.20782 4.50766 -1.62544
6 Cr -0.00000 0.00000 -0.92876
7 Pt 4.50766 -1.20782 -1.62544
8 Pt 0.91745 0.91745 -4.53130
9 Pt 0.33581 -1.25326 -4.53130
10 Cr -0.00000 -0.00000 -1.98951
11 Pt 0.66731 -0.17881 0.16434
12 Pt -0.17881 0.66731 0.16434
13 Pt -0.48850 -0.48850 0.16434
14 Pt -1.25326 0.33581 -4.53130
15 Cr -0.00000 -0.00000 -0.38701
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0586 -2.7802 14.4873
9 Pt 5.7710 -0.1216 14.4873
10 Cr 3.0911 -0.8283 14.5088
11 Pt 1.5512 -0.4157 16.7900
12 Pt 3.5037 -2.3682 16.7900
13 Pt 4.2184 0.2990 16.7900
14 Pt 7.7172 -2.0678 14.4873
15 Cr 6.1823 -1.6565 16.7853
Pt Pt
Cr
Pt
Pt
Cr Pt
Pt Pt
Cr
Pt Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 10:46:04 -89.976044 3 43
iter: 2 10:47:32 -1.8 -109.980536 5 77
iter: 3 10:48:54 -1.1 -90.453151 4 69
iter: 4 10:49:46 -1.8 -89.692340 3 34
iter: 5 10:50:22 -2.0 -89.571475 3 17
iter: 6 10:50:51 -2.2 -89.498074 2 9
iter: 7 10:51:36 -2.3 -89.464829 3 26
iter: 8 10:52:13 -2.4 -89.439174 2 18
iter: 9 10:52:36 -2.9 -89.437642 2 2
iter: 10 10:53:03 -3.0 -89.434843 2 7
iter: 11 10:53:31 -3.0 -89.434925 2 7
iter: 12 10:53:56 -3.0 -89.434485 2 4
iter: 13 10:54:28 -3.2 -89.436528 2 12
iter: 14 10:54:53 -3.0 -89.435028 2 4
iter: 15 10:55:23 -3.2 -89.435920 2 11
iter: 16 10:55:48 -3.2 -89.436613 1 3
iter: 17 10:56:11 -3.3 -89.435523 2 2
iter: 18 10:56:41 -3.3 -89.436215 2 10
iter: 19 10:57:06 -3.2 -89.437540 2 4
iter: 20 10:57:40 -3.2 -89.438473 2 15
iter: 21 10:58:07 -3.0 -89.436844 2 7
iter: 22 10:58:42 -3.4 -89.437466 2 15
iter: 23 10:59:07 -3.1 -89.436759 2 4
iter: 24 10:59:32 -3.3 -89.436677 2 4
iter: 25 11:00:02 -3.6 -89.436639 2 10
iter: 26 11:00:25 -3.4 -89.436720 2 2
iter: 27 11:00:48 -3.5 -89.436298 2 2
iter: 28 11:01:11 -3.7 -89.436250 2 1
iter: 29 11:01:33 -3.8 -89.436101 2 2
iter: 30 11:01:56 -3.9 -89.435963 2 2
iter: 31 11:02:19 -4.0 -89.435961 2 1
iter: 32 11:02:41 -4.1 -89.435663 2 1
iter: 33 11:03:04 -4.3 -89.435816 2 2
iter: 34 11:03:31 -3.9 -89.436664 2 6
iter: 35 11:03:54 -3.4 -89.436044 2 2
iter: 36 11:04:17 -3.6 -89.435879 2 2
iter: 37 11:04:40 -3.8 -89.435795 2 2
iter: 38 11:05:03 -4.5 -89.435841 2 2
iter: 39 11:05:25 -4.1 -89.436077 2 1
iter: 40 11:05:48 -4.2 -89.436184 2 1
iter: 41 11:06:10 -4.5 -89.436157 2 1
iter: 42 11:06:32 -4.7 -89.436000 2 1
iter: 43 11:06:54 -4.4 -89.436163 2 1
iter: 44 11:07:17 -4.4 -89.436234 2 1
iter: 45 11:07:39 -5.0 -89.436399 2 1
iter: 46 11:08:01 -4.4 -89.436286 2 1
iter: 47 11:08:23 -4.5 -89.436242 2 1
iter: 48 11:08:45 -4.4 -89.436369 2 1
iter: 49 11:09:08 -4.3 -89.436343 2 1
iter: 50 11:09:30 -4.2 -89.436334 2 1
iter: 51 11:09:52 -4.1 -89.436154 2 1
iter: 52 11:10:14 -4.4 -89.436098 2 1
iter: 53 11:10:36 -4.8 -89.436400 2 1
iter: 54 11:10:58 -4.3 -89.436320 2 1
iter: 55 11:11:21 -4.2 -89.436538 1 1
iter: 56 11:11:44 -4.0 -89.436740 2 2
iter: 57 11:12:06 -3.6 -89.436404 2 1
iter: 58 11:12:29 -3.7 -89.436589 1 1
iter: 59 11:12:51 -3.6 -89.436591 2 1
iter: 60 11:13:13 -3.6 -89.436675 2 1
iter: 61 11:13:43 -3.6 -89.436542 2 10
iter: 62 11:14:09 -3.3 -89.436645 2 5
iter: 63 11:14:31 -4.0 -89.436558 1 1
iter: 64 11:14:53 -4.1 -89.436581 2 1
iter: 65 11:15:15 -4.4 -89.436565 1 1
iter: 66 11:15:37 -4.9 -89.436542 1 1
iter: 67 11:16:00 -4.5 -89.436583 2 1
iter: 68 11:16:22 -4.2 -89.436509 2 1
iter: 69 11:16:44 -4.5 -89.436454 2 1
iter: 70 11:17:07 -5.0 -89.436454 2 1
------------------------------------
Converged After 70 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -272.080556
Potential: +211.390325
External: +0.000000
XC: -30.000744
Entropy (-ST): -1.168837
Local: +1.838939
-------------------------
Free Energy: -90.020872
Zero Kelvin: -89.436454
Fermi Level: -4.78786
Dipole Moment: [ -1.37691831e+01 3.68944148e+00 -3.03541706e-03]
Forces in eV/Ang:
0 Pt 0.41826 -0.11207 3.72780
1 Pt -0.11207 0.41826 3.72780
2 Pt -0.30618 -0.30618 3.72780
3 Cr 0.00000 0.00000 10.06029
4 Pt -3.42463 -3.42463 -1.46209
5 Pt -1.25350 4.67813 -1.46209
6 Cr -0.00000 -0.00000 -1.03106
7 Pt 4.67813 -1.25350 -1.46209
8 Pt 0.70048 0.70048 -4.34342
9 Pt 0.25639 -0.95688 -4.34342
10 Cr -0.00000 -0.00000 -2.03339
11 Pt 0.44723 -0.11983 -0.09695
12 Pt -0.11983 0.44723 -0.09695
13 Pt -0.32739 -0.32739 -0.09695
14 Pt -0.95688 0.25639 -4.34342
15 Cr -0.00000 -0.00000 -0.44712
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0643 -2.7745 14.4481
9 Pt 5.7731 -0.1294 14.4481
10 Cr 3.0911 -0.8283 14.4901
11 Pt 1.5546 -0.4166 16.7883
12 Pt 3.5028 -2.3648 16.7883
13 Pt 4.2159 0.2965 16.7883
14 Pt 7.7094 -2.0657 14.4481
15 Cr 6.1823 -1.6565 16.7810
Pt
Pt Cr
Pt
Pt
Cr Pt
Pt Pt
Cr
Pt Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 11:19:01 -89.667509 3 38
iter: 2 11:20:40 -1.9 -101.270975 5 78
iter: 3 11:22:05 -1.2 -90.117864 5 65
iter: 4 11:23:13 -1.8 -89.498134 3 47
iter: 5 11:23:46 -2.2 -89.429874 3 12
iter: 6 11:24:15 -2.3 -89.385581 3 8
iter: 7 11:24:58 -2.4 -89.360908 3 22
iter: 8 11:25:27 -2.6 -89.352763 3 8
iter: 9 11:25:58 -2.9 -89.351290 2 10
iter: 10 11:26:27 -3.0 -89.352878 2 8
iter: 11 11:26:58 -2.9 -89.349982 3 10
iter: 12 11:27:28 -3.0 -89.349776 2 9
iter: 13 11:27:54 -3.2 -89.348900 2 5
iter: 14 11:28:17 -3.2 -89.349354 2 2
iter: 15 11:28:45 -3.3 -89.349273 2 7
iter: 16 11:29:08 -3.3 -89.350458 2 2
iter: 17 11:29:31 -3.4 -89.350439 2 2
iter: 18 11:30:01 -3.5 -89.351304 1 9
iter: 19 11:30:24 -3.2 -89.350657 2 2
iter: 20 11:30:58 -3.3 -89.351229 2 13
iter: 21 11:31:36 -3.1 -89.353741 2 17
iter: 22 11:32:04 -2.9 -89.355942 2 7
iter: 23 11:32:27 -2.8 -89.356444 2 2
iter: 24 11:33:00 -2.8 -89.351125 2 12
iter: 25 11:33:31 -3.4 -89.350731 2 10
iter: 26 11:33:55 -3.6 -89.350440 2 2
iter: 27 11:34:20 -3.7 -89.350514 2 4
iter: 28 11:34:43 -3.7 -89.350722 2 2
iter: 29 11:35:06 -3.7 -89.350472 2 2
iter: 30 11:35:35 -3.8 -89.351135 2 8
iter: 31 11:35:59 -3.3 -89.350753 2 3
iter: 32 11:36:22 -3.6 -89.350928 2 2
iter: 33 11:36:45 -3.6 -89.351085 2 2
iter: 34 11:37:08 -3.7 -89.351052 2 1
iter: 35 11:37:36 -3.7 -89.351114 2 7
iter: 36 11:37:59 -3.5 -89.351031 2 2
iter: 37 11:38:24 -3.7 -89.350949 2 4
iter: 38 11:38:46 -4.1 -89.350897 1 1
iter: 39 11:39:08 -4.0 -89.350950 1 1
iter: 40 11:39:31 -3.9 -89.351055 2 2
iter: 41 11:39:54 -3.7 -89.351082 1 1
iter: 42 11:40:16 -3.6 -89.351069 1 1
iter: 43 11:40:38 -3.6 -89.350971 2 1
iter: 44 11:41:00 -3.5 -89.351339 2 1
iter: 45 11:41:22 -3.5 -89.351239 1 1
iter: 46 11:41:45 -3.4 -89.351481 2 1
iter: 47 11:42:07 -3.4 -89.351448 2 1
iter: 48 11:42:29 -3.4 -89.351514 2 1
iter: 49 11:42:52 -3.3 -89.351713 2 2
iter: 50 11:43:16 -3.3 -89.351154 2 3
iter: 51 11:43:39 -3.5 -89.351299 2 1
iter: 52 11:44:13 -3.5 -89.352380 2 14
iter: 53 11:44:44 -3.1 -89.350878 2 10
iter: 54 11:45:10 -4.0 -89.351086 2 5
iter: 55 11:45:33 -3.5 -89.351124 1 1
iter: 56 11:45:55 -3.5 -89.351173 2 1
iter: 57 11:46:18 -3.5 -89.351047 2 2
iter: 58 11:46:41 -3.7 -89.351135 1 2
iter: 59 11:47:04 -4.0 -89.351144 2 2
iter: 60 11:47:28 -4.9 -89.351056 2 2
iter: 61 11:47:50 -4.0 -89.351000 2 1
iter: 62 11:48:12 -4.2 -89.351063 1 1
iter: 63 11:48:34 -4.2 -89.351102 2 1
iter: 64 11:48:56 -4.6 -89.351213 2 1
iter: 65 11:49:19 -4.4 -89.351082 2 1
iter: 66 11:49:41 -4.4 -89.351070 2 1
iter: 67 11:50:03 -4.7 -89.351048 1 1
iter: 68 11:50:25 -4.8 -89.351034 1 1
iter: 69 11:50:47 -4.5 -89.351038 2 1
iter: 70 11:51:10 -4.2 -89.351014 1 1
iter: 71 11:51:32 -4.1 -89.351024 1 1
iter: 72 11:51:54 -3.9 -89.351025 1 1
iter: 73 11:52:16 -3.8 -89.350974 1 1
iter: 74 11:52:38 -3.9 -89.350982 2 1
iter: 75 11:53:01 -3.9 -89.351031 1 1
iter: 76 11:53:23 -3.9 -89.351089 1 1
iter: 77 11:53:45 -3.8 -89.350937 2 1
iter: 78 11:54:10 -3.9 -89.351277 2 4
iter: 79 11:54:32 -3.9 -89.351005 2 1
iter: 80 11:54:55 -4.0 -89.350997 1 1
iter: 81 11:55:17 -4.1 -89.351004 1 1
iter: 82 11:55:39 -4.3 -89.350988 1 1
iter: 83 11:56:01 -5.1 -89.350930 1 1
------------------------------------
Converged After 83 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -268.674227
Potential: +208.375602
External: +0.000000
XC: -30.313950
Entropy (-ST): -1.162334
Local: +1.842813
-------------------------
Free Energy: -89.932097
Zero Kelvin: -89.350930
Fermi Level: -4.78813
Dipole Moment: [ -1.38564506e+01 3.71282475e+00 -7.91974756e-03]
Forces in eV/Ang:
0 Pt 0.42284 -0.11330 3.71300
1 Pt -0.11330 0.42284 3.71300
2 Pt -0.30954 -0.30954 3.71300
3 Cr 0.00000 0.00000 9.99648
4 Pt -3.53465 -3.53465 -1.29361
5 Pt -1.29377 4.82842 -1.29361
6 Cr -0.00000 -0.00000 -1.15464
7 Pt 4.82842 -1.29377 -1.29361
8 Pt 0.54713 0.54713 -4.18858
9 Pt 0.20026 -0.74739 -4.18858
10 Cr -0.00000 -0.00000 -2.09660
11 Pt 0.30231 -0.08100 -0.29609
12 Pt -0.08100 0.30231 -0.29609
13 Pt -0.22131 -0.22131 -0.29609
14 Pt -0.74739 0.20026 -4.18858
15 Cr -0.00000 -0.00000 -0.50334
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0687 -2.7701 14.4086
9 Pt 5.7747 -0.1354 14.4086
10 Cr 3.0911 -0.8283 14.4696
11 Pt 1.5567 -0.4171 16.7843
12 Pt 3.5023 -2.3627 16.7843
13 Pt 4.2144 0.2950 16.7843
14 Pt 7.7034 -2.0641 14.4086
15 Cr 6.1823 -1.6565 16.7759
Pt
Pt Cr
Pt
Pt
Cr Pt
Pt Pt
Cr
Pt Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 11:58:01 -89.961893 3 45
iter: 2 11:59:35 -1.7 -116.278958 4 83
iter: 3 12:01:01 -1.0 -90.728671 4 72
iter: 4 12:01:55 -1.8 -89.597132 3 37
iter: 5 12:02:33 -1.9 -89.382746 3 20
iter: 6 12:03:05 -2.1 -89.273391 2 10
iter: 7 12:03:51 -2.3 -89.258849 3 28
iter: 8 12:04:34 -2.3 -89.197341 2 25
iter: 9 12:04:59 -2.8 -89.196582 3 3
iter: 10 12:05:30 -2.9 -89.196205 2 11
iter: 11 12:05:57 -2.9 -89.192240 2 6
iter: 12 12:06:22 -3.1 -89.194572 2 3
iter: 13 12:06:51 -3.1 -89.192433 2 8
iter: 14 12:07:14 -3.1 -89.192528 2 2
iter: 15 12:07:47 -3.3 -89.194527 2 12
iter: 16 12:08:11 -3.1 -89.193601 2 2
iter: 17 12:08:43 -3.2 -89.193693 2 12
iter: 18 12:09:10 -3.2 -89.194067 2 5
iter: 19 12:09:34 -3.5 -89.196157 2 3
iter: 20 12:10:10 -3.4 -89.200072 2 17
iter: 21 12:10:44 -2.8 -89.194667 2 12
iter: 22 12:11:19 -3.3 -89.194895 2 16
iter: 23 12:11:44 -3.1 -89.195025 2 4
iter: 24 12:12:14 -3.3 -89.194551 2 9
iter: 25 12:12:38 -3.7 -89.194071 2 2
iter: 26 12:13:01 -3.8 -89.193370 2 2
iter: 27 12:13:28 -4.2 -89.193343 2 4
iter: 28 12:13:51 -3.5 -89.193368 2 1
iter: 29 12:14:14 -3.5 -89.194059 2 2
iter: 30 12:14:40 -3.7 -89.194371 2 4
iter: 31 12:15:04 -4.0 -89.193818 2 2
iter: 32 12:15:26 -4.3 -89.193573 2 1
iter: 33 12:15:51 -4.5 -89.193274 2 2
iter: 34 12:16:14 -4.0 -89.193746 2 2
iter: 35 12:16:37 -4.4 -89.193312 2 1
iter: 36 12:17:00 -4.2 -89.193881 2 1
iter: 37 12:17:23 -4.4 -89.194141 2 1
iter: 38 12:17:46 -4.7 -89.193910 2 1
iter: 39 12:18:09 -4.6 -89.193839 2 1
iter: 40 12:18:32 -4.6 -89.193804 2 1
iter: 41 12:18:54 -4.9 -89.193910 2 1
iter: 42 12:19:18 -4.5 -89.194116 2 1
iter: 43 12:19:41 -4.9 -89.194095 2 1
iter: 44 12:20:03 -4.5 -89.193995 2 1
iter: 45 12:20:27 -4.6 -89.193936 2 1
iter: 46 12:20:50 -4.9 -89.193903 2 1
iter: 47 12:21:12 -4.9 -89.193983 2 1
iter: 48 12:21:36 -4.8 -89.194011 2 1
iter: 49 12:21:59 -4.9 -89.194021 2 1
iter: 50 12:22:21 -5.0 -89.194052 2 1
------------------------------------
Converged After 50 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -262.697405
Potential: +203.070414
External: +0.000000
XC: -30.840048
Entropy (-ST): -1.154097
Local: +1.850035
-------------------------
Free Energy: -89.771101
Zero Kelvin: -89.194052
Fermi Level: -4.78882
Dipole Moment: [ -1.39291867e+01 3.73231431e+00 -8.83387616e-03]
Forces in eV/Ang:
0 Pt 0.42729 -0.11449 3.69486
1 Pt -0.11449 0.42729 3.69486
2 Pt -0.31279 -0.31279 3.69486
3 Cr 0.00000 0.00000 9.92789
4 Pt -3.62681 -3.62681 -1.12761
5 Pt -1.32750 4.95431 -1.12761
6 Cr -0.00000 -0.00000 -1.30226
7 Pt 4.95431 -1.32750 -1.12761
8 Pt 0.41779 0.41779 -4.06222
9 Pt 0.15292 -0.57071 -4.06222
10 Cr -0.00000 -0.00000 -2.18578
11 Pt 0.20150 -0.05399 -0.45390
12 Pt -0.05399 0.20150 -0.45390
13 Pt -0.14751 -0.14751 -0.45390
14 Pt -0.57071 0.15292 -4.06222
15 Cr -0.00000 -0.00000 -0.55420
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0722 -2.7666 14.3689
9 Pt 5.7759 -0.1401 14.3689
10 Cr 3.0911 -0.8283 14.4475
11 Pt 1.5580 -0.4175 16.7789
12 Pt 3.5019 -2.3614 16.7789
13 Pt 4.2134 0.2940 16.7789
14 Pt 7.6987 -2.0629 14.3689
15 Cr 6.1823 -1.6565 16.7701
Pt
Pt Cr
Pt
Pt
Cr
Pt Pt Pt
Cr
Pt Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 12:24:17 -89.363674 3 40
iter: 2 12:25:51 -1.9 -103.615680 5 81
iter: 3 12:27:11 -1.1 -89.915839 5 67
iter: 4 12:28:19 -1.8 -89.174501 3 53
iter: 5 12:28:55 -2.1 -89.066907 3 15
iter: 6 12:29:21 -2.3 -89.014624 3 6
iter: 7 12:30:01 -2.4 -88.980662 3 21
iter: 8 12:30:35 -2.6 -88.969209 2 12
iter: 9 12:30:59 -2.9 -88.967724 2 4
iter: 10 12:31:26 -3.0 -88.965686 2 6
iter: 11 12:31:56 -3.0 -88.964031 3 8
iter: 12 12:32:20 -3.1 -88.965292 2 3
iter: 13 12:32:45 -3.2 -88.965701 2 3
iter: 14 12:33:09 -3.2 -88.965461 2 2
iter: 15 12:33:33 -3.4 -88.966060 2 3
iter: 16 12:33:57 -3.4 -88.966523 2 2
iter: 17 12:34:22 -3.5 -88.968028 1 3
iter: 18 12:34:46 -3.4 -88.966542 2 2
iter: 19 12:35:09 -3.5 -88.967346 2 2
iter: 20 12:35:35 -3.7 -88.967838 2 3
iter: 21 12:35:58 -3.7 -88.967658 2 2
iter: 22 12:36:22 -3.8 -88.967401 2 2
iter: 23 12:36:46 -3.8 -88.967162 2 2
iter: 24 12:37:10 -3.8 -88.966225 2 3
iter: 25 12:37:34 -3.7 -88.966340 2 2
iter: 26 12:38:00 -4.0 -88.966297 2 4
iter: 27 12:38:23 -3.6 -88.965984 2 2
iter: 28 12:38:51 -3.9 -88.966712 2 7
iter: 29 12:39:15 -3.4 -88.966746 1 1
iter: 30 12:39:38 -3.4 -88.966507 2 2
iter: 31 12:40:04 -3.5 -88.966534 2 5
iter: 32 12:40:28 -4.0 -88.966370 2 1
iter: 33 12:40:51 -4.0 -88.966692 2 2
iter: 34 12:41:14 -4.5 -88.966784 2 2
iter: 35 12:41:38 -4.1 -88.967060 2 1
iter: 36 12:42:00 -4.0 -88.966665 2 1
iter: 37 12:42:23 -4.0 -88.966821 2 1
iter: 38 12:42:47 -3.9 -88.966961 2 1
iter: 39 12:43:09 -3.9 -88.966839 1 1
iter: 40 12:43:34 -4.0 -88.966627 2 3
iter: 41 12:43:58 -3.9 -88.966892 2 2
iter: 42 12:44:21 -4.5 -88.966767 2 1
iter: 43 12:44:44 -4.6 -88.966741 2 1
iter: 44 12:45:07 -4.7 -88.966775 2 1
iter: 45 12:45:29 -5.0 -88.966927 2 1
iter: 46 12:45:52 -4.8 -88.967008 1 1
iter: 47 12:46:16 -4.8 -88.966831 2 1
iter: 48 12:46:38 -4.6 -88.966752 2 1
iter: 49 12:47:01 -4.9 -88.966909 2 1
iter: 50 12:47:25 -4.7 -88.966905 2 1
iter: 51 12:47:47 -4.6 -88.966841 2 1
iter: 52 12:48:10 -4.5 -88.966827 2 1
iter: 53 12:48:34 -4.9 -88.966873 2 1
iter: 54 12:48:56 -5.2 -88.966789 2 1
------------------------------------
Converged After 54 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -254.342135
Potential: +195.648451
External: +0.000000
XC: -31.560491
Entropy (-ST): -1.144285
Local: +1.859528
-------------------------
Free Energy: -89.538932
Zero Kelvin: -88.966789
Fermi Level: -4.78915
Dipole Moment: [ -1.39858137e+01 3.74748748e+00 -1.17232147e-02]
Forces in eV/Ang:
0 Pt 0.43186 -0.11572 3.67204
1 Pt -0.11572 0.43186 3.67204
2 Pt -0.31614 -0.31614 3.67204
3 Cr 0.00000 0.00000 9.85464
4 Pt -3.70395 -3.70395 -0.96554
5 Pt -1.35574 5.05968 -0.96554
6 Cr -0.00000 -0.00000 -1.47568
7 Pt 5.05968 -1.35574 -0.96554
8 Pt 0.32538 0.32538 -3.94618
9 Pt 0.11910 -0.44448 -3.94618
10 Cr -0.00000 -0.00000 -2.29137
11 Pt 0.12789 -0.03427 -0.57915
12 Pt -0.03427 0.12789 -0.57915
13 Pt -0.09362 -0.09362 -0.57915
14 Pt -0.44448 0.11910 -3.94618
15 Cr -0.00000 -0.00000 -0.59622
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0750 -2.7638 14.3291
9 Pt 5.7770 -0.1439 14.3291
10 Cr 3.0911 -0.8283 14.4235
11 Pt 1.5589 -0.4177 16.7723
12 Pt 3.5017 -2.3605 16.7723
13 Pt 4.2128 0.2934 16.7723
14 Pt 7.6949 -2.0618 14.3291
15 Cr 6.1823 -1.6565 16.7638
Pt
Pt Cr
Pt
Pt
Cr
Pt Pt Pt
Cr
Pt Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 12:50:52 -89.051101 3 40
iter: 2 12:52:25 -1.9 -102.712175 5 82
iter: 3 12:53:44 -1.1 -89.621789 5 66
iter: 4 12:54:54 -1.8 -88.867181 3 55
iter: 5 12:55:28 -2.1 -88.760446 3 15
iter: 6 12:55:55 -2.3 -88.709110 3 6
iter: 7 12:56:34 -2.4 -88.676111 3 20
iter: 8 12:57:06 -2.6 -88.666415 2 12
iter: 9 12:57:30 -2.9 -88.664769 2 3
iter: 10 12:57:57 -3.0 -88.662750 2 7
iter: 11 12:58:27 -3.0 -88.661483 3 9
iter: 12 12:58:51 -3.0 -88.663246 2 4
iter: 13 12:59:15 -3.2 -88.664661 2 3
iter: 14 12:59:39 -3.2 -88.662844 2 2
iter: 15 13:00:03 -3.4 -88.662695 2 3
iter: 16 13:00:27 -3.4 -88.663884 2 3
iter: 17 13:00:52 -3.4 -88.664659 2 3
iter: 18 13:01:15 -3.4 -88.664026 2 2
iter: 19 13:01:39 -3.5 -88.664689 2 3
iter: 20 13:02:04 -3.6 -88.664960 2 3
iter: 21 13:02:27 -3.6 -88.664716 2 2
iter: 22 13:02:50 -3.7 -88.664682 2 2
iter: 23 13:03:14 -3.8 -88.663951 2 2
iter: 24 13:03:37 -3.8 -88.664260 2 2
iter: 25 13:04:00 -4.0 -88.663462 2 2
iter: 26 13:04:24 -4.0 -88.663516 2 2
iter: 27 13:04:46 -4.2 -88.663722 2 1
iter: 28 13:05:09 -4.4 -88.663398 2 2
iter: 29 13:05:32 -4.4 -88.663402 2 1
iter: 30 13:05:55 -4.5 -88.663721 2 1
iter: 31 13:06:18 -4.5 -88.663820 2 2
iter: 32 13:06:41 -4.3 -88.663626 2 1
iter: 33 13:07:03 -4.3 -88.663421 2 1
iter: 34 13:07:25 -4.4 -88.663584 2 1
iter: 35 13:07:49 -4.6 -88.664042 2 1
iter: 36 13:08:11 -4.7 -88.663937 2 1
iter: 37 13:08:33 -4.8 -88.663705 2 1
iter: 38 13:08:56 -4.6 -88.663585 2 1
iter: 39 13:09:18 -4.5 -88.664065 2 1
iter: 40 13:09:40 -4.8 -88.664051 2 1
iter: 41 13:10:04 -4.4 -88.663837 2 1
iter: 42 13:10:26 -4.3 -88.663752 2 1
iter: 43 13:10:48 -4.3 -88.664303 1 1
iter: 44 13:11:11 -4.2 -88.664212 2 1
iter: 45 13:11:34 -4.3 -88.663895 2 1
iter: 46 13:11:56 -4.1 -88.663679 2 1
iter: 47 13:12:20 -4.0 -88.664231 2 2
iter: 48 13:12:42 -4.3 -88.663803 2 1
iter: 49 13:13:05 -4.6 -88.664224 2 2
iter: 50 13:13:28 -4.0 -88.663991 2 1
iter: 51 13:13:50 -4.1 -88.663744 2 1
iter: 52 13:14:12 -4.3 -88.663805 2 1
iter: 53 13:14:36 -4.6 -88.663918 2 1
iter: 54 13:14:58 -5.1 -88.663954 2 1
------------------------------------
Converged After 54 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -243.612944
Potential: +186.118694
External: +0.000000
XC: -32.473106
Entropy (-ST): -1.132674
Local: +1.869739
-------------------------
Free Energy: -89.230291
Zero Kelvin: -88.663954
Fermi Level: -4.78865
Dipole Moment: [-14.03276926 3.76006919 -0.01442729]
Forces in eV/Ang:
0 Pt 0.43751 -0.11723 3.64936
1 Pt -0.11723 0.43751 3.64936
2 Pt -0.32028 -0.32028 3.64936
3 Cr 0.00000 0.00000 9.77835
4 Pt -3.76537 -3.76537 -0.81240
5 Pt -1.37822 5.14359 -0.81240
6 Cr -0.00000 -0.00000 -1.67757
7 Pt 5.14359 -1.37822 -0.81240
8 Pt 0.23122 0.23122 -3.82012
9 Pt 0.08463 -0.31585 -3.82012
10 Cr -0.00000 -0.00000 -2.40588
11 Pt 0.07345 -0.01968 -0.68355
12 Pt -0.01968 0.07345 -0.68355
13 Pt -0.05377 -0.05377 -0.68355
14 Pt -0.31585 0.08463 -3.82012
15 Cr -0.00000 -0.00000 -0.63100
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0771 -2.7617 14.2892
9 Pt 5.7778 -0.1469 14.2892
10 Cr 3.0911 -0.8283 14.3976
11 Pt 1.5596 -0.4179 16.7647
12 Pt 3.5015 -2.3598 16.7647
13 Pt 4.2123 0.2929 16.7647
14 Pt 7.6919 -2.0610 14.2892
15 Cr 6.1823 -1.6565 16.7570
Pt
Pt Cr
Pt
Pt
Cr
Pt Pt Pt
Cr Pt
Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 13:16:51 -88.579718 3 37
iter: 2 13:18:25 -1.9 -98.520359 5 82
iter: 3 13:19:43 -1.2 -89.116653 5 64
iter: 4 13:20:52 -1.8 -88.419222 3 55
iter: 5 13:21:24 -2.2 -88.350242 3 11
iter: 6 13:21:52 -2.3 -88.308238 3 7
iter: 7 13:22:28 -2.5 -88.289100 3 17
iter: 8 13:22:58 -2.7 -88.284504 2 8
iter: 9 13:23:22 -2.9 -88.282275 2 3
iter: 10 13:23:52 -3.0 -88.280410 3 10
iter: 11 13:24:25 -3.0 -88.280053 3 11
iter: 12 13:24:49 -3.1 -88.282372 2 3
iter: 13 13:25:14 -3.3 -88.282837 2 4
iter: 14 13:25:39 -3.2 -88.281794 2 2
iter: 15 13:26:03 -3.3 -88.281734 2 3
iter: 16 13:26:27 -3.4 -88.282439 2 3
iter: 17 13:26:52 -3.4 -88.284382 2 3
iter: 18 13:27:18 -3.6 -88.285009 2 5
iter: 19 13:27:41 -3.6 -88.283827 2 2
iter: 20 13:28:06 -3.7 -88.282700 2 2
iter: 21 13:28:29 -3.7 -88.283083 2 2
iter: 22 13:28:52 -3.8 -88.281746 2 2
iter: 23 13:29:17 -3.9 -88.281820 2 2
iter: 24 13:29:40 -3.9 -88.282113 2 2
iter: 25 13:30:02 -4.1 -88.281599 2 1
iter: 26 13:30:27 -4.1 -88.281515 2 2
iter: 27 13:30:50 -4.2 -88.281672 2 2
iter: 28 13:31:13 -4.3 -88.281777 2 1
iter: 29 13:31:36 -4.3 -88.281746 2 1
iter: 30 13:31:59 -4.3 -88.281940 2 1
iter: 31 13:32:21 -4.5 -88.281779 2 1
iter: 32 13:32:45 -4.5 -88.281845 2 1
iter: 33 13:33:07 -4.4 -88.281978 2 1
iter: 34 13:33:29 -4.7 -88.281991 2 1
iter: 35 13:33:53 -4.5 -88.282137 2 1
iter: 36 13:34:15 -4.6 -88.282107 2 1
iter: 37 13:34:38 -4.7 -88.282159 2 1
iter: 38 13:35:01 -4.6 -88.282125 2 1
iter: 39 13:35:24 -4.5 -88.282070 2 1
iter: 40 13:35:46 -4.4 -88.283027 2 1
iter: 41 13:36:10 -4.7 -88.282747 2 1
iter: 42 13:36:32 -4.5 -88.282299 2 1
iter: 43 13:36:54 -4.6 -88.282496 2 1
iter: 44 13:37:18 -4.5 -88.282548 2 1
iter: 45 13:37:40 -4.7 -88.282837 2 1
iter: 46 13:38:03 -4.5 -88.282872 1 1
iter: 47 13:38:26 -4.8 -88.282461 2 1
iter: 48 13:38:49 -5.2 -88.282722 2 1
------------------------------------
Converged After 48 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -230.556336
Potential: +174.524510
External: +0.000000
XC: -33.575027
Entropy (-ST): -1.119148
Local: +1.883705
-------------------------
Free Energy: -88.842296
Zero Kelvin: -88.282722
Fermi Level: -4.78838
Dipole Moment: [-14.06517803 3.76875309 -0.01725008]
Forces in eV/Ang:
0 Pt 0.44401 -0.11897 3.62239
1 Pt -0.11897 0.44401 3.62239
2 Pt -0.32504 -0.32504 3.62239
3 Cr 0.00000 0.00000 9.69516
4 Pt -3.81813 -3.81813 -0.67472
5 Pt -1.39753 5.21566 -0.67472
6 Cr -0.00000 -0.00000 -1.91370
7 Pt 5.21566 -1.39753 -0.67472
8 Pt 0.16186 0.16186 -3.68783
9 Pt 0.05924 -0.22110 -3.68783
10 Cr -0.00000 -0.00000 -2.54896
11 Pt 0.03201 -0.00858 -0.77273
12 Pt -0.00858 0.03201 -0.77273
13 Pt -0.02343 -0.02343 -0.77273
14 Pt -0.22110 0.05924 -3.68783
15 Cr -0.00000 -0.00000 -0.65737
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0790 -2.7598 14.2493
9 Pt 5.7784 -0.1494 14.2493
10 Cr 3.0911 -0.8283 14.3693
11 Pt 1.5602 -0.4181 16.7564
12 Pt 3.5013 -2.3592 16.7564
13 Pt 4.2119 0.2925 16.7564
14 Pt 7.6894 -2.0604 14.2493
15 Cr 6.1823 -1.6565 16.7498
Pt
Pt Cr
Pt
Pt
Cr
Pt Pt Pt
Cr Pt
Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 13:40:39 -87.994529 3 33
iter: 2 13:42:14 -2.0 -92.854682 5 83
iter: 3 13:43:30 -1.4 -88.365745 4 60
iter: 4 13:44:36 -1.8 -87.877552 3 50
iter: 5 13:45:03 -2.3 -87.842154 3 5
iter: 6 13:45:40 -2.5 -87.815222 2 16
iter: 7 13:46:11 -2.7 -87.813826 2 10
iter: 8 13:46:37 -2.8 -87.811963 2 4
iter: 9 13:47:09 -2.9 -87.809726 3 10
iter: 10 13:47:45 -3.0 -87.809536 3 16
iter: 11 13:48:16 -3.0 -87.809411 2 9
iter: 12 13:48:43 -3.1 -87.811197 2 4
iter: 13 13:49:09 -3.2 -87.810620 2 5
iter: 14 13:49:33 -3.2 -87.810868 2 2
iter: 15 13:50:00 -3.3 -87.811384 2 4
iter: 16 13:50:25 -3.4 -87.811484 2 3
iter: 17 13:50:53 -3.4 -87.812349 2 6
iter: 18 13:51:18 -3.3 -87.811732 2 2
iter: 19 13:51:43 -3.4 -87.811586 2 4
iter: 20 13:52:08 -3.6 -87.811610 2 3
iter: 21 13:52:34 -3.5 -87.812259 2 2
iter: 22 13:52:59 -3.6 -87.812210 2 4
iter: 23 13:53:23 -3.6 -87.812165 2 2
iter: 24 13:53:49 -3.7 -87.811942 2 3
iter: 25 13:54:13 -3.7 -87.811265 2 2
iter: 26 13:54:37 -3.7 -87.810874 2 2
iter: 27 13:55:03 -4.0 -87.810789 2 2
iter: 28 13:55:27 -4.0 -87.810777 2 3
iter: 29 13:55:51 -3.7 -87.811562 2 2
iter: 30 13:56:17 -3.7 -87.810439 2 2
iter: 31 13:56:39 -3.7 -87.810699 2 1
iter: 32 13:57:04 -3.7 -87.810187 2 2
iter: 33 13:57:37 -3.6 -87.812330 2 11
iter: 34 13:58:04 -3.1 -87.812321 2 6
iter: 35 13:58:30 -3.7 -87.811989 2 4
iter: 36 13:58:55 -4.1 -87.812992 2 2
iter: 37 13:59:18 -4.0 -87.812622 2 1
iter: 38 13:59:41 -3.9 -87.812293 2 1
iter: 39 14:00:06 -4.0 -87.812126 2 1
iter: 40 14:00:29 -4.1 -87.811840 2 2
iter: 41 14:00:53 -4.5 -87.811433 2 1
iter: 42 14:01:17 -4.5 -87.811517 2 1
iter: 43 14:01:40 -4.6 -87.811464 2 1
iter: 44 14:02:04 -4.5 -87.811634 2 2
iter: 45 14:02:29 -3.9 -87.811637 1 2
iter: 46 14:02:52 -4.8 -87.811728 1 1
iter: 47 14:03:15 -4.5 -87.811460 1 1
iter: 48 14:03:40 -4.6 -87.811579 2 1
iter: 49 14:04:02 -4.9 -87.811529 2 1
iter: 50 14:04:26 -5.0 -87.811701 1 1
iter: 51 14:04:50 -4.9 -87.811509 1 1
iter: 52 14:05:13 -4.9 -87.811599 1 1
iter: 53 14:05:36 -4.8 -87.811628 1 1
iter: 54 14:06:01 -4.7 -87.811563 2 1
iter: 55 14:06:23 -4.7 -87.811543 2 1
iter: 56 14:06:47 -4.8 -87.811580 2 1
iter: 57 14:07:11 -4.6 -87.811586 1 1
iter: 58 14:07:34 -4.5 -87.811575 1 1
iter: 59 14:07:57 -4.6 -87.811711 1 1
iter: 60 14:08:22 -4.6 -87.811503 2 1
iter: 61 14:08:44 -4.5 -87.811747 2 1
iter: 62 14:09:08 -4.7 -87.811301 2 1
iter: 63 14:09:32 -4.6 -87.811558 2 1
iter: 64 14:09:55 -4.7 -87.811512 2 1
iter: 65 14:10:18 -4.7 -87.811688 1 1
iter: 66 14:10:43 -4.9 -87.811680 1 1
iter: 67 14:11:05 -4.9 -87.811729 1 1
iter: 68 14:11:29 -4.7 -87.811625 1 1
iter: 69 14:11:53 -4.8 -87.811691 1 1
iter: 70 14:12:16 -4.8 -87.811700 1 1
iter: 71 14:12:39 -4.9 -87.811636 1 1
iter: 72 14:13:03 -5.3 -87.811631 1 1
------------------------------------
Converged After 72 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -214.896145
Potential: +160.622185
External: +0.000000
XC: -34.883333
Entropy (-ST): -1.103229
Local: +1.897277
-------------------------
Free Energy: -88.363246
Zero Kelvin: -87.811631
Fermi Level: -4.78516
Dipole Moment: [-14.08939026 3.77524074 -0.02051067]
Forces in eV/Ang:
0 Pt 0.45139 -0.12095 3.59272
1 Pt -0.12095 0.45139 3.59272
2 Pt -0.33044 -0.33044 3.59272
3 Cr 0.00000 0.00000 9.60463
4 Pt -3.86009 -3.86009 -0.55404
5 Pt -1.41289 5.27298 -0.55404
6 Cr -0.00000 -0.00000 -2.18718
7 Pt 5.27298 -1.41289 -0.55404
8 Pt 0.08253 0.08253 -3.52453
9 Pt 0.03021 -0.11274 -3.52453
10 Cr -0.00000 -0.00000 -2.69330
11 Pt -0.00275 0.00074 -0.84872
12 Pt 0.00074 -0.00275 -0.84872
13 Pt 0.00201 0.00201 -0.84872
14 Pt -0.11274 0.03021 -3.52453
15 Cr -0.00000 -0.00000 -0.67757
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0803 -2.7585 14.2093
9 Pt 5.7789 -0.1513 14.2093
10 Cr 3.0911 -0.8283 14.3384
11 Pt 1.5608 -0.4182 16.7474
12 Pt 3.5012 -2.3586 16.7474
13 Pt 4.2114 0.2920 16.7474
14 Pt 7.6875 -2.0599 14.2093
15 Cr 6.1823 -1.6565 16.7423
Pt
Pt Cr
Pt
Pt
Cr
Pt Pt Pt
Cr Pt
Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 14:14:57 -87.507273 3 36
iter: 2 14:16:35 -1.9 -95.138666 6 88
iter: 3 14:17:51 -1.3 -88.045870 5 63
iter: 4 14:19:03 -1.7 -87.355006 3 58
iter: 5 14:19:33 -2.2 -87.297617 3 9
iter: 6 14:20:03 -2.4 -87.257498 2 10
iter: 7 14:20:36 -2.6 -87.247869 2 13
iter: 8 14:21:03 -2.7 -87.245670 2 7
iter: 9 14:21:28 -2.9 -87.243489 2 4
iter: 10 14:22:02 -2.9 -87.241082 3 14
iter: 11 14:22:27 -3.0 -87.242145 2 4
iter: 12 14:22:53 -3.2 -87.241815 2 6
iter: 13 14:23:17 -3.3 -87.242029 2 3
iter: 14 14:23:41 -3.3 -87.243841 2 3
iter: 15 14:24:08 -3.2 -87.244402 2 6
iter: 16 14:24:34 -3.2 -87.243091 2 5
iter: 17 14:24:58 -3.5 -87.244439 2 3
iter: 18 14:25:22 -3.5 -87.244810 2 3
iter: 19 14:25:46 -3.6 -87.245060 2 3
iter: 20 14:26:09 -3.8 -87.243713 2 2
iter: 21 14:26:32 -4.0 -87.243335 2 2
iter: 22 14:26:54 -4.0 -87.243444 2 1
iter: 23 14:27:17 -4.1 -87.243117 2 2
iter: 24 14:27:40 -4.0 -87.242662 2 2
iter: 25 14:28:04 -3.9 -87.242882 2 2
iter: 26 14:28:28 -3.9 -87.243734 1 3
iter: 27 14:28:50 -3.9 -87.242757 2 1
iter: 28 14:29:12 -3.9 -87.242402 2 1
iter: 29 14:29:34 -4.1 -87.242253 2 1
iter: 30 14:29:58 -4.4 -87.242604 2 2
iter: 31 14:30:20 -4.1 -87.243064 2 1
iter: 32 14:30:42 -4.2 -87.243080 2 1
iter: 33 14:31:04 -4.2 -87.242671 2 1
iter: 34 14:31:26 -4.1 -87.242318 2 1
iter: 35 14:31:50 -4.0 -87.243328 2 2
iter: 36 14:32:12 -4.2 -87.243040 2 1
iter: 37 14:32:35 -4.2 -87.243388 2 2
iter: 38 14:32:57 -4.1 -87.243841 2 1
iter: 39 14:33:20 -4.1 -87.244065 1 1
iter: 40 14:33:42 -4.4 -87.243489 2 1
iter: 41 14:34:04 -4.8 -87.243081 2 1
iter: 42 14:34:26 -4.8 -87.243494 2 1
iter: 43 14:34:48 -4.6 -87.243811 2 1
iter: 44 14:35:11 -4.4 -87.243700 2 1
iter: 45 14:35:33 -4.4 -87.243037 2 1
iter: 46 14:35:55 -4.7 -87.243095 2 1
iter: 47 14:36:17 -4.8 -87.243932 2 1
iter: 48 14:36:40 -5.0 -87.243843 2 1
iter: 49 14:37:02 -4.9 -87.243030 2 1
iter: 50 14:37:24 -4.9 -87.243765 2 1
iter: 51 14:37:46 -4.6 -87.244040 1 1
iter: 52 14:38:09 -4.4 -87.243686 2 1
iter: 53 14:38:31 -4.6 -87.243059 2 1
iter: 54 14:38:53 -5.2 -87.243415 2 1
------------------------------------
Converged After 54 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -196.640626
Potential: +144.426810
External: +0.000000
XC: -36.401053
Entropy (-ST): -1.084675
Local: +1.913792
-------------------------
Free Energy: -87.785753
Zero Kelvin: -87.243415
Fermi Level: -4.78555
Dipole Moment: [-14.10106778 3.77836973 -0.02367766]
Forces in eV/Ang:
0 Pt 0.46020 -0.12331 3.56359
1 Pt -0.12331 0.46020 3.56359
2 Pt -0.33689 -0.33689 3.56359
3 Cr 0.00000 0.00000 9.51030
4 Pt -3.88899 -3.88899 -0.45892
5 Pt -1.42347 5.31246 -0.45892
6 Cr -0.00000 -0.00000 -2.50435
7 Pt 5.31246 -1.42347 -0.45892
8 Pt 0.01787 0.01787 -3.32028
9 Pt 0.00654 -0.02441 -3.32028
10 Cr -0.00000 -0.00000 -2.84636
11 Pt -0.03483 0.00933 -0.91587
12 Pt 0.00933 -0.03483 -0.91587
13 Pt 0.02549 0.02549 -0.91587
14 Pt -0.02441 0.00654 -3.32028
15 Cr -0.00000 -0.00000 -0.69465
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0815 -2.7573 14.1694
9 Pt 5.7794 -0.1528 14.1694
10 Cr 3.0911 -0.8283 14.3043
11 Pt 1.5614 -0.4184 16.7377
12 Pt 3.5010 -2.3580 16.7377
13 Pt 4.2110 0.2916 16.7377
14 Pt 7.6860 -2.0594 14.1694
15 Cr 6.1823 -1.6565 16.7343
Pt
Pt Cr
Pt
Pt
Cr
Pt Pt Pt
Cr Pt
Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 14:40:46 -86.818514 3 36
iter: 2 14:42:23 -1.9 -94.195845 5 86
iter: 3 14:43:39 -1.3 -87.293001 4 63
iter: 4 14:44:49 -1.8 -86.667357 3 56
iter: 5 14:45:18 -2.2 -86.615336 3 8
iter: 6 14:45:49 -2.4 -86.576450 2 11
iter: 7 14:46:21 -2.6 -86.568385 2 12
iter: 8 14:46:49 -2.7 -86.566792 2 8
iter: 9 14:47:16 -2.8 -86.565190 2 6
iter: 10 14:47:51 -2.9 -86.561643 3 15
iter: 11 14:48:15 -3.0 -86.563199 2 3
iter: 12 14:48:40 -3.2 -86.562735 2 5
iter: 13 14:49:04 -3.3 -86.562871 2 2
iter: 14 14:49:27 -3.3 -86.564206 2 2
iter: 15 14:49:54 -3.2 -86.565459 2 7
iter: 16 14:50:20 -3.2 -86.563796 2 5
iter: 17 14:50:44 -3.5 -86.564852 2 3
iter: 18 14:51:08 -3.6 -86.565011 2 3
iter: 19 14:51:31 -3.6 -86.564429 2 2
iter: 20 14:51:55 -3.8 -86.563907 2 2
iter: 21 14:52:18 -4.1 -86.563485 2 2
iter: 22 14:52:40 -4.0 -86.563834 2 1
iter: 23 14:53:03 -4.0 -86.563546 2 2
iter: 24 14:53:25 -4.1 -86.563585 2 1
iter: 25 14:53:49 -4.1 -86.563128 2 2
iter: 26 14:54:11 -4.3 -86.563019 2 1
iter: 27 14:54:33 -4.3 -86.563098 2 1
iter: 28 14:54:55 -4.5 -86.563010 2 1
iter: 29 14:55:18 -4.6 -86.563143 2 1
iter: 30 14:55:40 -4.6 -86.563125 2 1
iter: 31 14:56:02 -4.6 -86.563307 2 1
iter: 32 14:56:24 -4.6 -86.563604 2 1
iter: 33 14:56:47 -4.7 -86.564028 2 1
iter: 34 14:57:09 -4.9 -86.564178 2 1
iter: 35 14:57:31 -4.6 -86.563403 2 1
iter: 36 14:57:54 -4.7 -86.563586 2 1
iter: 37 14:58:16 -4.9 -86.563941 2 1
iter: 38 14:58:38 -5.0 -86.564411 1 1
iter: 39 14:59:00 -5.2 -86.563921 2 1
------------------------------------
Converged After 39 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -175.485514
Potential: +125.674013
External: +0.000000
XC: -38.148804
Entropy (-ST): -1.063039
Local: +1.927904
-------------------------
Free Energy: -87.095440
Zero Kelvin: -86.563921
Fermi Level: -4.78558
Dipole Moment: [-14.10589502 3.77966318 -0.02746852]
Forces in eV/Ang:
0 Pt 0.47030 -0.12602 3.53179
1 Pt -0.12602 0.47030 3.53179
2 Pt -0.34429 -0.34429 3.53179
3 Cr 0.00000 0.00000 9.40654
4 Pt -3.92340 -3.92340 -0.39698
5 Pt -1.43606 5.35946 -0.39698
6 Cr -0.00000 -0.00000 -2.86742
7 Pt 5.35946 -1.43606 -0.39698
8 Pt -0.04889 -0.04889 -3.09229
9 Pt -0.01789 0.06678 -3.09229
10 Cr -0.00000 -0.00000 -3.02313
11 Pt -0.06619 0.01773 -0.97220
12 Pt 0.01773 -0.06619 -0.97220
13 Pt 0.04845 0.04845 -0.97220
14 Pt 0.06678 -0.01789 -3.09229
15 Cr -0.00000 -0.00000 -0.70770
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0824 -2.7564 14.1294
9 Pt 5.7797 -0.1541 14.1294
10 Cr 3.0911 -0.8283 14.2665
11 Pt 1.5620 -0.4185 16.7274
12 Pt 3.5009 -2.3574 16.7274
13 Pt 4.2105 0.2911 16.7274
14 Pt 7.6847 -2.0591 14.1294
15 Cr 6.1823 -1.6565 16.7260
Pt
Pt Cr
Pt
Pt
Cr
Pt Pt Pt
Cr Pt
Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 15:00:58 -86.146778 3 41
iter: 2 15:02:37 -1.9 -97.996015 5 89
iter: 3 15:03:56 -1.2 -86.764660 5 66
iter: 4 15:05:12 -1.7 -85.964023 3 63
iter: 5 15:05:46 -2.1 -85.855303 3 14
iter: 6 15:06:15 -2.3 -85.797962 2 8
iter: 7 15:06:49 -2.4 -85.770893 2 14
iter: 8 15:07:25 -2.6 -85.768709 2 17
iter: 9 15:07:53 -2.7 -85.764596 2 7
iter: 10 15:08:35 -2.9 -85.771547 2 23
iter: 11 15:09:08 -2.6 -85.763257 2 13
iter: 12 15:09:44 -2.8 -85.762319 2 17
iter: 13 15:10:09 -3.0 -85.764076 2 4
iter: 14 15:10:33 -3.1 -85.760466 2 3
iter: 15 15:10:58 -3.3 -85.760380 2 3
iter: 16 15:11:25 -3.3 -85.763137 2 7
iter: 17 15:11:50 -3.2 -85.762898 2 4
iter: 18 15:12:22 -3.4 -85.764163 2 12
iter: 19 15:12:48 -3.1 -85.762258 2 5
iter: 20 15:13:12 -3.4 -85.763535 2 3
iter: 21 15:13:36 -3.6 -85.763371 2 2
iter: 22 15:13:59 -3.7 -85.762534 2 2
iter: 23 15:14:22 -3.8 -85.762709 2 2
iter: 24 15:14:46 -3.9 -85.760980 2 2
iter: 25 15:15:09 -4.0 -85.760054 2 2
iter: 26 15:15:32 -4.0 -85.759127 2 2
iter: 27 15:15:56 -4.0 -85.760307 2 2
iter: 28 15:16:19 -4.2 -85.762080 2 2
iter: 29 15:16:41 -4.2 -85.761831 2 1
iter: 30 15:17:04 -4.3 -85.761183 2 1
iter: 31 15:17:26 -4.4 -85.760831 2 1
iter: 32 15:17:49 -4.6 -85.761297 2 1
iter: 33 15:18:11 -4.5 -85.761614 2 1
iter: 34 15:18:33 -4.5 -85.761915 1 1
iter: 35 15:18:56 -4.6 -85.763087 2 1
iter: 36 15:19:18 -4.6 -85.763408 2 1
iter: 37 15:19:41 -4.4 -85.761785 2 1
iter: 38 15:20:03 -4.7 -85.761705 1 1
iter: 39 15:20:26 -4.9 -85.762202 2 1
iter: 40 15:20:48 -4.8 -85.762099 1 1
iter: 41 15:21:10 -5.0 -85.762324 2 1
iter: 42 15:21:33 -4.8 -85.761919 1 1
iter: 43 15:21:55 -4.9 -85.761856 1 1
iter: 44 15:22:18 -4.9 -85.760890 2 1
iter: 45 15:22:40 -4.8 -85.761994 1 1
iter: 46 15:23:03 -4.9 -85.761961 1 1
iter: 47 15:23:25 -5.2 -85.762007 1 1
------------------------------------
Converged After 47 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -151.245133
Potential: +104.201264
External: +0.000000
XC: -40.144304
Entropy (-ST): -1.038312
Local: +1.945324
-------------------------
Free Energy: -86.281163
Zero Kelvin: -85.762007
Fermi Level: -4.78153
Dipole Moment: [-14.10394689 3.77914118 -0.0308924 ]
Forces in eV/Ang:
0 Pt 0.48104 -0.12889 3.49790
1 Pt -0.12889 0.48104 3.49790
2 Pt -0.35214 -0.35214 3.49790
3 Cr 0.00000 0.00000 9.29175
4 Pt -3.96877 -3.96877 -0.37578
5 Pt -1.45267 5.42144 -0.37578
6 Cr -0.00000 -0.00000 -3.28404
7 Pt 5.42144 -1.45267 -0.37578
8 Pt -0.10465 -0.10465 -2.77791
9 Pt -0.03830 0.14295 -2.77791
10 Cr -0.00000 -0.00000 -3.20970
11 Pt -0.09837 0.02636 -1.01730
12 Pt 0.02636 -0.09837 -1.01730
13 Pt 0.07201 0.07201 -1.01730
14 Pt 0.14295 -0.03830 -2.77791
15 Cr -0.00000 -0.00000 -0.71712
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0832 -2.7556 14.0919
9 Pt 5.7800 -0.1552 14.0919
10 Cr 3.0911 -0.8283 14.2265
11 Pt 1.5626 -0.4187 16.7171
12 Pt 3.5007 -2.3568 16.7171
13 Pt 4.2101 0.2907 16.7171
14 Pt 7.6836 -2.0588 14.0919
15 Cr 6.1823 -1.6565 16.7176
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt
Pt Cr
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 15:25:21 -85.216794 2 39
iter: 2 15:27:00 -1.9 -95.391618 4 89
iter: 3 15:28:19 -1.2 -85.761412 5 65
iter: 4 15:29:35 -1.7 -85.039711 3 62
iter: 5 15:30:07 -2.1 -84.954113 2 12
iter: 6 15:30:35 -2.3 -84.903687 2 8
iter: 7 15:31:08 -2.5 -84.883398 2 13
iter: 8 15:31:43 -2.6 -84.882382 2 15
iter: 9 15:32:11 -2.7 -84.878724 2 7
iter: 10 15:32:51 -2.9 -84.883731 2 22
iter: 11 15:33:26 -2.6 -84.876116 2 15
iter: 12 15:34:00 -2.9 -84.876740 2 14
iter: 13 15:34:25 -3.1 -84.877775 2 4
iter: 14 15:34:48 -3.2 -84.874921 1 2
iter: 15 15:35:13 -3.3 -84.875088 2 4
iter: 16 15:35:38 -3.3 -84.878078 2 3
iter: 17 15:36:06 -3.4 -84.878490 2 8
iter: 18 15:36:29 -3.3 -84.876678 2 2
iter: 19 15:36:53 -3.4 -84.876164 2 3
iter: 20 15:37:17 -3.6 -84.876179 2 2
iter: 21 15:37:40 -3.6 -84.877319 2 2
iter: 22 15:38:06 -3.6 -84.877904 2 5
iter: 23 15:38:29 -3.5 -84.876945 2 2
iter: 24 15:38:55 -3.6 -84.876310 2 5
iter: 25 15:39:18 -3.6 -84.876439 2 2
iter: 26 15:39:42 -3.8 -84.876841 1 2
iter: 27 15:40:08 -4.0 -84.876485 2 6
iter: 28 15:40:32 -3.3 -84.876492 2 2
iter: 29 15:40:57 -3.3 -84.876707 2 4
iter: 30 15:41:21 -3.6 -84.877173 2 3
iter: 31 15:41:49 -3.4 -84.875883 2 8
iter: 32 15:42:14 -3.7 -84.875994 2 4
iter: 33 15:42:39 -3.5 -84.876239 2 3
iter: 34 15:43:03 -4.0 -84.876531 2 3
iter: 35 15:43:25 -4.2 -84.876418 2 1
iter: 36 15:43:47 -4.1 -84.876279 1 1
iter: 37 15:44:10 -4.1 -84.876232 1 1
iter: 38 15:44:32 -4.1 -84.876308 1 1
iter: 39 15:44:55 -4.1 -84.876151 2 1
iter: 40 15:45:18 -4.5 -84.876449 2 2
iter: 41 15:45:41 -4.1 -84.876589 2 2
iter: 42 15:46:04 -4.6 -84.876635 2 1
iter: 43 15:46:26 -4.7 -84.876634 2 1
iter: 44 15:46:51 -4.7 -84.876478 1 1
iter: 45 15:47:14 -4.7 -84.876555 1 1
iter: 46 15:47:36 -4.6 -84.876515 2 1
iter: 47 15:47:58 -4.4 -84.876227 1 1
iter: 48 15:48:21 -4.5 -84.876405 1 1
iter: 49 15:48:43 -4.4 -84.876368 1 1
iter: 50 15:49:06 -4.5 -84.876673 2 1
iter: 51 15:49:28 -5.2 -84.876344 1 1
------------------------------------
Converged After 51 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -125.237277
Potential: +81.184009
External: +0.000000
XC: -42.275331
Entropy (-ST): -1.012476
Local: +1.958493
-------------------------
Free Energy: -85.382582
Zero Kelvin: -84.876344
Fermi Level: -4.78064
Dipole Moment: [-14.1015992 3.77851212 -0.03511421]
Forces in eV/Ang:
0 Pt 0.49140 -0.13167 3.46439
1 Pt -0.13167 0.49140 3.46439
2 Pt -0.35973 -0.35973 3.46439
3 Cr 0.00000 0.00000 9.17318
4 Pt -4.02901 -4.02901 -0.40343
5 Pt -1.47472 5.50373 -0.40343
6 Cr -0.00000 -0.00000 -3.72677
7 Pt 5.50373 -1.47472 -0.40343
8 Pt -0.16290 -0.16290 -2.44688
9 Pt -0.05963 0.22253 -2.44688
10 Cr -0.00000 -0.00000 -3.38511
11 Pt -0.12973 0.03476 -1.05288
12 Pt 0.03476 -0.12973 -1.05288
13 Pt 0.09497 0.09497 -1.05288
14 Pt 0.22253 -0.05963 -2.44688
15 Cr -0.00000 -0.00000 -0.72679
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0839 -2.7549 14.0586
9 Pt 5.7802 -0.1561 14.0586
10 Cr 3.0911 -0.8283 14.1865
11 Pt 1.5633 -0.4189 16.7074
12 Pt 3.5005 -2.3561 16.7074
13 Pt 4.2096 0.2902 16.7074
14 Pt 7.6827 -2.0586 14.0586
15 Cr 6.1823 -1.6565 16.7095
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 15:51:26 -84.389563 2 40
iter: 2 15:53:01 -1.8 -98.696667 5 82
iter: 3 15:54:22 -1.1 -84.853967 4 67
iter: 4 15:55:33 -1.8 -84.191318 3 54
iter: 5 15:56:08 -2.1 -84.072781 2 16
iter: 6 15:56:36 -2.2 -84.008812 2 7
iter: 7 15:57:11 -2.4 -83.978614 2 15
iter: 8 15:57:50 -2.6 -83.975876 2 19
iter: 9 15:58:18 -2.7 -83.971006 2 7
iter: 10 15:59:00 -2.9 -83.977787 2 23
iter: 11 15:59:29 -2.6 -83.970485 2 9
iter: 12 16:00:08 -2.7 -83.968186 2 19
iter: 13 16:00:32 -3.1 -83.968596 2 3
iter: 14 16:00:55 -3.2 -83.967176 2 2
iter: 15 16:01:20 -3.3 -83.967320 2 3
iter: 16 16:01:46 -3.4 -83.969697 2 5
iter: 17 16:02:09 -3.2 -83.970236 2 2
iter: 18 16:02:44 -3.4 -83.971369 2 15
iter: 19 16:03:11 -3.0 -83.968106 2 6
iter: 20 16:03:36 -3.3 -83.968874 2 4
iter: 21 16:04:01 -3.5 -83.968344 2 4
iter: 22 16:04:25 -3.7 -83.967338 2 2
iter: 23 16:04:48 -3.8 -83.968314 2 2
iter: 24 16:05:11 -3.8 -83.967483 2 2
iter: 25 16:05:35 -3.9 -83.966188 2 2
iter: 26 16:05:58 -4.2 -83.966362 2 2
iter: 27 16:06:21 -4.2 -83.967288 2 1
iter: 28 16:06:43 -4.3 -83.967267 2 1
iter: 29 16:07:05 -4.2 -83.967366 2 1
iter: 30 16:07:28 -4.2 -83.967792 2 1
iter: 31 16:07:50 -4.3 -83.966816 2 1
iter: 32 16:08:14 -4.2 -83.967268 2 2
iter: 33 16:08:36 -4.4 -83.967809 2 1
iter: 34 16:08:59 -4.5 -83.967997 1 1
iter: 35 16:09:21 -4.5 -83.968189 1 1
iter: 36 16:09:44 -4.5 -83.969192 2 1
iter: 37 16:10:06 -4.5 -83.967685 1 1
iter: 38 16:10:29 -4.7 -83.967672 1 1
iter: 39 16:10:51 -4.8 -83.969193 2 1
iter: 40 16:11:13 -4.8 -83.968762 2 1
iter: 41 16:11:36 -4.8 -83.967838 1 1
iter: 42 16:11:58 -4.9 -83.968756 2 1
iter: 43 16:12:21 -4.6 -83.967045 2 1
iter: 44 16:12:43 -4.9 -83.967952 1 1
iter: 45 16:13:06 -4.8 -83.968080 1 1
iter: 46 16:13:28 -4.6 -83.967696 2 1
iter: 47 16:13:51 -4.7 -83.967839 1 1
iter: 48 16:14:13 -5.0 -83.968088 1 1
iter: 49 16:14:36 -5.0 -83.967339 2 1
------------------------------------
Converged After 49 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -99.325464
Potential: +58.275814
External: +0.000000
XC: -44.396885
Entropy (-ST): -0.988058
Local: +1.973226
-------------------------
Free Energy: -84.461368
Zero Kelvin: -83.967339
Fermi Level: -4.78083
Dipole Moment: [-14.09822914 3.77760911 -0.03718218]
Forces in eV/Ang:
0 Pt 0.50089 -0.13421 3.43728
1 Pt -0.13421 0.50089 3.43728
2 Pt -0.36667 -0.36667 3.43728
3 Cr 0.00000 0.00000 9.06010
4 Pt -4.08963 -4.08963 -0.48142
5 Pt -1.49691 5.58654 -0.48142
6 Cr -0.00000 -0.00000 -4.16765
7 Pt 5.58654 -1.49691 -0.48142
8 Pt -0.21148 -0.21148 -2.06272
9 Pt -0.07741 0.28889 -2.06272
10 Cr -0.00000 -0.00000 -3.51575
11 Pt -0.15663 0.04197 -1.08063
12 Pt 0.04197 -0.15663 -1.08063
13 Pt 0.11466 0.11466 -1.08063
14 Pt 0.28889 -0.07741 -2.06272
15 Cr -0.00000 -0.00000 -0.73553
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0845 -2.7543 14.0295
9 Pt 5.7804 -0.1569 14.0295
10 Cr 3.0911 -0.8283 14.1465
11 Pt 1.5639 -0.4190 16.6981
12 Pt 3.5004 -2.3555 16.6981
13 Pt 4.2092 0.2898 16.6981
14 Pt 7.6819 -2.0584 14.0295
15 Cr 6.1823 -1.6565 16.7017
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 16:16:30 -83.338566 2 37
iter: 2 16:17:58 -1.9 -93.248989 4 75
iter: 3 16:19:15 -1.2 -83.598991 4 64
iter: 4 16:20:14 -1.9 -83.169596 2 43
iter: 5 16:20:45 -2.2 -83.117386 2 10
iter: 6 16:21:11 -2.4 -83.078398 2 5
iter: 7 16:21:42 -2.6 -83.062243 2 11
iter: 8 16:22:12 -2.7 -83.061298 2 10
iter: 9 16:22:38 -2.8 -83.058548 2 5
iter: 10 16:23:17 -2.9 -83.060490 2 19
iter: 11 16:23:48 -2.8 -83.055923 2 11
iter: 12 16:24:22 -3.1 -83.057568 2 14
iter: 13 16:24:47 -3.1 -83.056577 2 4
iter: 14 16:25:10 -3.3 -83.056544 2 2
iter: 15 16:25:47 -3.4 -83.061539 2 17
iter: 16 16:26:10 -2.8 -83.060987 1 2
iter: 17 16:26:52 -2.8 -83.061521 2 23
iter: 18 16:27:22 -2.8 -83.058898 2 9
iter: 19 16:28:02 -3.2 -83.061941 2 21
iter: 20 16:28:38 -2.8 -83.057779 2 17
iter: 21 16:29:04 -3.5 -83.058676 1 5
iter: 22 16:29:28 -3.3 -83.058264 2 2
iter: 23 16:29:51 -3.3 -83.058143 2 2
iter: 24 16:30:18 -3.4 -83.057723 2 6
iter: 25 16:30:40 -4.0 -83.057654 2 1
iter: 26 16:31:04 -4.0 -83.056651 2 2
iter: 27 16:31:26 -4.3 -83.056959 2 1
iter: 28 16:31:49 -4.2 -83.056748 2 1
iter: 29 16:32:11 -4.2 -83.056797 2 1
iter: 30 16:32:34 -4.2 -83.057047 2 2
iter: 31 16:32:57 -4.2 -83.057058 2 1
iter: 32 16:33:19 -4.1 -83.057031 2 1
iter: 33 16:33:42 -4.0 -83.057429 1 1
iter: 34 16:34:04 -3.9 -83.057190 2 1
iter: 35 16:34:27 -3.8 -83.057118 2 1
iter: 36 16:34:50 -3.8 -83.057093 2 2
iter: 37 16:35:12 -4.2 -83.057079 2 1
iter: 38 16:35:35 -4.2 -83.057361 1 1
iter: 39 16:35:57 -4.2 -83.057503 1 1
iter: 40 16:36:20 -4.2 -83.057354 1 1
iter: 41 16:36:46 -4.2 -83.056881 2 5
iter: 42 16:37:09 -3.4 -83.058143 2 2
iter: 43 16:37:32 -3.6 -83.057935 2 1
iter: 44 16:37:54 -3.7 -83.058202 2 1
iter: 45 16:38:17 -3.8 -83.057917 2 1
iter: 46 16:38:39 -3.9 -83.057212 1 1
iter: 47 16:39:02 -3.7 -83.058075 2 2
iter: 48 16:39:30 -4.2 -83.057974 2 7
iter: 49 16:39:53 -3.5 -83.057375 2 2
iter: 50 16:40:17 -3.7 -83.057443 2 2
iter: 51 16:40:39 -4.1 -83.057750 2 1
iter: 52 16:41:04 -4.0 -83.057805 2 4
iter: 53 16:41:27 -3.4 -83.057605 2 1
iter: 54 16:41:49 -3.4 -83.057915 1 1
iter: 55 16:42:15 -3.4 -83.058512 2 5
iter: 56 16:42:38 -3.2 -83.058168 1 1
iter: 57 16:43:00 -3.2 -83.058240 2 1
iter: 58 16:43:30 -3.2 -83.057497 2 9
iter: 59 16:43:52 -4.4 -83.058238 2 1
iter: 60 16:44:15 -4.9 -83.057708 1 1
iter: 61 16:44:37 -4.6 -83.057485 1 1
iter: 62 16:44:59 -4.7 -83.057549 1 1
iter: 63 16:45:22 -4.7 -83.057173 1 1
iter: 64 16:45:44 -4.6 -83.057672 2 1
iter: 65 16:46:07 -4.3 -83.057837 1 1
iter: 66 16:46:29 -4.5 -83.057885 2 1
iter: 67 16:46:52 -4.5 -83.057240 1 1
iter: 68 16:47:14 -4.1 -83.057906 1 1
iter: 69 16:47:37 -4.1 -83.058317 2 1
iter: 70 16:47:59 -4.2 -83.057368 1 1
iter: 71 16:48:22 -4.4 -83.058003 2 1
iter: 72 16:48:45 -4.5 -83.056970 2 2
iter: 73 16:49:07 -3.8 -83.057549 1 1
iter: 74 16:49:31 -3.9 -83.056748 1 2
iter: 75 16:49:53 -4.3 -83.057816 2 1
iter: 76 16:50:15 -4.7 -83.058127 1 1
iter: 77 16:50:38 -4.6 -83.057880 2 1
iter: 78 16:51:00 -4.8 -83.057391 2 1
iter: 79 16:51:23 -4.5 -83.057423 2 1
iter: 80 16:51:45 -4.7 -83.057385 1 1
iter: 81 16:52:08 -4.3 -83.057600 1 1
iter: 82 16:52:30 -4.3 -83.057408 1 1
iter: 83 16:52:53 -4.2 -83.057725 2 1
iter: 84 16:53:15 -4.2 -83.057750 2 1
iter: 85 16:53:38 -4.7 -83.057287 1 1
iter: 86 16:54:00 -4.5 -83.057087 2 1
iter: 87 16:54:22 -4.7 -83.057644 1 1
iter: 88 16:54:45 -5.2 -83.057569 1 1
------------------------------------
Converged After 88 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -74.155598
Potential: +36.051684
External: +0.000000
XC: -46.461212
Entropy (-ST): -0.965955
Local: +1.990534
-------------------------
Free Energy: -83.540547
Zero Kelvin: -83.057569
Fermi Level: -4.78020
Dipole Moment: [-14.09657391 3.77716559 -0.03899882]
Forces in eV/Ang:
0 Pt 0.50910 -0.13641 3.41159
1 Pt -0.13641 0.50910 3.41159
2 Pt -0.37269 -0.37269 3.41159
3 Cr 0.00000 0.00000 8.94970
4 Pt -4.17193 -4.17193 -0.60048
5 Pt -1.52703 5.69897 -0.60048
6 Cr -0.00000 -0.00000 -4.59175
7 Pt 5.69897 -1.52703 -0.60048
8 Pt -0.25362 -0.25362 -1.69240
9 Pt -0.09283 0.34645 -1.69240
10 Cr -0.00000 -0.00000 -3.62800
11 Pt -0.17746 0.04755 -1.10169
12 Pt 0.04755 -0.17746 -1.10169
13 Pt 0.12991 0.12991 -1.10169
14 Pt 0.34645 -0.09283 -1.69240
15 Cr -0.00000 -0.00000 -0.74010
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0851 -2.7537 14.0040
9 Pt 5.7807 -0.1578 14.0040
10 Cr 3.0911 -0.8283 14.1065
11 Pt 1.5646 -0.4192 16.6892
12 Pt 3.5002 -2.3548 16.6892
13 Pt 4.2086 0.2892 16.6892
14 Pt 7.6810 -2.0581 14.0040
15 Cr 6.1823 -1.6565 16.6940
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 16:56:33 -82.282062 2 29
iter: 2 16:57:58 -2.1 -85.401989 4 73
iter: 3 16:59:09 -1.5 -82.403552 4 56
iter: 4 17:00:04 -2.0 -82.191166 2 38
iter: 5 17:00:28 -2.4 -82.172584 2 3
iter: 6 17:01:04 -2.6 -82.160588 2 16
iter: 7 17:01:33 -2.8 -82.158771 2 8
iter: 8 17:01:58 -2.9 -82.158713 2 4
iter: 9 17:02:33 -2.9 -82.158823 2 15
iter: 10 17:02:58 -2.9 -82.158577 2 4
iter: 11 17:03:41 -3.0 -82.164438 2 24
iter: 12 17:04:13 -2.7 -82.157274 2 12
iter: 13 17:04:41 -3.0 -82.157154 2 7
iter: 14 17:05:10 -3.2 -82.157227 2 9
iter: 15 17:05:34 -3.4 -82.158693 2 2
iter: 16 17:06:01 -3.4 -82.159430 2 6
iter: 17 17:06:27 -3.2 -82.161329 2 5
iter: 18 17:06:58 -3.2 -82.158964 2 11
iter: 19 17:07:22 -3.4 -82.158702 2 2
iter: 20 17:07:45 -3.4 -82.158126 2 2
iter: 21 17:08:08 -3.6 -82.158394 2 2
iter: 22 17:08:36 -3.8 -82.158164 2 7
iter: 23 17:09:00 -3.4 -82.157833 2 3
iter: 24 17:09:27 -3.8 -82.157862 2 6
iter: 25 17:09:51 -3.5 -82.157205 2 2
iter: 26 17:10:15 -3.4 -82.157308 2 3
iter: 27 17:10:39 -3.8 -82.157416 1 3
iter: 28 17:11:03 -4.1 -82.157610 2 2
iter: 29 17:11:25 -4.1 -82.157751 1 1
iter: 30 17:11:49 -4.1 -82.157538 1 2
iter: 31 17:12:11 -4.4 -82.157615 2 1
iter: 32 17:12:34 -4.2 -82.157463 2 1
iter: 33 17:12:56 -4.2 -82.157848 2 1
iter: 34 17:13:19 -4.4 -82.157411 2 1
iter: 35 17:13:41 -4.6 -82.157416 2 1
iter: 36 17:14:04 -4.7 -82.157648 2 1
iter: 37 17:14:26 -4.9 -82.157381 2 1
iter: 38 17:14:49 -4.9 -82.157576 2 1
iter: 39 17:15:12 -4.9 -82.157863 1 1
iter: 40 17:15:34 -5.0 -82.158186 2 1
------------------------------------
Converged After 40 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -49.537284
Potential: +14.326204
External: +0.000000
XC: -48.473486
Entropy (-ST): -0.946473
Local: +1.999617
-------------------------
Free Energy: -82.631423
Zero Kelvin: -82.158186
Fermi Level: -4.78188
Dipole Moment: [-14.09702286 3.77728589 -0.04210007]
Forces in eV/Ang:
0 Pt 0.51593 -0.13824 3.38938
1 Pt -0.13824 0.51593 3.38938
2 Pt -0.37769 -0.37769 3.38938
3 Cr 0.00000 0.00000 8.84671
4 Pt -4.27142 -4.27142 -0.74792
5 Pt -1.56345 5.83486 -0.74792
6 Cr -0.00000 -0.00000 -4.99368
7 Pt 5.83486 -1.56345 -0.74792
8 Pt -0.29031 -0.29031 -1.32547
9 Pt -0.10626 0.39657 -1.32547
10 Cr -0.00000 -0.00000 -3.70714
11 Pt -0.19533 0.05234 -1.11746
12 Pt 0.05234 -0.19533 -1.11746
13 Pt 0.14299 0.14299 -1.11746
14 Pt 0.39657 -0.10626 -1.32547
15 Cr -0.00000 -0.00000 -0.74194
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0857 -2.7531 13.9818
9 Pt 5.7809 -0.1586 13.9818
10 Cr 3.0911 -0.8283 14.0665
11 Pt 1.5653 -0.4194 16.6806
12 Pt 3.5000 -2.3541 16.6806
13 Pt 4.2081 0.2887 16.6806
14 Pt 7.6802 -2.0579 13.9818
15 Cr 6.1823 -1.6565 16.6865
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 17:17:29 -81.529932 2 37
iter: 2 17:18:54 -1.9 -90.823923 4 72
iter: 3 17:20:12 -1.2 -81.721373 4 64
iter: 4 17:21:08 -1.9 -81.371554 2 39
iter: 5 17:21:38 -2.2 -81.327077 2 9
iter: 6 17:22:03 -2.4 -81.293054 2 4
iter: 7 17:22:34 -2.6 -81.278201 2 10
iter: 8 17:23:02 -2.8 -81.277149 2 7
iter: 9 17:23:28 -2.9 -81.274540 2 4
iter: 10 17:24:02 -3.0 -81.274008 2 14
iter: 11 17:24:30 -3.0 -81.271968 2 7
iter: 12 17:25:01 -3.2 -81.273958 2 10
iter: 13 17:25:25 -3.2 -81.273320 2 3
iter: 14 17:25:52 -3.4 -81.274017 2 5
iter: 15 17:26:22 -3.3 -81.275687 2 9
iter: 16 17:26:46 -3.0 -81.273929 1 3
iter: 17 17:27:15 -3.1 -81.273639 2 8
iter: 18 17:27:45 -3.5 -81.275568 2 9
iter: 19 17:28:10 -3.3 -81.275349 2 3
iter: 20 17:28:33 -3.4 -81.276125 2 2
iter: 21 17:28:59 -3.4 -81.276043 2 4
iter: 22 17:29:23 -3.7 -81.275660 2 2
iter: 23 17:29:46 -3.8 -81.274803 2 2
iter: 24 17:30:10 -4.0 -81.274205 1 2
iter: 25 17:30:34 -3.9 -81.274409 2 2
iter: 26 17:30:58 -4.0 -81.275147 2 3
iter: 27 17:31:22 -3.9 -81.274441 2 2
iter: 28 17:31:45 -4.2 -81.274323 1 1
iter: 29 17:32:09 -4.4 -81.273793 2 2
iter: 30 17:32:32 -4.2 -81.273696 1 1
iter: 31 17:32:55 -4.2 -81.274405 2 2
iter: 32 17:33:19 -4.2 -81.273939 2 2
iter: 33 17:33:42 -4.6 -81.274029 2 1
iter: 34 17:34:05 -4.7 -81.274208 2 1
iter: 35 17:34:27 -4.8 -81.274326 2 1
iter: 36 17:34:50 -4.9 -81.274566 1 1
iter: 37 17:35:13 -5.0 -81.275050 2 1
iter: 38 17:35:36 -4.8 -81.274594 1 1
iter: 39 17:35:59 -4.8 -81.274290 1 1
iter: 40 17:36:22 -4.8 -81.274884 2 1
iter: 41 17:36:44 -4.7 -81.274588 1 1
iter: 42 17:37:07 -5.0 -81.274691 1 1
iter: 43 17:37:30 -5.3 -81.274470 1 1
------------------------------------
Converged After 43 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -26.048277
Potential: -6.371477
External: +0.000000
XC: -50.401340
Entropy (-ST): -0.929638
Local: +2.011443
-------------------------
Free Energy: -81.739289
Zero Kelvin: -81.274470
Fermi Level: -4.78206
Dipole Moment: [-14.10004518 3.77809572 -0.0435571 ]
Forces in eV/Ang:
0 Pt 0.52150 -0.13974 3.36962
1 Pt -0.13974 0.52150 3.36962
2 Pt -0.38177 -0.38177 3.36962
3 Cr 0.00000 0.00000 8.75030
4 Pt -4.37651 -4.37651 -0.91983
5 Pt -1.60191 5.97842 -0.91983
6 Cr -0.00000 -0.00000 -5.36750
7 Pt 5.97842 -1.60191 -0.91983
8 Pt -0.32454 -0.32454 -0.93711
9 Pt -0.11879 0.44333 -0.93711
10 Cr -0.00000 -0.00000 -3.73058
11 Pt -0.21293 0.05706 -1.12968
12 Pt 0.05706 -0.21293 -1.12968
13 Pt 0.15588 0.15588 -1.12968
14 Pt 0.44333 -0.11879 -0.93711
15 Cr -0.00000 -0.00000 -0.74193
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0864 -2.7524 13.9626
9 Pt 5.7811 -0.1595 13.9626
10 Cr 3.0911 -0.8283 14.0265
11 Pt 1.5661 -0.4196 16.6721
12 Pt 3.4998 -2.3533 16.6721
13 Pt 4.2075 0.2881 16.6721
14 Pt 7.6793 -2.0577 13.9626
15 Cr 6.1823 -1.6565 16.6789
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 17:39:25 -80.578317 2 33
iter: 2 17:40:45 -2.0 -86.511137 4 67
iter: 3 17:41:59 -1.3 -80.664148 4 60
iter: 4 17:42:45 -2.0 -80.460842 2 27
iter: 5 17:43:13 -2.4 -80.444357 2 7
iter: 6 17:43:37 -2.5 -80.425241 2 3
iter: 7 17:44:04 -2.7 -80.418332 2 7
iter: 8 17:44:29 -2.9 -80.417539 2 3
iter: 9 17:45:03 -3.0 -80.417641 2 15
iter: 10 17:45:37 -2.9 -80.417263 2 14
iter: 11 17:46:03 -3.0 -80.415088 2 5
iter: 12 17:46:39 -3.4 -80.418326 2 16
iter: 13 17:47:02 -3.0 -80.418464 2 2
iter: 14 17:47:34 -3.0 -80.416742 2 11
iter: 15 17:48:03 -3.5 -80.417262 2 9
iter: 16 17:48:32 -3.3 -80.419312 2 8
iter: 17 17:48:59 -3.1 -80.418060 1 6
iter: 18 17:49:28 -3.6 -80.418022 2 9
iter: 19 17:49:51 -3.4 -80.418076 2 2
iter: 20 17:50:19 -3.5 -80.417256 2 7
iter: 21 17:50:43 -3.5 -80.418146 2 3
iter: 22 17:51:07 -3.4 -80.418638 2 3
iter: 23 17:51:33 -3.3 -80.418469 1 4
iter: 24 17:52:00 -3.7 -80.417956 2 7
iter: 25 17:52:25 -3.6 -80.417237 1 4
iter: 26 17:52:49 -3.8 -80.416879 2 2
iter: 27 17:53:12 -3.7 -80.416788 2 2
iter: 28 17:53:34 -3.6 -80.417174 2 1
iter: 29 17:54:00 -3.6 -80.417670 2 4
iter: 30 17:54:22 -4.3 -80.417779 1 1
iter: 31 17:54:45 -4.3 -80.417057 1 2
iter: 32 17:55:08 -4.3 -80.417605 2 1
iter: 33 17:55:30 -4.4 -80.417577 1 1
iter: 34 17:55:53 -4.8 -80.417497 1 1
iter: 35 17:56:15 -4.8 -80.417824 1 1
iter: 36 17:56:38 -4.6 -80.417463 1 1
iter: 37 17:57:00 -4.8 -80.417403 1 1
iter: 38 17:57:22 -4.8 -80.417550 1 1
iter: 39 17:57:45 -5.0 -80.417733 1 1
iter: 40 17:58:07 -5.0 -80.417736 1 1
------------------------------------
Converged After 40 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: -3.591489
Potential: -26.140263
External: +0.000000
XC: -52.247851
Entropy (-ST): -0.915206
Local: +2.019471
-------------------------
Free Energy: -80.875338
Zero Kelvin: -80.417736
Fermi Level: -4.78306
Dipole Moment: [-14.10576411 3.7796281 -0.04418616]
Forces in eV/Ang:
0 Pt 0.52637 -0.14104 3.35327
1 Pt -0.14104 0.52637 3.35327
2 Pt -0.38533 -0.38533 3.35327
3 Cr 0.00000 0.00000 8.66272
4 Pt -4.48822 -4.48822 -1.11105
5 Pt -1.64280 6.13102 -1.11105
6 Cr -0.00000 -0.00000 -5.70853
7 Pt 6.13102 -1.64280 -1.11105
8 Pt -0.36056 -0.36056 -0.58742
9 Pt -0.13197 0.49253 -0.58742
10 Cr -0.00000 -0.00000 -3.71367
11 Pt -0.23269 0.06235 -1.14033
12 Pt 0.06235 -0.23269 -1.14033
13 Pt 0.17034 0.17034 -1.14033
14 Pt 0.49253 -0.13197 -0.58742
15 Cr -0.00000 -0.00000 -0.74027
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0870 -2.7518 13.9458
9 Pt 5.7814 -0.1603 13.9458
10 Cr 3.0911 -0.8283 13.9865
11 Pt 1.5669 -0.4199 16.6637
12 Pt 3.4995 -2.3525 16.6637
13 Pt 4.2069 0.2875 16.6637
14 Pt 7.6785 -2.0574 13.9458
15 Cr 6.1823 -1.6565 16.6713
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 17:59:42 -79.632741 2 14
iter: 2 18:00:53 -2.3 -80.078201 3 56
iter: 3 18:01:52 -1.9 -79.651735 3 43
iter: 4 18:02:43 -2.3 -79.605711 2 33
iter: 5 18:03:22 -2.5 -79.585944 2 20
iter: 6 18:03:53 -2.9 -79.585420 2 11
iter: 7 18:04:19 -3.0 -79.582051 2 5
iter: 8 18:04:48 -3.1 -79.584249 2 8
iter: 9 18:05:14 -3.1 -79.580528 2 5
iter: 10 18:05:43 -3.2 -79.584587 2 8
iter: 11 18:06:09 -3.1 -79.580937 2 5
iter: 12 18:06:32 -3.3 -79.581678 2 2
iter: 13 18:07:03 -3.4 -79.583972 2 10
iter: 14 18:07:26 -3.2 -79.582424 2 2
iter: 15 18:07:57 -3.3 -79.583735 2 11
iter: 16 18:08:23 -3.2 -79.584623 2 5
iter: 17 18:08:48 -3.6 -79.584162 2 3
iter: 18 18:09:20 -3.7 -79.585430 2 12
iter: 19 18:09:46 -3.1 -79.584209 2 5
iter: 20 18:10:17 -3.5 -79.584432 2 11
iter: 21 18:10:41 -3.3 -79.584478 2 2
iter: 22 18:11:05 -3.4 -79.584136 2 3
iter: 23 18:11:34 -3.7 -79.584287 2 8
iter: 24 18:11:58 -3.4 -79.584472 2 3
iter: 25 18:12:25 -3.3 -79.583851 2 6
iter: 26 18:12:48 -4.1 -79.583644 2 2
iter: 27 18:13:11 -3.9 -79.583802 2 1
iter: 28 18:13:34 -4.1 -79.583335 2 2
iter: 29 18:13:58 -4.1 -79.583042 2 2
iter: 30 18:14:20 -3.9 -79.583154 2 1
iter: 31 18:14:43 -3.9 -79.583580 2 1
iter: 32 18:15:05 -4.1 -79.583863 2 1
iter: 33 18:15:29 -4.3 -79.583231 2 2
iter: 34 18:15:51 -4.5 -79.583465 2 1
iter: 35 18:16:13 -4.5 -79.583522 2 1
iter: 36 18:16:36 -4.5 -79.583555 2 1
iter: 37 18:16:59 -4.4 -79.583815 1 1
iter: 38 18:17:21 -4.4 -79.583844 2 1
iter: 39 18:17:44 -4.7 -79.583476 2 1
iter: 40 18:18:06 -4.5 -79.583621 2 1
iter: 41 18:18:34 -4.5 -79.584359 2 7
iter: 42 18:18:57 -3.3 -79.583777 2 2
iter: 43 18:19:23 -3.5 -79.583712 2 4
iter: 44 18:19:45 -4.1 -79.583985 2 1
iter: 45 18:20:07 -4.1 -79.584402 1 1
iter: 46 18:20:30 -3.9 -79.584502 2 1
iter: 47 18:20:52 -3.9 -79.584113 1 1
iter: 48 18:21:15 -3.9 -79.583993 2 1
iter: 49 18:21:42 -4.0 -79.584171 2 6
iter: 50 18:22:05 -3.6 -79.583834 2 2
iter: 51 18:22:28 -3.9 -79.584083 2 1
iter: 52 18:22:50 -4.1 -79.583037 2 1
iter: 53 18:23:13 -4.4 -79.583118 2 1
iter: 54 18:23:35 -4.1 -79.583928 1 1
iter: 55 18:24:03 -4.4 -79.584244 2 7
iter: 56 18:24:26 -3.4 -79.583971 2 1
iter: 57 18:24:48 -3.5 -79.584002 2 1
iter: 58 18:25:11 -3.5 -79.583932 2 1
iter: 59 18:25:33 -3.6 -79.583664 2 1
iter: 60 18:26:05 -3.6 -79.584466 2 12
iter: 61 18:26:30 -3.2 -79.584089 2 3
iter: 62 18:26:54 -3.4 -79.583947 2 3
iter: 63 18:27:16 -3.6 -79.583914 1 1
iter: 64 18:27:42 -3.7 -79.583890 2 4
iter: 65 18:28:09 -4.7 -79.584231 2 7
iter: 66 18:28:32 -3.5 -79.584032 1 1
iter: 67 18:28:55 -3.5 -79.583939 2 1
iter: 68 18:29:17 -3.6 -79.584061 2 1
iter: 69 18:29:39 -3.6 -79.584188 1 1
iter: 70 18:30:12 -3.6 -79.584618 2 12
iter: 71 18:30:36 -3.2 -79.584040 2 3
iter: 72 18:31:02 -3.4 -79.583829 2 5
iter: 73 18:31:26 -4.0 -79.583916 2 3
iter: 74 18:31:49 -5.2 -79.583924 1 1
------------------------------------
Converged After 74 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +17.897239
Potential: -45.037742
External: +0.000000
XC: -54.025884
Entropy (-ST): -0.902660
Local: +2.033793
-------------------------
Free Energy: -80.035254
Zero Kelvin: -79.583924
Fermi Level: -4.78364
Dipole Moment: [-14.11325887 3.78163632 -0.04851775]
Forces in eV/Ang:
0 Pt 0.53126 -0.14235 3.34063
1 Pt -0.14235 0.53126 3.34063
2 Pt -0.38891 -0.38891 3.34063
3 Cr 0.00000 0.00000 8.58682
4 Pt -4.61670 -4.61670 -1.31798
5 Pt -1.68983 6.30652 -1.31798
6 Cr -0.00000 -0.00000 -6.02076
7 Pt 6.30652 -1.68983 -1.31798
8 Pt -0.39364 -0.39364 -0.25571
9 Pt -0.14408 0.53773 -0.25571
10 Cr -0.00000 -0.00000 -3.65967
11 Pt -0.25379 0.06800 -1.14743
12 Pt 0.06800 -0.25379 -1.14743
13 Pt 0.18579 0.18579 -1.14743
14 Pt 0.53773 -0.14408 -0.25571
15 Cr -0.00000 -0.00000 -0.73496
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0875 -2.7513 13.9312
9 Pt 5.7816 -0.1611 13.9312
10 Cr 3.0911 -0.8283 13.9465
11 Pt 1.5677 -0.4201 16.6552
12 Pt 3.4993 -2.3517 16.6552
13 Pt 4.2064 0.2870 16.6552
14 Pt 7.6777 -2.0572 13.9312
15 Cr 6.1823 -1.6565 16.6636
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 18:33:45 -79.086600 2 38
iter: 2 18:35:07 -1.9 -91.279807 3 69
iter: 3 18:36:27 -1.2 -79.186019 4 66
iter: 4 18:37:08 -2.0 -78.879222 2 22
iter: 5 18:37:39 -2.2 -78.833975 2 11
iter: 6 18:38:04 -2.4 -78.791809 2 3
iter: 7 18:38:35 -2.6 -78.777844 2 11
iter: 8 18:39:03 -2.8 -78.777046 2 7
iter: 9 18:39:27 -2.9 -78.773892 2 3
iter: 10 18:40:03 -3.1 -78.774904 2 16
iter: 11 18:40:33 -2.9 -78.772726 2 9
iter: 12 18:41:02 -3.4 -78.773591 2 8
iter: 13 18:41:25 -3.4 -78.772024 2 2
iter: 14 18:41:52 -3.5 -78.773375 2 6
iter: 15 18:42:16 -3.3 -78.774103 2 2
iter: 16 18:42:39 -3.3 -78.773826 2 2
iter: 17 18:43:08 -3.4 -78.773862 2 8
iter: 18 18:43:35 -3.4 -78.774191 1 5
iter: 19 18:44:00 -3.6 -78.774114 2 4
iter: 20 18:44:24 -3.4 -78.775916 2 3
iter: 21 18:44:53 -3.4 -78.774698 2 8
iter: 22 18:45:17 -3.5 -78.773818 2 2
iter: 23 18:45:41 -3.7 -78.773435 2 3
iter: 24 18:46:06 -4.1 -78.773454 2 3
iter: 25 18:46:29 -3.8 -78.773210 2 2
iter: 26 18:46:54 -3.7 -78.773719 2 4
iter: 27 18:47:18 -3.9 -78.773441 2 2
iter: 28 18:47:41 -3.9 -78.773079 2 2
iter: 29 18:48:05 -4.3 -78.773307 2 2
iter: 30 18:48:28 -4.1 -78.773583 2 1
iter: 31 18:48:50 -4.0 -78.773343 1 1
iter: 32 18:49:13 -4.1 -78.773676 1 1
iter: 33 18:49:36 -4.5 -78.774011 2 1
iter: 34 18:49:59 -4.4 -78.773234 2 2
iter: 35 18:50:22 -4.1 -78.773754 1 1
iter: 36 18:50:45 -4.2 -78.773482 1 1
iter: 37 18:51:07 -4.4 -78.773391 1 1
iter: 38 18:51:30 -4.5 -78.773566 1 1
iter: 39 18:51:53 -5.1 -78.773784 1 1
------------------------------------
Converged After 39 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +38.598910
Potential: -63.224818
External: +0.000000
XC: -55.740298
Entropy (-ST): -0.891801
Local: +2.038323
-------------------------
Free Energy: -79.219685
Zero Kelvin: -78.773784
Fermi Level: -4.78472
Dipole Moment: [-14.12268477 3.78416198 -0.04854782]
Forces in eV/Ang:
0 Pt 0.53551 -0.14349 3.32869
1 Pt -0.14349 0.53551 3.32869
2 Pt -0.39202 -0.39202 3.32869
3 Cr 0.00000 0.00000 8.52229
4 Pt -4.75333 -4.75333 -1.53608
5 Pt -1.73984 6.49317 -1.53608
6 Cr -0.00000 -0.00000 -6.30473
7 Pt 6.49317 -1.73984 -1.53608
8 Pt -0.42519 -0.42519 0.05982
9 Pt -0.15563 0.58082 0.05982
10 Cr -0.00000 -0.00000 -3.57088
11 Pt -0.27619 0.07400 -1.15319
12 Pt 0.07400 -0.27619 -1.15319
13 Pt 0.20218 0.20218 -1.15319
14 Pt 0.58082 -0.15563 0.05982
15 Cr -0.00000 -0.00000 -0.72983
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0880 -2.7508 13.9186
9 Pt 5.7817 -0.1618 13.9186
10 Cr 3.0911 -0.8283 13.9065
11 Pt 1.5684 -0.4202 16.6466
12 Pt 3.4992 -2.3510 16.6466
13 Pt 4.2059 0.2865 16.6466
14 Pt 7.6770 -2.0571 13.9186
15 Cr 6.1823 -1.6565 16.6558
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 18:53:49 -78.278515 2 38
iter: 2 18:55:10 -1.9 -89.674643 3 68
iter: 3 18:56:28 -1.2 -78.357130 4 65
iter: 4 18:57:09 -2.0 -78.082464 2 22
iter: 5 18:57:41 -2.2 -78.041489 2 11
iter: 6 18:58:05 -2.4 -78.002324 2 3
iter: 7 18:58:36 -2.6 -77.989873 2 10
iter: 8 18:59:02 -2.8 -77.989321 2 5
iter: 9 18:59:27 -3.0 -77.986042 2 4
iter: 10 18:59:55 -3.1 -77.984495 2 8
iter: 11 19:00:21 -3.3 -77.983738 2 4
iter: 12 19:00:44 -3.4 -77.984889 2 2
iter: 13 19:01:07 -3.5 -77.985631 2 2
iter: 14 19:01:31 -3.6 -77.986733 2 2
iter: 15 19:01:54 -3.6 -77.986901 1 2
iter: 16 19:02:18 -3.7 -77.987256 2 3
iter: 17 19:02:42 -3.8 -77.987167 2 2
iter: 18 19:03:05 -3.8 -77.987533 2 2
iter: 19 19:03:29 -3.8 -77.987573 2 2
iter: 20 19:03:52 -4.0 -77.986822 2 2
iter: 21 19:04:15 -3.9 -77.986412 2 2
iter: 22 19:04:39 -4.1 -77.985767 2 2
iter: 23 19:05:02 -4.1 -77.985548 2 2
iter: 24 19:05:25 -4.3 -77.985960 2 1
iter: 25 19:05:47 -4.3 -77.985550 2 1
iter: 26 19:06:10 -4.3 -77.985311 2 1
iter: 27 19:06:33 -4.5 -77.985319 2 2
iter: 28 19:06:57 -4.3 -77.985403 2 2
iter: 29 19:07:19 -4.4 -77.985741 2 1
iter: 30 19:07:42 -4.7 -77.986190 1 2
iter: 31 19:08:05 -4.2 -77.985250 2 1
iter: 32 19:08:27 -4.3 -77.985173 2 1
iter: 33 19:08:51 -4.7 -77.985668 2 2
iter: 34 19:09:13 -4.3 -77.985546 2 1
iter: 35 19:09:36 -4.3 -77.985612 2 1
iter: 36 19:09:58 -4.4 -77.985727 2 1
iter: 37 19:10:21 -4.3 -77.985753 2 1
iter: 38 19:10:43 -4.3 -77.986117 1 1
iter: 39 19:11:06 -4.4 -77.986409 1 1
iter: 40 19:11:28 -4.7 -77.986234 1 1
iter: 41 19:11:51 -4.4 -77.985866 2 1
iter: 42 19:12:13 -4.7 -77.985619 2 1
iter: 43 19:12:36 -4.6 -77.985768 2 1
iter: 44 19:12:58 -4.4 -77.985803 2 1
iter: 45 19:13:21 -4.3 -77.985965 2 1
iter: 46 19:13:43 -4.2 -77.985711 2 1
iter: 47 19:14:06 -4.0 -77.985760 2 1
iter: 48 19:14:28 -3.9 -77.985862 2 1
iter: 49 19:14:51 -3.9 -77.986002 2 1
iter: 50 19:15:13 -3.8 -77.986206 1 1
iter: 51 19:15:36 -3.9 -77.986104 1 1
iter: 52 19:15:59 -4.0 -77.985497 2 2
iter: 53 19:16:23 -3.7 -77.986259 1 2
iter: 54 19:16:45 -4.1 -77.986735 2 1
iter: 55 19:17:08 -4.1 -77.986407 1 1
iter: 56 19:17:31 -4.3 -77.986506 2 2
iter: 57 19:17:54 -4.3 -77.986014 1 1
iter: 58 19:18:16 -4.4 -77.985928 2 1
iter: 59 19:18:39 -4.9 -77.985872 2 1
iter: 60 19:19:01 -5.3 -77.985959 2 1
------------------------------------
Converged After 60 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +58.189261
Potential: -80.406635
External: +0.000000
XC: -57.380978
Entropy (-ST): -0.882266
Local: +2.053526
-------------------------
Free Energy: -78.427092
Zero Kelvin: -77.985959
Fermi Level: -4.78632
Dipole Moment: [-14.13430772 3.78727634 -0.0476577 ]
Forces in eV/Ang:
0 Pt 0.54022 -0.14475 3.31818
1 Pt -0.14475 0.54022 3.31818
2 Pt -0.39547 -0.39547 3.31818
3 Cr 0.00000 0.00000 8.47126
4 Pt -4.89229 -4.89229 -1.76877
5 Pt -1.79070 6.68299 -1.76877
6 Cr -0.00000 -0.00000 -6.56153
7 Pt 6.68299 -1.79070 -1.76877
8 Pt -0.45487 -0.45487 0.36778
9 Pt -0.16649 0.62136 0.36778
10 Cr -0.00000 -0.00000 -3.42541
11 Pt -0.29873 0.08005 -1.15386
12 Pt 0.08005 -0.29873 -1.15386
13 Pt 0.21869 0.21869 -1.15386
14 Pt 0.62136 -0.16649 0.36778
15 Cr -0.00000 -0.00000 -0.72257
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0884 -2.7504 13.9079
9 Pt 5.7819 -0.1623 13.9079
10 Cr 3.0911 -0.8283 13.8665
11 Pt 1.5690 -0.4204 16.6376
12 Pt 3.4990 -2.3504 16.6376
13 Pt 4.2054 0.2860 16.6376
14 Pt 7.6765 -2.0569 13.9079
15 Cr 6.1823 -1.6565 16.6475
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 19:20:44 -77.270233 2 23
iter: 2 19:21:52 -2.3 -78.525314 3 53
iter: 3 19:22:56 -1.7 -77.271210 3 48
iter: 4 19:23:29 -2.4 -77.237787 2 13
iter: 5 19:24:04 -2.5 -77.226729 2 15
iter: 6 19:24:37 -2.9 -77.226669 2 13
iter: 7 19:25:02 -2.9 -77.224817 2 4
iter: 8 19:25:29 -3.1 -77.225259 2 6
iter: 9 19:25:55 -3.1 -77.221500 2 5
iter: 10 19:26:19 -3.2 -77.223014 2 3
iter: 11 19:26:48 -3.4 -77.222852 2 8
iter: 12 19:27:11 -3.3 -77.223298 2 2
iter: 13 19:27:40 -3.4 -77.224501 2 9
iter: 14 19:28:04 -3.3 -77.223714 2 2
iter: 15 19:28:33 -3.4 -77.224139 2 8
iter: 16 19:28:56 -3.4 -77.223574 2 2
iter: 17 19:29:19 -3.4 -77.224924 2 2
iter: 18 19:29:51 -3.6 -77.225601 2 11
iter: 19 19:30:14 -3.2 -77.224511 2 2
iter: 20 19:30:46 -3.3 -77.224887 2 12
iter: 21 19:31:10 -3.3 -77.225194 2 2
iter: 22 19:31:37 -3.3 -77.224917 2 7
iter: 23 19:32:01 -3.9 -77.224562 2 2
iter: 24 19:32:24 -4.0 -77.224086 2 2
iter: 25 19:32:48 -4.4 -77.223977 2 2
iter: 26 19:33:11 -4.2 -77.223811 2 2
iter: 27 19:33:34 -4.2 -77.224647 2 2
iter: 28 19:33:58 -4.4 -77.224205 1 2
iter: 29 19:34:21 -4.1 -77.223921 2 2
iter: 30 19:34:44 -4.1 -77.223925 2 1
iter: 31 19:35:06 -4.2 -77.224251 2 1
iter: 32 19:35:30 -4.2 -77.223913 2 2
iter: 33 19:35:52 -3.8 -77.223633 2 1
iter: 34 19:36:15 -3.9 -77.224039 2 1
iter: 35 19:36:38 -3.9 -77.224675 1 2
iter: 36 19:37:02 -3.7 -77.224208 2 3
iter: 37 19:37:25 -3.4 -77.224324 2 1
iter: 38 19:37:48 -3.5 -77.224526 2 2
iter: 39 19:38:11 -3.7 -77.224707 1 2
iter: 40 19:38:36 -3.6 -77.225287 1 3
iter: 41 19:39:00 -4.2 -77.224924 1 3
iter: 42 19:39:25 -4.0 -77.224069 2 4
iter: 43 19:39:48 -3.7 -77.224167 2 1
iter: 44 19:40:10 -3.6 -77.223921 2 1
iter: 45 19:40:33 -3.6 -77.224068 2 1
iter: 46 19:40:55 -3.6 -77.224569 1 1
iter: 47 19:41:18 -3.6 -77.224621 1 1
iter: 48 19:41:40 -3.6 -77.223895 2 1
iter: 49 19:42:04 -3.6 -77.223405 2 3
iter: 50 19:42:29 -3.9 -77.224931 2 3
iter: 51 19:42:52 -3.9 -77.226488 2 2
iter: 52 19:43:15 -4.0 -77.225458 2 1
iter: 53 19:43:37 -4.2 -77.224495 2 1
iter: 54 19:44:00 -4.4 -77.224354 1 1
iter: 55 19:44:22 -4.7 -77.224673 2 1
iter: 56 19:44:45 -4.6 -77.224754 1 1
iter: 57 19:45:07 -4.5 -77.224544 1 1
iter: 58 19:45:30 -4.4 -77.224859 1 1
iter: 59 19:45:52 -4.3 -77.224741 2 1
iter: 60 19:46:15 -4.1 -77.224922 1 1
iter: 61 19:46:37 -4.0 -77.224595 1 1
iter: 62 19:47:00 -4.1 -77.224733 1 1
iter: 63 19:47:22 -4.1 -77.224864 1 1
iter: 64 19:47:45 -4.1 -77.223416 1 1
iter: 65 19:48:08 -4.0 -77.225479 1 2
iter: 66 19:48:31 -4.3 -77.224159 1 1
iter: 67 19:48:53 -4.3 -77.223966 1 1
iter: 68 19:49:16 -4.5 -77.224771 1 1
iter: 69 19:49:38 -5.1 -77.224493 1 1
------------------------------------
Converged After 69 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +77.000428
Potential: -96.889765
External: +0.000000
XC: -58.963487
Entropy (-ST): -0.873838
Local: +2.065250
-------------------------
Free Energy: -77.661412
Zero Kelvin: -77.224493
Fermi Level: -4.78648
Dipole Moment: [-14.14766172 3.79085453 -0.04906599]
Forces in eV/Ang:
0 Pt 0.54569 -0.14622 3.31179
1 Pt -0.14622 0.54569 3.31179
2 Pt -0.39947 -0.39947 3.31179
3 Cr 0.00000 0.00000 8.43698
4 Pt -5.04595 -5.04595 -2.00083
5 Pt -1.84695 6.89290 -2.00083
6 Cr -0.00000 -0.00000 -6.78665
7 Pt 6.89290 -1.84695 -2.00083
8 Pt -0.47961 -0.47961 0.64898
9 Pt -0.17555 0.65516 0.64898
10 Cr -0.00000 -0.00000 -3.25857
11 Pt -0.31768 0.08512 -1.15580
12 Pt 0.08512 -0.31768 -1.15580
13 Pt 0.23256 0.23256 -1.15580
14 Pt 0.65516 -0.17555 0.64898
15 Cr -0.00000 -0.00000 -0.71426
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0887 -2.7501 13.8989
9 Pt 5.7820 -0.1627 13.8989
10 Cr 3.0911 -0.8283 13.8265
11 Pt 1.5695 -0.4205 16.6282
12 Pt 3.4989 -2.3499 16.6282
13 Pt 4.2051 0.2857 16.6282
14 Pt 7.6761 -2.0568 13.8989
15 Cr 6.1823 -1.6565 16.6390
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 19:51:33 -76.722893 2 37
iter: 2 19:52:53 -2.0 -86.126351 3 66
iter: 3 19:54:10 -1.3 -76.714095 3 64
iter: 4 19:54:47 -2.1 -76.549076 2 17
iter: 5 19:55:17 -2.3 -76.527221 2 10
iter: 6 19:55:41 -2.4 -76.498839 2 3
iter: 7 19:56:06 -2.7 -76.490685 2 4
iter: 8 19:56:31 -3.0 -76.490426 2 3
iter: 9 19:57:05 -3.0 -76.488634 2 15
iter: 10 19:57:33 -3.0 -76.487929 2 7
iter: 11 19:57:58 -3.3 -76.485549 2 4
iter: 12 19:58:22 -3.3 -76.486552 2 2
iter: 13 19:58:48 -3.5 -76.487200 2 5
iter: 14 19:59:11 -3.4 -76.486634 2 2
iter: 15 19:59:36 -3.5 -76.487178 1 4
iter: 16 20:00:00 -3.6 -76.487468 2 3
iter: 17 20:00:24 -3.6 -76.487045 2 2
iter: 18 20:00:48 -3.7 -76.487878 2 3
iter: 19 20:01:11 -3.7 -76.488222 2 2
iter: 20 20:01:39 -3.6 -76.488066 2 7
iter: 21 20:02:04 -3.4 -76.487924 1 3
iter: 22 20:02:32 -3.9 -76.488062 2 8
iter: 23 20:02:56 -3.3 -76.487927 2 2
iter: 24 20:03:23 -3.4 -76.487411 2 6
iter: 25 20:03:46 -3.9 -76.487350 2 2
iter: 26 20:04:08 -3.9 -76.487176 1 1
iter: 27 20:04:32 -3.9 -76.486837 2 2
iter: 28 20:04:56 -4.5 -76.487034 2 3
iter: 29 20:05:19 -3.8 -76.487204 2 2
iter: 30 20:05:43 -4.3 -76.487554 2 2
iter: 31 20:06:05 -4.1 -76.487268 2 1
iter: 32 20:06:28 -4.1 -76.487313 1 1
iter: 33 20:06:50 -4.1 -76.486975 2 1
iter: 34 20:07:14 -4.5 -76.486976 2 2
iter: 35 20:07:36 -4.1 -76.487252 1 1
iter: 36 20:07:59 -4.2 -76.487349 1 1
iter: 37 20:08:21 -4.2 -76.487312 1 1
iter: 38 20:08:44 -4.3 -76.487167 1 1
iter: 39 20:09:06 -4.1 -76.487601 1 1
iter: 40 20:09:30 -4.6 -76.487567 2 3
iter: 41 20:09:53 -3.8 -76.487199 1 1
iter: 42 20:10:15 -3.9 -76.487106 2 1
iter: 43 20:10:38 -4.0 -76.487187 2 1
iter: 44 20:11:00 -4.1 -76.487564 1 1
iter: 45 20:11:23 -4.0 -76.487267 1 1
iter: 46 20:11:45 -4.1 -76.487656 2 1
iter: 47 20:12:08 -3.9 -76.487700 2 1
iter: 48 20:12:39 -3.9 -76.488185 2 11
iter: 49 20:13:07 -3.2 -76.487543 2 7
iter: 50 20:13:29 -4.1 -76.487403 1 1
iter: 51 20:13:52 -4.1 -76.487416 1 1
iter: 52 20:14:19 -4.1 -76.487470 2 6
iter: 53 20:14:41 -3.6 -76.487429 1 1
iter: 54 20:15:07 -3.6 -76.487852 2 5
iter: 55 20:15:30 -3.3 -76.487825 1 1
iter: 56 20:15:53 -3.3 -76.487394 2 2
iter: 57 20:16:18 -3.4 -76.487398 2 3
iter: 58 20:16:40 -3.6 -76.487430 1 1
iter: 59 20:17:08 -3.7 -76.487472 2 7
iter: 60 20:17:30 -3.9 -76.487243 1 1
iter: 61 20:17:53 -3.9 -76.487387 1 1
iter: 62 20:18:15 -4.1 -76.487516 2 1
iter: 63 20:18:38 -4.3 -76.487502 1 1
iter: 64 20:19:00 -4.5 -76.487415 2 1
iter: 65 20:19:23 -4.9 -76.487312 1 1
iter: 66 20:19:45 -4.4 -76.487343 1 1
iter: 67 20:20:08 -4.2 -76.487331 1 1
iter: 68 20:20:30 -4.0 -76.487463 1 1
iter: 69 20:20:54 -3.9 -76.487435 2 2
iter: 70 20:21:16 -3.6 -76.487356 1 1
iter: 71 20:21:39 -3.7 -76.487384 1 1
iter: 72 20:22:01 -3.7 -76.487444 1 1
iter: 73 20:22:24 -3.7 -76.487409 1 1
iter: 74 20:23:02 -3.7 -76.493667 2 19
iter: 75 20:23:36 -2.8 -76.488152 2 14
iter: 76 20:23:59 -3.2 -76.488504 2 2
iter: 77 20:24:25 -3.2 -76.487728 2 5
iter: 78 20:24:48 -3.4 -76.487838 1 1
iter: 79 20:25:14 -3.4 -76.487391 2 5
iter: 80 20:25:36 -3.8 -76.487572 1 1
iter: 81 20:26:15 -3.8 -76.491546 2 20
iter: 82 20:26:45 -2.9 -76.488366 2 9
iter: 83 20:27:15 -3.2 -76.487475 2 9
iter: 84 20:27:40 -3.6 -76.487383 2 4
iter: 85 20:28:03 -3.9 -76.487347 2 2
iter: 86 20:28:26 -4.3 -76.487348 1 2
iter: 87 20:28:49 -4.7 -76.487403 1 1
iter: 88 20:29:11 -4.4 -76.487390 1 1
iter: 89 20:29:34 -4.2 -76.487343 1 1
iter: 90 20:29:56 -4.2 -76.487344 1 1
iter: 91 20:30:20 -4.2 -76.487412 1 2
iter: 92 20:30:43 -3.8 -76.487353 2 2
iter: 93 20:31:06 -4.2 -76.487373 1 1
iter: 94 20:31:28 -4.5 -76.487357 1 1
iter: 95 20:31:51 -4.9 -76.487363 1 1
iter: 96 20:32:13 -5.6 -76.487362 1 1
------------------------------------
Converged After 96 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +94.922488
Potential: -112.567728
External: +0.000000
XC: -60.483219
Entropy (-ST): -0.866438
Local: +2.074317
-------------------------
Free Energy: -76.920581
Zero Kelvin: -76.487362
Fermi Level: -4.78717
Dipole Moment: [-14.16292421 3.7949441 -0.04761961]
Forces in eV/Ang:
0 Pt 0.55122 -0.14770 3.30710
1 Pt -0.14770 0.55122 3.30710
2 Pt -0.40352 -0.40352 3.30710
3 Cr 0.00000 0.00000 8.41977
4 Pt -5.22225 -5.22225 -2.23483
5 Pt -1.91148 7.13373 -2.23483
6 Cr -0.00000 -0.00000 -6.98536
7 Pt 7.13373 -1.91148 -2.23483
8 Pt -0.49784 -0.49784 0.89608
9 Pt -0.18222 0.68006 0.89608
10 Cr -0.00000 -0.00000 -3.08649
11 Pt -0.33134 0.08878 -1.15708
12 Pt 0.08878 -0.33134 -1.15708
13 Pt 0.24255 0.24255 -1.15708
14 Pt 0.68006 -0.18222 0.89608
15 Cr -0.00000 -0.00000 -0.70781
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0890 -2.7498 13.8914
9 Pt 5.7821 -0.1630 13.8914
10 Cr 3.0911 -0.8283 13.7865
11 Pt 1.5699 -0.4207 16.6184
12 Pt 3.4987 -2.3495 16.6184
13 Pt 4.2047 0.2853 16.6184
14 Pt 7.6758 -2.0567 13.8914
15 Cr 6.1823 -1.6565 16.6300
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 20:33:49 -75.797269 2 15
iter: 2 20:34:49 -2.5 -76.080403 2 44
iter: 3 20:35:44 -2.0 -75.790855 2 38
iter: 4 20:36:20 -2.5 -75.782726 2 16
iter: 5 20:36:56 -2.6 -75.772731 2 17
iter: 6 20:37:27 -3.0 -75.771365 2 10
iter: 7 20:37:55 -3.0 -75.770321 2 7
iter: 8 20:38:22 -3.1 -75.768726 2 7
iter: 9 20:38:47 -3.2 -75.766595 2 3
iter: 10 20:39:10 -3.4 -75.769298 2 2
iter: 11 20:39:33 -3.4 -75.766850 2 2
iter: 12 20:39:57 -3.6 -75.767314 2 2
iter: 13 20:40:20 -3.6 -75.768800 2 2
iter: 14 20:40:44 -3.7 -75.769757 2 2
iter: 15 20:41:07 -3.7 -75.770100 2 2
iter: 16 20:41:30 -3.8 -75.769846 2 2
iter: 17 20:41:54 -3.8 -75.770926 2 2
iter: 18 20:42:17 -3.9 -75.771140 2 2
iter: 19 20:42:41 -4.0 -75.770974 2 2
iter: 20 20:43:04 -4.1 -75.769947 2 2
iter: 21 20:43:28 -4.1 -75.769891 2 2
iter: 22 20:43:51 -4.2 -75.769138 2 2
iter: 23 20:44:14 -4.2 -75.769275 2 1
iter: 24 20:44:36 -4.3 -75.769106 1 1
iter: 25 20:44:59 -4.5 -75.769111 2 1
iter: 26 20:45:21 -4.4 -75.768799 2 1
iter: 27 20:45:44 -4.6 -75.768883 2 1
iter: 28 20:46:06 -4.8 -75.769126 2 1
iter: 29 20:46:29 -4.7 -75.769120 2 1
iter: 30 20:46:51 -4.8 -75.769296 2 1
iter: 31 20:47:14 -4.8 -75.769501 1 1
iter: 32 20:47:36 -4.8 -75.769350 2 1
iter: 33 20:47:59 -4.8 -75.769507 1 1
iter: 34 20:48:22 -4.9 -75.769417 1 1
iter: 35 20:48:44 -5.1 -75.769417 2 1
------------------------------------
Converged After 35 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +112.158052
Potential: -127.625612
External: +0.000000
XC: -61.954972
Entropy (-ST): -0.859961
Local: +2.083095
-------------------------
Free Energy: -76.199398
Zero Kelvin: -75.769417
Fermi Level: -4.78969
Dipole Moment: [-14.18004987 3.79953291 -0.04935307]
Forces in eV/Ang:
0 Pt 0.55714 -0.14929 3.30659
1 Pt -0.14929 0.55714 3.30659
2 Pt -0.40786 -0.40786 3.30659
3 Cr 0.00000 0.00000 8.42323
4 Pt -5.42005 -5.42005 -2.46309
5 Pt -1.98388 7.40393 -2.46309
6 Cr -0.00000 -0.00000 -7.15605
7 Pt 7.40393 -1.98388 -2.46309
8 Pt -0.51507 -0.51507 1.11505
9 Pt -0.18853 0.70360 1.11505
10 Cr 0.00000 -0.00000 -2.89993
11 Pt -0.33924 0.09090 -1.15670
12 Pt 0.09090 -0.33924 -1.15670
13 Pt 0.24834 0.24834 -1.15670
14 Pt 0.70360 -0.18853 1.11505
15 Cr -0.00000 -0.00000 -0.69752
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0891 -2.7497 13.8852
9 Pt 5.7821 -0.1633 13.8852
10 Cr 3.0911 -0.8283 13.7465
11 Pt 1.5704 -0.4208 16.6079
12 Pt 3.4986 -2.3490 16.6079
13 Pt 4.2044 0.2850 16.6079
14 Pt 7.6755 -2.0567 13.8852
15 Cr 6.1823 -1.6565 16.6206
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 20:50:36 -75.209160 2 33
iter: 2 20:51:52 -2.1 -80.756913 3 62
iter: 3 20:53:06 -1.4 -75.176039 3 60
iter: 4 20:53:40 -2.2 -75.096886 2 14
iter: 5 20:54:08 -2.5 -75.090130 2 7
iter: 6 20:54:32 -2.6 -75.075584 2 3
iter: 7 20:54:57 -2.8 -75.071317 2 3
iter: 8 20:55:26 -3.0 -75.070117 2 9
iter: 9 20:55:52 -3.1 -75.068445 1 4
iter: 10 20:56:27 -3.2 -75.072689 2 15
iter: 11 20:56:54 -2.9 -75.066906 2 6
iter: 12 20:57:20 -3.1 -75.068306 2 5
iter: 13 20:57:53 -3.4 -75.069339 2 13
iter: 14 20:58:17 -3.2 -75.067633 2 3
iter: 15 20:58:47 -3.3 -75.068752 2 9
iter: 16 20:59:11 -3.4 -75.069346 2 2
iter: 17 20:59:35 -3.4 -75.069680 2 3
iter: 18 21:00:01 -3.7 -75.069667 2 5
iter: 19 21:00:25 -3.6 -75.068928 2 2
iter: 20 21:00:48 -3.6 -75.069076 2 2
iter: 21 21:01:12 -3.6 -75.068761 2 3
iter: 22 21:01:41 -3.9 -75.069716 2 8
iter: 23 21:02:13 -3.3 -75.069670 2 12
iter: 24 21:02:37 -3.3 -75.069651 2 2
iter: 25 21:03:00 -3.4 -75.069735 1 2
iter: 26 21:03:25 -3.5 -75.069373 1 3
iter: 27 21:03:50 -3.8 -75.069281 2 4
iter: 28 21:04:13 -4.1 -75.069254 1 1
iter: 29 21:04:36 -4.1 -75.069112 2 2
iter: 30 21:05:00 -4.0 -75.068560 2 2
iter: 31 21:05:22 -4.0 -75.068898 2 1
iter: 32 21:05:46 -4.0 -75.068758 2 2
iter: 33 21:06:08 -4.4 -75.068716 1 1
iter: 34 21:06:31 -4.6 -75.068841 2 1
iter: 35 21:06:53 -4.7 -75.068899 2 1
iter: 36 21:07:16 -4.5 -75.068934 2 1
iter: 37 21:07:39 -4.3 -75.069001 1 1
iter: 38 21:08:01 -4.2 -75.068910 1 1
iter: 39 21:08:24 -4.2 -75.069183 2 1
iter: 40 21:08:46 -4.2 -75.069283 1 1
iter: 41 21:09:09 -4.0 -75.069125 1 1
iter: 42 21:09:31 -4.2 -75.069086 1 1
iter: 43 21:09:57 -4.4 -75.069162 2 4
iter: 44 21:10:20 -3.7 -75.069124 2 2
iter: 45 21:10:43 -4.1 -75.069074 1 1
iter: 46 21:11:05 -4.4 -75.069142 1 1
iter: 47 21:11:28 -5.0 -75.069193 1 1
iter: 48 21:11:51 -4.4 -75.069211 1 1
iter: 49 21:12:13 -4.4 -75.069222 1 1
iter: 50 21:12:36 -4.2 -75.069332 1 1
iter: 51 21:12:58 -4.2 -75.069272 1 1
iter: 52 21:13:21 -4.1 -75.069316 1 1
iter: 53 21:13:43 -4.0 -75.069216 1 1
iter: 54 21:14:06 -4.0 -75.069446 1 1
iter: 55 21:14:29 -4.0 -75.069281 1 1
iter: 56 21:14:51 -3.9 -75.069691 1 1
iter: 57 21:15:14 -4.0 -75.069441 2 1
iter: 58 21:15:36 -4.0 -75.069075 2 1
iter: 59 21:16:01 -4.2 -75.069290 2 3
iter: 60 21:16:24 -4.1 -75.069171 2 2
iter: 61 21:16:47 -4.8 -75.068996 1 1
iter: 62 21:17:09 -4.7 -75.068824 1 1
iter: 63 21:17:32 -5.2 -75.069034 1 1
------------------------------------
Converged After 63 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +128.678497
Potential: -142.035249
External: +0.000000
XC: -63.378647
Entropy (-ST): -0.854412
Local: +2.093571
-------------------------
Free Energy: -75.496240
Zero Kelvin: -75.069034
Fermi Level: -4.78854
Dipole Moment: [-14.19697324 3.80406751 -0.04822596]
Forces in eV/Ang:
0 Pt 0.56466 -0.15130 3.30890
1 Pt -0.15130 0.56466 3.30890
2 Pt -0.41336 -0.41336 3.30890
3 Cr 0.00000 0.00000 8.44372
4 Pt -5.62612 -5.62612 -2.68609
5 Pt -2.05930 7.68543 -2.68609
6 Cr -0.00000 -0.00000 -7.30419
7 Pt 7.68543 -2.05930 -2.68609
8 Pt -0.53010 -0.53010 1.30306
9 Pt -0.19403 0.72413 1.30306
10 Cr -0.00000 -0.00000 -2.71238
11 Pt -0.34529 0.09252 -1.15372
12 Pt 0.09252 -0.34529 -1.15372
13 Pt 0.25277 0.25277 -1.15372
14 Pt 0.72413 -0.19403 1.30306
15 Cr -0.00000 -0.00000 -0.68699
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0892 -2.7496 13.8803
9 Pt 5.7822 -0.1633 13.8803
10 Cr 3.0911 -0.8283 13.7065
11 Pt 1.5708 -0.4209 16.5970
12 Pt 3.4985 -2.3486 16.5970
13 Pt 4.2041 0.2847 16.5970
14 Pt 7.6755 -2.0566 13.8803
15 Cr 6.1823 -1.6565 16.6108
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:19:12 -74.414786 2 20
iter: 2 21:20:15 -2.5 -75.045197 3 47
iter: 3 21:21:14 -1.8 -74.410744 2 42
iter: 4 21:21:44 -2.5 -74.395588 2 10
iter: 5 21:22:24 -2.5 -74.386142 2 21
iter: 6 21:22:53 -2.9 -74.384340 2 8
iter: 7 21:23:18 -3.0 -74.383676 2 4
iter: 8 21:23:45 -3.1 -74.381577 2 6
iter: 9 21:24:09 -3.2 -74.379780 2 3
iter: 10 21:24:34 -3.4 -74.380454 2 3
iter: 11 21:24:57 -3.5 -74.379239 2 2
iter: 12 21:25:21 -3.5 -74.381143 2 2
iter: 13 21:25:44 -3.6 -74.381052 2 2
iter: 14 21:26:07 -3.7 -74.382167 2 2
iter: 15 21:26:31 -3.8 -74.381861 2 2
iter: 16 21:26:54 -3.8 -74.382918 2 2
iter: 17 21:27:18 -3.9 -74.382605 2 2
iter: 18 21:27:41 -3.9 -74.383539 2 2
iter: 19 21:28:05 -4.0 -74.383029 2 2
iter: 20 21:28:28 -4.0 -74.382294 2 2
iter: 21 21:28:52 -4.2 -74.382140 2 2
iter: 22 21:29:15 -4.2 -74.382038 1 2
iter: 23 21:29:38 -4.3 -74.381875 2 2
iter: 24 21:30:02 -4.4 -74.381839 2 2
iter: 25 21:30:24 -4.5 -74.381627 1 1
iter: 26 21:30:47 -4.5 -74.381624 2 1
iter: 27 21:31:10 -4.6 -74.381901 2 1
iter: 28 21:31:32 -4.7 -74.381958 1 1
iter: 29 21:31:55 -4.8 -74.381579 2 1
iter: 30 21:32:17 -4.8 -74.381773 2 1
iter: 31 21:32:40 -4.9 -74.381959 2 1
iter: 32 21:33:02 -5.1 -74.381549 1 1
------------------------------------
Converged After 32 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +144.735871
Potential: -156.021303
External: +0.000000
XC: -64.769693
Entropy (-ST): -0.849797
Local: +2.098474
-------------------------
Free Energy: -74.806448
Zero Kelvin: -74.381549
Fermi Level: -4.79056
Dipole Moment: [-14.21320009 3.80841548 -0.04911342]
Forces in eV/Ang:
0 Pt 0.57328 -0.15361 3.31775
1 Pt -0.15361 0.57328 3.31775
2 Pt -0.41967 -0.41967 3.31775
3 Cr 0.00000 0.00000 8.48675
4 Pt -5.86445 -5.86445 -2.89554
5 Pt -2.14654 8.01099 -2.89554
6 Cr -0.00000 -0.00000 -7.43154
7 Pt 8.01099 -2.14654 -2.89554
8 Pt -0.54035 -0.54035 1.46901
9 Pt -0.19778 0.73813 1.46901
10 Cr 0.00000 -0.00000 -2.56682
11 Pt -0.35267 0.09450 -1.14755
12 Pt 0.09450 -0.35267 -1.14755
13 Pt 0.25817 0.25817 -1.14755
14 Pt 0.73813 -0.19778 1.46901
15 Cr -0.00000 -0.00000 -0.67248
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0892 -2.7496 13.8765
9 Pt 5.7822 -0.1633 13.8765
10 Cr 3.0911 -0.8283 13.6665
11 Pt 1.5713 -0.4210 16.5856
12 Pt 3.4984 -2.3481 16.5856
13 Pt 4.2038 0.2844 16.5856
14 Pt 7.6755 -2.0566 13.8765
15 Cr 6.1823 -1.6565 16.6007
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:34:53 -73.794982 2 31
iter: 2 21:36:05 -2.2 -77.304745 3 58
iter: 3 21:37:16 -1.5 -73.758241 3 56
iter: 4 21:37:47 -2.4 -73.721040 2 10
iter: 5 21:38:12 -2.5 -73.714920 2 4
iter: 6 21:38:41 -2.6 -73.705488 2 8
iter: 7 21:39:15 -2.9 -73.704607 2 14
iter: 8 21:39:39 -3.0 -73.704597 2 3
iter: 9 21:40:07 -3.0 -73.702900 2 7
iter: 10 21:40:35 -3.0 -73.704690 2 7
iter: 11 21:41:11 -3.1 -73.705891 2 16
iter: 12 21:41:38 -2.8 -73.702981 2 6
iter: 13 21:42:05 -3.2 -73.702145 2 6
iter: 14 21:42:37 -3.4 -73.701967 2 11
iter: 15 21:43:04 -3.3 -73.702325 2 6
iter: 16 21:43:28 -3.5 -73.702060 2 3
iter: 17 21:43:52 -3.4 -73.702429 2 2
iter: 18 21:44:19 -3.5 -73.702083 2 6
iter: 19 21:44:42 -3.6 -73.702137 2 2
iter: 20 21:45:06 -3.7 -73.702309 1 2
iter: 21 21:45:33 -3.8 -73.703049 2 6
iter: 22 21:45:56 -3.4 -73.703838 2 2
iter: 23 21:46:21 -3.5 -73.701831 2 3
iter: 24 21:46:51 -3.8 -73.702551 1 10
iter: 25 21:47:17 -3.2 -73.703020 2 4
iter: 26 21:47:41 -3.5 -73.702561 2 3
iter: 27 21:48:05 -3.9 -73.702124 2 2
iter: 28 21:48:29 -4.1 -73.702402 2 3
iter: 29 21:48:52 -4.0 -73.702581 1 2
iter: 30 21:49:15 -4.1 -73.702428 2 1
iter: 31 21:49:39 -4.2 -73.701867 1 2
iter: 32 21:50:02 -4.1 -73.702027 2 2
iter: 33 21:50:26 -4.1 -73.702104 1 2
iter: 34 21:50:49 -4.5 -73.702283 2 2
iter: 35 21:51:13 -4.0 -73.701918 2 2
iter: 36 21:51:35 -4.4 -73.702000 1 1
iter: 37 21:51:58 -4.4 -73.702095 1 1
iter: 38 21:52:21 -4.6 -73.702130 1 1
iter: 39 21:52:43 -4.5 -73.701989 2 1
iter: 40 21:53:06 -4.4 -73.701823 1 1
iter: 41 21:53:29 -4.3 -73.702229 1 1
iter: 42 21:53:51 -4.1 -73.702143 1 1
iter: 43 21:54:14 -4.1 -73.702079 1 1
iter: 44 21:54:37 -4.0 -73.702163 1 1
iter: 45 21:54:59 -4.2 -73.702137 1 1
iter: 46 21:55:22 -4.4 -73.701972 1 1
iter: 47 21:55:44 -4.5 -73.702043 1 1
iter: 48 21:56:07 -4.3 -73.702142 1 1
iter: 49 21:56:30 -4.5 -73.702246 1 1
iter: 50 21:56:52 -4.8 -73.702652 2 1
iter: 51 21:57:15 -4.9 -73.702229 1 1
iter: 52 21:57:38 -4.7 -73.701972 1 1
iter: 53 21:58:00 -5.3 -73.702253 1 1
------------------------------------
Converged After 53 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +159.942898
Potential: -169.234116
External: +0.000000
XC: -66.108775
Entropy (-ST): -0.846039
Local: +2.120760
-------------------------
Free Energy: -74.125272
Zero Kelvin: -73.702253
Fermi Level: -4.78965
Dipole Moment: [-14.23011793 3.81294861 -0.04888408]
Forces in eV/Ang:
0 Pt 0.58376 -0.15642 3.32918
1 Pt -0.15642 0.58376 3.32918
2 Pt -0.42734 -0.42734 3.32918
3 Cr 0.00000 0.00000 8.54503
4 Pt -6.13739 -6.13739 -3.08978
5 Pt -2.24644 8.38383 -3.08978
6 Cr -0.00000 -0.00000 -7.54114
7 Pt 8.38383 -2.24644 -3.08978
8 Pt -0.54853 -0.54853 1.61591
9 Pt -0.20078 0.74930 1.61591
10 Cr 0.00000 -0.00000 -2.46606
11 Pt -0.36424 0.09760 -1.13805
12 Pt 0.09760 -0.36424 -1.13805
13 Pt 0.26664 0.26664 -1.13805
14 Pt 0.74930 -0.20078 1.61591
15 Cr -0.00000 -0.00000 -0.65359
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0891 -2.7497 13.8737
9 Pt 5.7822 -0.1633 13.8737
10 Cr 3.0911 -0.8283 13.6265
11 Pt 1.5716 -0.4211 16.5741
12 Pt 3.4983 -2.3478 16.5741
13 Pt 4.2035 0.2841 16.5741
14 Pt 7.6755 -2.0566 13.8737
15 Cr 6.1823 -1.6565 16.5906
Pt
Pt Cr
Pt
Cr Pt
Pt Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:59:44 -73.064808 2 24
iter: 2 22:00:50 -2.4 -74.077918 3 50
iter: 3 22:01:52 -1.7 -73.058463 3 46
iter: 4 22:02:23 -2.4 -73.038717 2 11
iter: 5 22:03:03 -2.5 -73.027449 2 21
iter: 6 22:03:33 -2.9 -73.025699 2 9
iter: 7 22:03:59 -3.0 -73.023882 2 5
iter: 8 22:04:24 -3.1 -73.021687 2 4
iter: 9 22:04:49 -3.2 -73.020402 2 3
iter: 10 22:05:13 -3.3 -73.020865 2 3
iter: 11 22:05:38 -3.4 -73.019727 2 3
iter: 12 22:06:02 -3.5 -73.021634 2 3
iter: 13 22:06:26 -3.4 -73.021857 2 2
iter: 14 22:06:49 -3.6 -73.021771 2 2
iter: 15 22:07:13 -3.7 -73.021911 2 2
iter: 16 22:07:37 -3.7 -73.022170 2 2
iter: 17 22:08:01 -3.8 -73.023645 2 3
iter: 18 22:08:25 -3.9 -73.024120 2 2
iter: 19 22:08:48 -3.8 -73.023231 2 2
iter: 20 22:09:12 -4.0 -73.022691 2 2
iter: 21 22:09:35 -4.1 -73.022262 2 2
iter: 22 22:09:59 -4.1 -73.022109 1 2
iter: 23 22:10:23 -4.2 -73.021544 2 2
iter: 24 22:10:46 -4.2 -73.021246 2 2
iter: 25 22:11:09 -4.4 -73.021762 2 1
iter: 26 22:11:32 -4.5 -73.021967 2 1
iter: 27 22:11:54 -4.6 -73.022067 2 1
iter: 28 22:12:17 -4.8 -73.021888 2 1
iter: 29 22:12:40 -4.9 -73.021920 1 1
iter: 30 22:13:02 -4.9 -73.022222 1 1
iter: 31 22:13:25 -5.0 -73.021959 1 1
iter: 32 22:13:48 -5.0 -73.021908 1 1
------------------------------------
Converged After 32 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +174.931295
Potential: -182.238311
External: +0.000000
XC: -67.430372
Entropy (-ST): -0.842966
Local: +2.136963
-------------------------
Free Energy: -73.443391
Zero Kelvin: -73.021908
Fermi Level: -4.79129
Dipole Moment: [-14.24949426 3.81814048 -0.0489957 ]
Forces in eV/Ang:
0 Pt 0.59597 -0.15969 3.34778
1 Pt -0.15969 0.59597 3.34778
2 Pt -0.43628 -0.43628 3.34778
3 Cr 0.00000 0.00000 8.62223
4 Pt -6.43758 -6.43758 -3.26429
5 Pt -2.35632 8.79389 -3.26429
6 Cr -0.00000 -0.00000 -7.63394
7 Pt 8.79389 -2.35632 -3.26429
8 Pt -0.55678 -0.55678 1.74531
9 Pt -0.20379 0.76057 1.74531
10 Cr -0.00000 -0.00000 -2.41443
11 Pt -0.37800 0.10128 -1.13018
12 Pt 0.10128 -0.37800 -1.13018
13 Pt 0.27671 0.27671 -1.13018
14 Pt 0.76057 -0.20379 1.74531
15 Cr -0.00000 -0.00000 -0.63484
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0891 -2.7497 13.8715
9 Pt 5.7821 -0.1633 13.8715
10 Cr 3.0911 -0.8283 13.5865
11 Pt 1.5718 -0.4212 16.5626
12 Pt 3.4982 -2.3476 16.5626
13 Pt 4.2034 0.2840 16.5626
14 Pt 7.6755 -2.0567 13.8715
15 Cr 6.1823 -1.6565 16.5807
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 22:15:36 -72.404319 2 29
iter: 2 22:16:47 -2.2 -74.649637 3 55
iter: 3 22:17:54 -1.6 -72.386681 3 52
iter: 4 22:18:26 -2.4 -72.354563 2 11
iter: 5 22:18:56 -2.5 -72.339882 2 9
iter: 6 22:19:34 -2.8 -72.338674 2 19
iter: 7 22:20:00 -2.9 -72.336589 2 4
iter: 8 22:20:28 -3.0 -72.336844 2 7
iter: 9 22:20:53 -2.9 -72.332283 2 3
iter: 10 22:21:18 -3.1 -72.335416 2 4
iter: 11 22:21:51 -3.1 -72.333876 2 12
iter: 12 22:22:15 -3.1 -72.333842 2 3
iter: 13 22:22:52 -3.3 -72.336103 2 17
iter: 14 22:23:17 -2.9 -72.333866 2 3
iter: 15 22:23:55 -3.1 -72.335057 2 18
iter: 16 22:24:19 -3.1 -72.333755 2 3
iter: 17 22:24:47 -3.2 -72.333692 2 6
iter: 18 22:25:21 -3.6 -72.334380 2 14
iter: 19 22:25:45 -3.1 -72.334147 2 2
iter: 20 22:26:21 -3.2 -72.335377 1 16
iter: 21 22:26:44 -3.1 -72.335684 2 2
iter: 22 22:27:11 -3.2 -72.334619 2 5
iter: 23 22:27:42 -3.4 -72.333761 2 11
iter: 24 22:28:06 -3.5 -72.333826 2 2
iter: 25 22:28:30 -3.5 -72.333496 1 2
iter: 26 22:28:55 -3.7 -72.333523 2 4
iter: 27 22:29:21 -4.1 -72.333610 2 4
iter: 28 22:29:46 -3.6 -72.333626 1 3
iter: 29 22:30:09 -4.6 -72.333278 1 2
iter: 30 22:30:32 -4.0 -72.333424 2 1
iter: 31 22:30:55 -4.0 -72.333392 1 1
iter: 32 22:31:19 -4.1 -72.333020 2 2
iter: 33 22:31:42 -4.5 -72.333361 2 1
iter: 34 22:32:05 -4.2 -72.333436 1 1
iter: 35 22:32:27 -4.2 -72.333518 1 1
iter: 36 22:32:50 -4.2 -72.333517 1 1
iter: 37 22:33:13 -4.1 -72.333643 1 1
iter: 38 22:33:36 -4.0 -72.333540 1 1
iter: 39 22:33:59 -3.9 -72.333808 1 1
iter: 40 22:34:22 -3.8 -72.333919 1 1
iter: 41 22:34:45 -3.7 -72.333984 1 1
iter: 42 22:35:08 -3.6 -72.333879 1 1
iter: 43 22:35:30 -3.6 -72.334138 2 1
iter: 44 22:35:53 -3.6 -72.334362 1 1
iter: 45 22:36:16 -3.6 -72.334113 1 1
iter: 46 22:36:39 -3.6 -72.334223 1 1
iter: 47 22:37:09 -3.5 -72.333834 2 9
iter: 48 22:37:33 -3.5 -72.332826 2 2
iter: 49 22:37:56 -3.6 -72.332927 2 2
iter: 50 22:38:22 -3.8 -72.333242 2 4
iter: 51 22:38:45 -4.1 -72.333454 1 1
iter: 52 22:39:08 -4.2 -72.333407 1 1
iter: 53 22:39:31 -4.2 -72.333486 1 1
iter: 54 22:39:53 -4.2 -72.333541 1 1
iter: 55 22:40:16 -4.3 -72.333660 1 1
iter: 56 22:40:40 -4.3 -72.333686 2 2
iter: 57 22:41:03 -4.2 -72.333355 1 1
iter: 58 22:41:26 -4.3 -72.333290 1 1
iter: 59 22:41:49 -4.5 -72.333299 1 1
iter: 60 22:42:12 -4.8 -72.333264 1 1
iter: 61 22:42:34 -4.2 -72.333471 1 1
iter: 62 22:42:57 -4.3 -72.333454 1 1
iter: 63 22:43:20 -4.2 -72.333487 1 1
iter: 64 22:43:43 -4.1 -72.333586 1 1
iter: 65 22:44:06 -4.2 -72.333713 1 1
iter: 66 22:44:30 -4.7 -72.333619 2 2
iter: 67 22:44:52 -4.2 -72.333425 1 1
iter: 68 22:45:15 -4.2 -72.333426 1 1
iter: 69 22:45:38 -4.2 -72.333425 1 1
iter: 70 22:46:01 -4.3 -72.333462 1 1
iter: 71 22:46:24 -4.3 -72.333363 1 1
iter: 72 22:46:47 -5.0 -72.333381 1 1
iter: 73 22:47:10 -4.5 -72.333547 1 1
iter: 74 22:47:32 -4.8 -72.333543 1 1
iter: 75 22:47:55 -5.1 -72.333558 1 1
------------------------------------
Converged After 75 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +189.732247
Potential: -195.056395
External: +0.000000
XC: -68.736236
Entropy (-ST): -0.840206
Local: +2.146930
-------------------------
Free Energy: -72.753661
Zero Kelvin: -72.333558
Fermi Level: -4.79100
Dipole Moment: [-14.27230464 3.8242525 -0.04994235]
Forces in eV/Ang:
0 Pt 0.61253 -0.16413 3.37298
1 Pt -0.16413 0.61253 3.37298
2 Pt -0.44840 -0.44840 3.37298
3 Cr 0.00000 0.00000 8.71483
4 Pt -6.75689 -6.75689 -3.41737
5 Pt -2.47319 9.23009 -3.41737
6 Cr -0.00000 -0.00000 -7.71541
7 Pt 9.23009 -2.47319 -3.41737
8 Pt -0.56544 -0.56544 1.85841
9 Pt -0.20696 0.77240 1.85841
10 Cr -0.00000 0.00000 -2.43716
11 Pt -0.38823 0.10403 -1.11866
12 Pt 0.10403 -0.38823 -1.11866
13 Pt 0.28420 0.28420 -1.11866
14 Pt 0.77240 -0.20696 1.85841
15 Cr -0.00000 -0.00000 -0.61430
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0891 -2.7497 13.8697
9 Pt 5.7821 -0.1633 13.8697
10 Cr 3.0911 -0.8283 13.5465
11 Pt 1.5720 -0.4212 16.5514
12 Pt 3.4982 -2.3474 16.5514
13 Pt 4.2032 0.2838 16.5514
14 Pt 7.6755 -2.0567 13.8697
15 Cr 6.1823 -1.6565 16.5709
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 22:49:48 -71.737392 2 33
iter: 2 22:51:03 -2.1 -75.770495 3 60
iter: 3 22:52:15 -1.4 -71.705373 3 57
iter: 4 22:52:47 -2.3 -71.647412 2 12
iter: 5 22:53:13 -2.4 -71.639996 2 4
iter: 6 22:53:40 -2.5 -71.625745 2 5
iter: 7 22:54:15 -2.8 -71.623902 2 15
iter: 8 22:54:40 -3.0 -71.623693 2 3
iter: 9 22:55:06 -3.0 -71.620806 2 5
iter: 10 22:55:41 -3.1 -71.623763 2 15
iter: 11 22:56:08 -2.9 -71.618958 2 5
iter: 12 22:56:39 -3.2 -71.620264 2 10
iter: 13 22:57:06 -3.2 -71.619729 2 6
iter: 14 22:57:30 -3.2 -71.619601 2 2
iter: 15 22:57:55 -3.3 -71.619900 2 3
iter: 16 22:58:19 -3.6 -71.620167 2 3
iter: 17 22:58:43 -3.7 -71.621029 2 2
iter: 18 22:59:07 -3.7 -71.620909 2 2
iter: 19 22:59:32 -3.7 -71.621370 2 3
iter: 20 22:59:56 -3.5 -71.621483 2 2
iter: 21 23:00:23 -3.6 -71.621319 2 6
iter: 22 23:00:47 -3.5 -71.621244 2 2
iter: 23 23:01:11 -3.7 -71.620975 2 2
iter: 24 23:01:35 -4.0 -71.620273 2 2
iter: 25 23:01:58 -4.1 -71.620110 2 1
iter: 26 23:02:21 -4.2 -71.619959 2 1
iter: 27 23:02:44 -4.2 -71.619678 2 1
iter: 28 23:03:07 -4.4 -71.619588 2 1
iter: 29 23:03:30 -4.4 -71.619877 2 2
iter: 30 23:03:53 -4.0 -71.619576 2 1
iter: 31 23:04:16 -4.0 -71.619642 2 1
iter: 32 23:04:39 -4.0 -71.619457 2 1
iter: 33 23:05:03 -4.0 -71.619652 2 2
iter: 34 23:05:27 -4.2 -71.619946 2 2
iter: 35 23:05:50 -4.2 -71.620565 1 1
iter: 36 23:06:13 -4.6 -71.620582 1 1
iter: 37 23:06:36 -4.8 -71.620602 1 1
iter: 38 23:06:59 -4.8 -71.620940 2 1
iter: 39 23:07:22 -4.8 -71.620966 1 1
iter: 40 23:07:45 -4.8 -71.620814 1 1
iter: 41 23:08:08 -4.9 -71.620583 1 1
iter: 42 23:08:31 -4.9 -71.620661 1 1
iter: 43 23:08:54 -5.0 -71.620525 1 1
iter: 44 23:09:17 -5.2 -71.620569 1 1
------------------------------------
Converged After 44 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +204.482421
Potential: -207.807041
External: +0.000000
XC: -70.041886
Entropy (-ST): -0.837129
Local: +2.164502
-------------------------
Free Energy: -72.039134
Zero Kelvin: -71.620569
Fermi Level: -4.79173
Dipole Moment: [-14.29639935 3.83070866 -0.04977885]
Forces in eV/Ang:
0 Pt 0.63100 -0.16908 3.40473
1 Pt -0.16908 0.63100 3.40473
2 Pt -0.46193 -0.46193 3.40473
3 Cr 0.00000 0.00000 8.81806
4 Pt -7.12174 -7.12174 -3.55447
5 Pt -2.60674 9.72848 -3.55447
6 Cr -0.00000 -0.00000 -7.79403
7 Pt 9.72848 -2.60674 -3.55447
8 Pt -0.57252 -0.57252 1.96893
9 Pt -0.20956 0.78208 1.96893
10 Cr 0.00000 -0.00000 -2.54337
11 Pt -0.39258 0.10519 -1.11044
12 Pt 0.10519 -0.39258 -1.11044
13 Pt 0.28739 0.28739 -1.11044
14 Pt 0.78208 -0.20956 1.96893
15 Cr -0.00000 -0.00000 -0.59879
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0890 -2.7498 13.8685
9 Pt 5.7821 -0.1631 13.8685
10 Cr 3.0911 -0.8283 13.5065
11 Pt 1.5721 -0.4212 16.5405
12 Pt 3.4982 -2.3473 16.5405
13 Pt 4.2031 0.2837 16.5405
14 Pt 7.6757 -2.0567 13.8685
15 Cr 6.1823 -1.6565 16.5617
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 23:11:07 -70.986096 2 31
iter: 2 23:12:20 -2.2 -73.658526 3 57
iter: 3 23:13:29 -1.5 -70.977190 3 54
iter: 4 23:14:03 -2.3 -70.921111 2 14
iter: 5 23:14:28 -2.4 -70.907981 2 3
iter: 6 23:15:06 -2.6 -70.900758 2 18
iter: 7 23:15:36 -2.8 -70.898396 2 9
iter: 8 23:16:03 -3.0 -70.899689 2 6
iter: 9 23:16:29 -2.9 -70.895695 2 4
iter: 10 23:16:58 -3.1 -70.896374 2 9
iter: 11 23:17:26 -3.2 -70.893811 2 6
iter: 12 23:17:50 -3.2 -70.895112 2 3
iter: 13 23:18:20 -3.4 -70.895770 2 9
iter: 14 23:18:45 -3.2 -70.894722 2 3
iter: 15 23:19:16 -3.2 -70.895336 2 10
iter: 16 23:19:40 -3.2 -70.895384 2 3
iter: 17 23:20:10 -3.5 -70.895470 2 8
iter: 18 23:20:36 -3.4 -70.895622 2 5
iter: 19 23:21:01 -3.3 -70.895637 2 3
iter: 20 23:21:29 -3.5 -70.895756 2 7
iter: 21 23:21:53 -3.6 -70.895662 2 2
iter: 22 23:22:18 -3.8 -70.895443 2 4
iter: 23 23:22:42 -3.6 -70.895473 1 2
iter: 24 23:23:06 -3.5 -70.895375 1 2
iter: 25 23:23:34 -3.6 -70.895705 2 7
iter: 26 23:23:58 -3.6 -70.895361 2 2
iter: 27 23:24:23 -3.6 -70.895409 1 4
iter: 28 23:24:47 -4.0 -70.895137 1 2
iter: 29 23:25:12 -3.8 -70.895087 2 4
iter: 30 23:25:40 -3.5 -70.895284 2 6
iter: 31 23:26:03 -3.9 -70.895749 1 1
iter: 32 23:26:26 -4.0 -70.895465 1 2
iter: 33 23:26:49 -4.8 -70.895395 1 1
iter: 34 23:27:12 -4.8 -70.895557 1 1
iter: 35 23:27:35 -4.7 -70.896041 2 1
iter: 36 23:27:58 -4.7 -70.895488 1 1
iter: 37 23:28:21 -5.0 -70.895295 1 1
------------------------------------
Converged After 37 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +219.002170
Potential: -220.331729
External: +0.000000
XC: -71.332068
Entropy (-ST): -0.833114
Local: +2.182890
-------------------------
Free Energy: -71.311852
Zero Kelvin: -70.895295
Fermi Level: -4.79181
Dipole Moment: [-14.3192787 3.83683916 -0.05001335]
Forces in eV/Ang:
0 Pt 0.65353 -0.17511 3.44471
1 Pt -0.17511 0.65353 3.44471
2 Pt -0.47841 -0.47841 3.44471
3 Cr 0.00000 0.00000 8.92911
4 Pt -7.52721 -7.52721 -3.66932
5 Pt -2.75515 10.28235 -3.66932
6 Cr -0.00000 -0.00000 -7.86832
7 Pt 10.28235 -2.75515 -3.66932
8 Pt -0.57520 -0.57520 2.06943
9 Pt -0.21054 0.78573 2.06943
10 Cr -0.00000 0.00000 -2.70986
11 Pt -0.39125 0.10484 -1.09851
12 Pt 0.10484 -0.39125 -1.09851
13 Pt 0.28642 0.28642 -1.09851
14 Pt 0.78573 -0.21054 2.06943
15 Cr -0.00000 -0.00000 -0.58704
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0888 -2.7500 13.8678
9 Pt 5.7820 -0.1629 13.8678
10 Cr 3.0911 -0.8283 13.4665
11 Pt 1.5722 -0.4213 16.5303
12 Pt 3.4981 -2.3472 16.5303
13 Pt 4.2031 0.2837 16.5303
14 Pt 7.6759 -2.0568 13.8678
15 Cr 6.1823 -1.6565 16.5530
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 23:30:12 -70.252252 2 31
iter: 2 23:31:24 -2.2 -72.663034 3 57
iter: 3 23:32:32 -1.5 -70.240619 3 53
iter: 4 23:33:05 -2.3 -70.193246 2 12
iter: 5 23:33:30 -2.4 -70.176682 2 4
iter: 6 23:34:11 -2.6 -70.173557 2 21
iter: 7 23:34:36 -2.8 -70.170418 2 4
iter: 8 23:35:05 -3.0 -70.171492 2 7
iter: 9 23:35:30 -2.8 -70.166601 2 4
iter: 10 23:36:01 -3.1 -70.167534 2 10
iter: 11 23:36:28 -3.1 -70.164485 2 5
iter: 12 23:36:53 -3.2 -70.166010 2 4
iter: 13 23:37:27 -3.3 -70.167982 2 13
iter: 14 23:37:51 -3.0 -70.165804 2 3
iter: 15 23:38:29 -3.1 -70.167805 2 17
iter: 16 23:38:55 -3.0 -70.166686 2 5
iter: 17 23:39:29 -3.3 -70.166611 1 13
iter: 18 23:39:55 -3.3 -70.166909 2 5
iter: 19 23:40:19 -3.2 -70.167496 2 2
iter: 20 23:40:49 -3.3 -70.167101 2 9
iter: 21 23:41:13 -3.6 -70.166464 2 2
iter: 22 23:41:36 -3.7 -70.166377 1 1
iter: 23 23:42:01 -3.8 -70.166562 1 4
iter: 24 23:42:25 -3.7 -70.166334 1 2
iter: 25 23:42:49 -3.6 -70.166314 2 2
iter: 26 23:43:19 -4.0 -70.167122 2 9
iter: 27 23:43:44 -3.3 -70.166867 2 3
iter: 28 23:44:08 -3.5 -70.166627 2 3
iter: 29 23:44:33 -3.8 -70.166342 2 3
iter: 30 23:44:56 -4.4 -70.166933 2 1
iter: 31 23:45:19 -4.5 -70.166229 2 1
iter: 32 23:45:42 -4.4 -70.166399 2 1
iter: 33 23:46:05 -4.6 -70.166203 2 1
iter: 34 23:46:28 -4.3 -70.165675 2 1
iter: 35 23:46:51 -4.4 -70.166112 1 1
iter: 36 23:47:14 -4.5 -70.166955 2 1
iter: 37 23:47:37 -4.3 -70.166229 1 1
iter: 38 23:48:00 -4.3 -70.166382 1 1
iter: 39 23:48:23 -4.4 -70.166260 1 1
iter: 40 23:48:45 -4.8 -70.166339 1 1
iter: 41 23:49:08 -4.6 -70.166630 1 1
iter: 42 23:49:31 -4.8 -70.166382 1 1
iter: 43 23:49:54 -4.8 -70.166226 1 1
iter: 44 23:50:17 -4.8 -70.166368 1 1
iter: 45 23:50:40 -4.9 -70.166299 1 1
iter: 46 23:51:03 -5.1 -70.166656 1 1
------------------------------------
Converged After 46 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +233.102925
Potential: -232.462884
External: +0.000000
XC: -72.591861
Entropy (-ST): -0.827617
Local: +2.198973
-------------------------
Free Energy: -70.580464
Zero Kelvin: -70.166656
Fermi Level: -4.79155
Dipole Moment: [-14.3397694 3.84232963 -0.05109292]
Forces in eV/Ang:
0 Pt 0.67954 -0.18208 3.49224
1 Pt -0.18208 0.67954 3.49224
2 Pt -0.49746 -0.49746 3.49224
3 Cr 0.00000 0.00000 9.04374
4 Pt -7.96462 -7.96462 -3.77083
5 Pt -2.91525 10.87987 -3.77083
6 Cr -0.00000 -0.00000 -7.93811
7 Pt 10.87987 -2.91525 -3.77083
8 Pt -0.57090 -0.57090 2.15507
9 Pt -0.20897 0.77987 2.15507
10 Cr 0.00000 -0.00000 -2.90592
11 Pt -0.38767 0.10388 -1.08261
12 Pt 0.10388 -0.38767 -1.08261
13 Pt 0.28379 0.28379 -1.08261
14 Pt 0.77987 -0.20897 2.15507
15 Cr -0.00000 -0.00000 -0.57560
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0886 -2.7502 13.8678
9 Pt 5.7820 -0.1626 13.8678
10 Cr 3.0911 -0.8283 13.4265
11 Pt 1.5723 -0.4213 16.5207
12 Pt 3.4981 -2.3471 16.5207
13 Pt 4.2030 0.2836 16.5207
14 Pt 7.6762 -2.0568 13.8678
15 Cr 6.1823 -1.6565 16.5449
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 23:52:56 -69.552510 2 33
iter: 2 23:54:09 -2.1 -73.081414 3 59
iter: 3 23:55:21 -1.5 -69.536380 3 56
iter: 4 23:55:54 -2.3 -69.468128 2 13
iter: 5 23:56:19 -2.4 -69.455896 2 4
iter: 6 23:56:54 -2.5 -69.441281 2 14
iter: 7 23:57:28 -2.8 -69.438936 2 14
iter: 8 23:57:55 -2.9 -69.440152 2 6
iter: 9 23:58:21 -2.8 -69.437185 2 4
iter: 10 23:58:50 -3.1 -69.434426 2 9
iter: 11 23:59:15 -3.2 -69.436112 2 3
iter: 12 23:59:41 -3.2 -69.434102 2 5
iter: 13 00:00:06 -3.3 -69.433479 2 3
iter: 14 00:00:30 -3.5 -69.433574 2 3
iter: 15 00:00:54 -3.5 -69.434119 2 2
iter: 16 00:01:19 -3.6 -69.435601 2 3
iter: 17 00:01:43 -3.6 -69.434728 2 2
iter: 18 00:02:06 -3.6 -69.434981 2 2
iter: 19 00:02:30 -3.8 -69.434705 1 2
iter: 20 00:02:54 -3.8 -69.435505 2 2
iter: 21 00:03:18 -4.1 -69.435288 2 2
iter: 22 00:03:41 -4.0 -69.434958 1 2
iter: 23 00:04:04 -4.1 -69.435022 2 1
iter: 24 00:04:28 -4.2 -69.434460 2 2
iter: 25 00:04:51 -4.1 -69.434854 2 1
iter: 26 00:05:14 -4.2 -69.435265 1 1
iter: 27 00:05:38 -4.3 -69.434315 2 2
iter: 28 00:06:00 -4.0 -69.433932 2 1
iter: 29 00:06:23 -4.1 -69.434232 1 1
iter: 30 00:06:46 -4.2 -69.434478 2 1
iter: 31 00:07:09 -4.4 -69.434826 1 1
iter: 32 00:07:33 -4.4 -69.433976 2 2
iter: 33 00:07:56 -4.0 -69.433824 2 1
iter: 34 00:08:18 -4.0 -69.434065 2 1
iter: 35 00:08:41 -4.1 -69.434268 2 1
iter: 36 00:09:04 -4.2 -69.434064 1 1
iter: 37 00:09:27 -4.7 -69.434906 1 1
iter: 38 00:09:50 -4.6 -69.434988 1 1
iter: 39 00:10:13 -4.8 -69.434792 1 1
iter: 40 00:10:36 -4.5 -69.434636 1 1
iter: 41 00:10:59 -4.7 -69.434609 1 1
iter: 42 00:11:22 -4.7 -69.434532 1 1
iter: 43 00:11:44 -4.9 -69.434889 1 1
iter: 44 00:12:07 -4.7 -69.434707 1 1
iter: 45 00:12:30 -4.9 -69.434568 1 1
iter: 46 00:12:53 -4.9 -69.434572 1 1
iter: 47 00:13:16 -4.9 -69.434502 1 1
iter: 48 00:13:39 -5.1 -69.434494 1 1
------------------------------------
Converged After 48 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +246.596759
Potential: -244.033691
External: +0.000000
XC: -73.811167
Entropy (-ST): -0.820368
Local: +2.223790
-------------------------
Free Energy: -69.844678
Zero Kelvin: -69.434494
Fermi Level: -4.79212
Dipole Moment: [-14.35867857 3.84739633 -0.05218214]
Forces in eV/Ang:
0 Pt 0.70929 -0.19005 3.54627
1 Pt -0.19005 0.70929 3.54627
2 Pt -0.51923 -0.51923 3.54627
3 Cr 0.00000 0.00000 9.15693
4 Pt -8.44074 -8.44074 -3.86677
5 Pt -3.08952 11.53026 -3.86677
6 Cr -0.00000 -0.00000 -7.99976
7 Pt 11.53026 -3.08952 -3.86677
8 Pt -0.56287 -0.56287 2.22761
9 Pt -0.20603 0.76890 2.22761
10 Cr 0.00000 -0.00000 -3.10607
11 Pt -0.38608 0.10345 -1.06429
12 Pt 0.10345 -0.38608 -1.06429
13 Pt 0.28263 0.28263 -1.06429
14 Pt 0.76890 -0.20603 2.22761
15 Cr -0.00000 -0.00000 -0.56704
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0883 -2.7505 13.8684
9 Pt 5.7819 -0.1622 13.8684
10 Cr 3.0911 -0.8283 13.3865
11 Pt 1.5723 -0.4213 16.5119
12 Pt 3.4981 -2.3471 16.5119
13 Pt 4.2030 0.2836 16.5119
14 Pt 7.6766 -2.0569 13.8684
15 Cr 6.1823 -1.6565 16.5374
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:15:36 -68.908230 2 38
iter: 2 00:16:55 -2.0 -75.596673 3 64
iter: 3 00:18:10 -1.3 -68.880851 3 61
iter: 4 00:18:46 -2.1 -68.755727 2 15
iter: 5 00:19:15 -2.3 -68.740947 2 7
iter: 6 00:19:40 -2.4 -68.709755 2 3
iter: 7 00:20:13 -2.7 -68.704264 2 12
iter: 8 00:20:39 -2.9 -68.705144 2 4
iter: 9 00:21:19 -2.8 -68.704621 2 20
iter: 10 00:21:55 -2.8 -68.700775 2 16
iter: 11 00:22:22 -3.0 -68.696755 2 5
iter: 12 00:22:47 -3.2 -68.700141 2 3
iter: 13 00:23:14 -3.3 -68.698404 2 5
iter: 14 00:23:38 -3.2 -68.697808 2 2
iter: 15 00:24:10 -3.3 -68.698607 2 11
iter: 16 00:24:35 -3.2 -68.698375 2 2
iter: 17 00:25:01 -3.4 -68.698408 2 5
iter: 18 00:25:26 -3.6 -68.699444 2 2
iter: 19 00:25:50 -3.7 -68.698771 2 2
iter: 20 00:26:15 -3.8 -68.699822 2 3
iter: 21 00:26:39 -3.7 -68.699619 1 2
iter: 22 00:27:04 -3.7 -68.698001 2 3
iter: 23 00:27:28 -3.8 -68.698883 2 2
iter: 24 00:27:53 -3.9 -68.699464 2 2
iter: 25 00:28:16 -4.1 -68.699346 2 1
iter: 26 00:28:40 -4.3 -68.699075 2 2
iter: 27 00:29:03 -4.1 -68.698862 2 1
iter: 28 00:29:28 -4.3 -68.697859 1 2
iter: 29 00:29:51 -4.1 -68.698187 2 1
iter: 30 00:30:15 -4.1 -68.698814 1 2
iter: 31 00:30:39 -4.3 -68.698915 2 1
iter: 32 00:31:02 -4.5 -68.698475 1 1
iter: 33 00:31:25 -4.5 -68.698238 1 1
iter: 34 00:31:49 -4.8 -68.698180 2 1
iter: 35 00:32:12 -4.7 -68.698218 2 1
iter: 36 00:32:35 -4.7 -68.698407 1 1
iter: 37 00:32:59 -4.8 -68.698781 1 1
iter: 38 00:33:22 -4.9 -68.698510 2 1
iter: 39 00:33:45 -5.0 -68.698899 1 1
iter: 40 00:34:09 -5.0 -68.698692 1 1
------------------------------------
Converged After 40 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +259.779353
Potential: -255.306531
External: +0.000000
XC: -75.004834
Entropy (-ST): -0.811626
Local: +2.239133
-------------------------
Free Energy: -69.104505
Zero Kelvin: -68.698692
Fermi Level: -4.79086
Dipole Moment: [-14.37813779 3.85261041 -0.05248257]
Forces in eV/Ang:
0 Pt 0.73911 -0.19804 3.60429
1 Pt -0.19804 0.73911 3.60429
2 Pt -0.54106 -0.54106 3.60429
3 Cr 0.00000 0.00000 9.26653
4 Pt -8.96585 -8.96585 -3.97524
5 Pt -3.28173 12.24757 -3.97524
6 Cr -0.00000 -0.00000 -8.05353
7 Pt 12.24757 -3.28173 -3.97524
8 Pt -0.55103 -0.55103 2.28897
9 Pt -0.20169 0.75273 2.28897
10 Cr -0.00000 0.00000 -3.25874
11 Pt -0.38579 0.10337 -1.04425
12 Pt 0.10337 -0.38579 -1.04425
13 Pt 0.28242 0.28242 -1.04425
14 Pt 0.75273 -0.20169 2.28897
15 Cr -0.00000 -0.00000 -0.56027
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0881 -2.7507 13.8694
9 Pt 5.7818 -0.1619 13.8694
10 Cr 3.0911 -0.8283 13.3465
11 Pt 1.5722 -0.4213 16.5037
12 Pt 3.4981 -2.3472 16.5037
13 Pt 4.2031 0.2837 16.5037
14 Pt 7.6769 -2.0570 13.8694
15 Cr 6.1823 -1.6565 16.5304
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:36:03 -68.092482 3 35
iter: 2 00:37:19 -2.1 -72.173278 3 61
iter: 3 00:38:31 -1.4 -68.078165 3 57
iter: 4 00:39:06 -2.2 -67.991229 2 15
iter: 5 00:39:32 -2.4 -67.978310 2 4
iter: 6 00:40:03 -2.5 -67.957980 2 11
iter: 7 00:40:40 -2.7 -67.955186 2 16
iter: 8 00:41:07 -2.9 -67.956561 2 6
iter: 9 00:41:35 -2.8 -67.952988 2 7
iter: 10 00:42:01 -3.1 -67.948671 2 4
iter: 11 00:42:28 -3.2 -67.950358 2 6
iter: 12 00:42:54 -3.2 -67.949061 2 4
iter: 13 00:43:18 -3.3 -67.948762 2 3
iter: 14 00:43:43 -3.5 -67.948637 2 3
iter: 15 00:44:07 -3.4 -67.950190 2 2
iter: 16 00:44:31 -3.6 -67.949869 2 2
iter: 17 00:44:55 -3.6 -67.951029 2 3
iter: 18 00:45:20 -3.7 -67.951121 1 3
iter: 19 00:45:44 -3.9 -67.951698 2 2
iter: 20 00:46:08 -4.1 -67.951107 2 2
iter: 21 00:46:31 -4.1 -67.950371 1 1
iter: 22 00:46:53 -4.2 -67.950005 1 1
iter: 23 00:47:17 -4.3 -67.949796 2 2
iter: 24 00:47:40 -4.3 -67.950020 2 1
iter: 25 00:48:03 -4.4 -67.950247 2 1
iter: 26 00:48:27 -4.4 -67.949660 2 2
iter: 27 00:48:50 -4.3 -67.949378 2 1
iter: 28 00:49:13 -4.6 -67.949916 2 1
iter: 29 00:49:36 -4.6 -67.950110 2 1
iter: 30 00:49:59 -4.9 -67.949862 2 1
iter: 31 00:50:22 -4.9 -67.949853 2 1
iter: 32 00:50:45 -5.0 -67.950126 1 1
iter: 33 00:51:07 -5.0 -67.950471 1 1
iter: 34 00:51:30 -5.3 -67.950320 1 1
------------------------------------
Converged After 34 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +272.525447
Potential: -266.168409
External: +0.000000
XC: -76.171718
Entropy (-ST): -0.802202
Local: +2.265461
-------------------------
Free Energy: -68.351421
Zero Kelvin: -67.950320
Fermi Level: -4.79208
Dipole Moment: [-14.39965362 3.85837556 -0.05321566]
Forces in eV/Ang:
0 Pt 0.77045 -0.20644 3.66364
1 Pt -0.20644 0.77045 3.66364
2 Pt -0.56401 -0.56401 3.66364
3 Cr 0.00000 0.00000 9.36732
4 Pt -9.53907 -9.53907 -4.11105
5 Pt -3.49154 13.03061 -4.11105
6 Cr -0.00000 -0.00000 -8.09544
7 Pt 13.03061 -3.49154 -4.11105
8 Pt -0.54254 -0.54254 2.34362
9 Pt -0.19858 0.74112 2.34362
10 Cr -0.00000 -0.00000 -3.31471
11 Pt -0.38531 0.10324 -1.02346
12 Pt 0.10324 -0.38531 -1.02346
13 Pt 0.28206 0.28206 -1.02346
14 Pt 0.74112 -0.19858 2.34362
15 Cr -0.00000 -0.00000 -0.55324
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0880 -2.7508 13.8707
9 Pt 5.7818 -0.1618 13.8707
10 Cr 3.0911 -0.8283 13.3065
11 Pt 1.5721 -0.4213 16.4960
12 Pt 3.4981 -2.3473 16.4960
13 Pt 4.2031 0.2837 16.4960
14 Pt 7.6770 -2.0570 13.8707
15 Cr 6.1823 -1.6565 16.5236
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 00:53:26 -67.349677 3 36
iter: 2 00:54:42 -2.1 -72.264070 3 62
iter: 3 00:55:56 -1.4 -67.329021 3 59
iter: 4 00:56:31 -2.2 -67.227479 2 15
iter: 5 00:56:57 -2.4 -67.214552 2 5
iter: 6 00:57:24 -2.4 -67.189072 3 6
iter: 7 00:58:01 -2.7 -67.185933 2 17
iter: 8 00:58:29 -2.9 -67.187204 2 6
iter: 9 00:59:02 -2.8 -67.184178 2 13
iter: 10 00:59:29 -3.0 -67.180475 2 6
iter: 11 00:59:54 -3.1 -67.180130 2 3
iter: 12 01:00:21 -3.3 -67.179559 2 6
iter: 13 01:00:47 -3.2 -67.179795 2 4
iter: 14 01:01:18 -3.5 -67.180268 2 10
iter: 15 01:01:42 -3.3 -67.179786 2 3
iter: 16 01:02:10 -3.6 -67.180769 2 7
iter: 17 01:02:34 -3.4 -67.180619 2 2
iter: 18 01:03:01 -3.5 -67.181208 2 6
iter: 19 01:03:27 -3.6 -67.180779 2 4
iter: 20 01:03:51 -3.4 -67.180391 2 2
iter: 21 01:04:27 -3.5 -67.183090 2 16
iter: 22 01:04:59 -3.0 -67.180646 2 12
iter: 23 01:05:29 -4.1 -67.180938 2 9
iter: 24 01:05:55 -3.4 -67.180194 2 4
iter: 25 01:06:19 -4.0 -67.180382 2 3
iter: 26 01:06:42 -4.2 -67.180421 2 1
iter: 27 01:07:05 -4.1 -67.180572 2 1
iter: 28 01:07:29 -4.2 -67.180663 1 2
iter: 29 01:07:52 -4.4 -67.180731 1 1
iter: 30 01:08:14 -4.3 -67.180562 1 1
iter: 31 01:08:37 -4.4 -67.180416 1 1
iter: 32 01:09:00 -4.7 -67.180454 2 1
iter: 33 01:09:23 -4.9 -67.180523 2 1
iter: 34 01:09:46 -4.9 -67.180487 1 1
iter: 35 01:10:09 -5.0 -67.180650 1 1
iter: 36 01:10:32 -4.8 -67.180615 2 1
iter: 37 01:10:54 -5.0 -67.180564 1 1
iter: 38 01:11:17 -4.7 -67.180429 1 1
iter: 39 01:11:40 -4.7 -67.180457 1 1
iter: 40 01:12:03 -4.7 -67.180423 2 1
iter: 41 01:12:26 -5.0 -67.180591 1 1
------------------------------------
Converged After 41 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +285.191648
Potential: -276.934703
External: +0.000000
XC: -77.335972
Entropy (-ST): -0.793093
Local: +2.294982
-------------------------
Free Energy: -67.577137
Zero Kelvin: -67.180591
Fermi Level: -4.79129
Dipole Moment: [-14.42324951 3.86469806 -0.05321127]
Forces in eV/Ang:
0 Pt 0.80138 -0.21473 3.72472
1 Pt -0.21473 0.80138 3.72472
2 Pt -0.58665 -0.58665 3.72472
3 Cr 0.00000 0.00000 9.45534
4 Pt -10.14184 -10.14184 -4.29078
5 Pt -3.71217 13.85401 -4.29078
6 Cr -0.00000 -0.00000 -8.12694
7 Pt 13.85401 -3.71217 -4.29078
8 Pt -0.53824 -0.53824 2.39350
9 Pt -0.19701 0.73524 2.39350
10 Cr 0.00000 0.00000 -3.22671
11 Pt -0.38473 0.10309 -1.00454
12 Pt 0.10309 -0.38473 -1.00454
13 Pt 0.28164 0.28164 -1.00454
14 Pt 0.73524 -0.19701 2.39350
15 Cr -0.00000 -0.00000 -0.54994
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0880 -2.7508 13.8724
9 Pt 5.7817 -0.1617 13.8724
10 Cr 3.0911 -0.8283 13.2665
11 Pt 1.5721 -0.4212 16.4882
12 Pt 3.4982 -2.3473 16.4882
13 Pt 4.2032 0.2838 16.4882
14 Pt 7.6771 -2.0571 13.8724
15 Cr 6.1823 -1.6565 16.5165
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 01:14:19 -66.510529 3 33
iter: 2 01:15:33 -2.1 -69.514566 3 59
iter: 3 01:16:43 -1.5 -66.491775 3 55
iter: 4 01:17:16 -2.3 -66.428045 2 13
iter: 5 01:17:41 -2.4 -66.410453 3 3
iter: 6 01:18:20 -2.5 -66.403317 2 19
iter: 7 01:18:50 -2.7 -66.398087 3 9
iter: 8 01:19:18 -2.9 -66.399290 2 7
iter: 9 01:19:45 -2.8 -66.394598 2 6
iter: 10 01:20:21 -3.1 -66.395368 2 15
iter: 11 01:20:53 -2.9 -66.393794 2 12
iter: 12 01:21:28 -3.1 -66.395261 2 14
iter: 13 01:21:54 -2.9 -66.393209 2 5
iter: 14 01:22:27 -3.1 -66.392834 2 13
iter: 15 01:22:51 -3.3 -66.393886 2 2
iter: 16 01:23:16 -3.3 -66.393598 2 3
iter: 17 01:23:57 -3.6 -66.399733 2 21
iter: 18 01:24:22 -2.8 -66.397681 2 4
iter: 19 01:25:02 -2.8 -66.393286 2 20
iter: 20 01:25:26 -3.4 -66.393935 2 3
iter: 21 01:26:00 -3.6 -66.394564 2 13
iter: 22 01:26:24 -3.1 -66.393451 2 2
iter: 23 01:26:50 -3.2 -66.393036 2 5
iter: 24 01:27:22 -3.4 -66.393273 2 11
iter: 25 01:27:45 -3.6 -66.393148 2 1
iter: 26 01:28:10 -3.6 -66.392978 1 3
iter: 27 01:28:33 -4.1 -66.393317 2 1
iter: 28 01:28:58 -4.3 -66.392987 2 4
iter: 29 01:29:22 -3.8 -66.392518 2 2
iter: 30 01:29:46 -4.0 -66.392751 2 2
iter: 31 01:30:09 -4.5 -66.393048 2 1
iter: 32 01:30:32 -4.2 -66.393285 1 1
iter: 33 01:30:54 -4.3 -66.393114 1 1
iter: 34 01:31:17 -4.6 -66.393112 1 1
iter: 35 01:31:40 -4.9 -66.393078 2 1
iter: 36 01:32:03 -5.0 -66.392904 2 1
iter: 37 01:32:26 -5.1 -66.392960 1 1
------------------------------------
Converged After 37 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +297.845786
Potential: -287.664798
External: +0.000000
XC: -78.504062
Entropy (-ST): -0.785142
Local: +2.322685
-------------------------
Free Energy: -66.785531
Zero Kelvin: -66.392960
Fermi Level: -4.79182
Dipole Moment: [-14.44719128 3.87111324 -0.05360016]
Forces in eV/Ang:
0 Pt 0.82828 -0.22194 3.78515
1 Pt -0.22194 0.82828 3.78515
2 Pt -0.60634 -0.60634 3.78515
3 Cr 0.00000 0.00000 9.53061
4 Pt -10.79138 -10.79138 -4.51206
5 Pt -3.94992 14.74130 -4.51206
6 Cr -0.00000 -0.00000 -8.14653
7 Pt 14.74130 -3.94992 -4.51206
8 Pt -0.53551 -0.53551 2.43965
9 Pt -0.19601 0.73151 2.43965
10 Cr -0.00000 -0.00000 -2.99394
11 Pt -0.38393 0.10287 -0.98327
12 Pt 0.10287 -0.38393 -0.98327
13 Pt 0.28105 0.28105 -0.98327
14 Pt 0.73151 -0.19601 2.43965
15 Cr -0.00000 -0.00000 -0.54772
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0880 -2.7508 13.8747
9 Pt 5.7817 -0.1617 13.8747
10 Cr 3.0911 -0.8283 13.2265
11 Pt 1.5720 -0.4212 16.4801
12 Pt 3.4982 -2.3474 16.4801
13 Pt 4.2032 0.2838 16.4801
14 Pt 7.6771 -2.0571 13.8747
15 Cr 6.1823 -1.6565 16.5090
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 01:34:20 -65.720596 3 34
iter: 2 01:35:32 -2.1 -68.768212 3 58
iter: 3 01:36:42 -1.5 -65.694956 3 55
iter: 4 01:37:15 -2.3 -65.637719 3 12
iter: 5 01:37:40 -2.4 -65.618993 3 4
iter: 6 01:38:20 -2.6 -65.613818 2 20
iter: 7 01:38:47 -2.7 -65.608140 3 6
iter: 8 01:39:14 -2.9 -65.608051 2 6
iter: 9 01:39:43 -2.9 -65.604011 2 8
iter: 10 01:40:14 -3.2 -65.603551 2 10
iter: 11 01:40:42 -3.0 -65.603833 2 7
iter: 12 01:41:15 -3.2 -65.603272 2 13
iter: 13 01:41:40 -3.0 -65.603187 2 3
iter: 14 01:42:12 -3.1 -65.602250 2 11
iter: 15 01:42:35 -3.3 -65.602331 2 2
iter: 16 01:43:01 -3.4 -65.602600 2 4
iter: 17 01:43:32 -3.6 -65.603152 2 11
iter: 18 01:43:56 -3.2 -65.603071 2 2
iter: 19 01:44:29 -3.2 -65.602632 2 13
iter: 20 01:44:54 -3.3 -65.603759 2 3
iter: 21 01:45:26 -3.4 -65.602817 2 11
iter: 22 01:45:49 -3.3 -65.602362 2 2
iter: 23 01:46:14 -3.5 -65.602456 2 3
iter: 24 01:46:43 -3.8 -65.602433 2 8
iter: 25 01:47:06 -3.5 -65.602643 2 2
iter: 26 01:47:31 -3.6 -65.602453 2 3
iter: 27 01:47:56 -4.2 -65.602319 2 3
iter: 28 01:48:18 -4.0 -65.602231 2 1
iter: 29 01:48:42 -4.0 -65.601920 2 2
iter: 30 01:49:06 -4.4 -65.601997 2 2
iter: 31 01:49:29 -4.0 -65.602137 2 1
iter: 32 01:49:51 -4.0 -65.602214 2 1
iter: 33 01:50:15 -4.3 -65.602293 1 2
iter: 34 01:50:38 -4.2 -65.602196 2 1
iter: 35 01:51:01 -4.2 -65.601951 2 1
iter: 36 01:51:24 -4.7 -65.602009 1 1
iter: 37 01:51:46 -4.4 -65.602179 1 1
iter: 38 01:52:09 -4.3 -65.602201 2 1
iter: 39 01:52:32 -4.3 -65.602198 1 1
iter: 40 01:52:55 -4.7 -65.602267 1 1
iter: 41 01:53:18 -5.1 -65.602320 2 1
------------------------------------
Converged After 41 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +310.182270
Potential: -298.085970
External: +0.000000
XC: -79.658510
Entropy (-ST): -0.778786
Local: +2.349284
-------------------------
Free Energy: -65.991713
Zero Kelvin: -65.602320
Fermi Level: -4.79362
Dipole Moment: [-14.47001875 3.87722984 -0.05336823]
Forces in eV/Ang:
0 Pt 0.84998 -0.22775 3.83823
1 Pt -0.22775 0.84998 3.83823
2 Pt -0.62223 -0.62223 3.83823
3 Cr 0.00000 0.00000 9.58741
4 Pt -11.49135 -11.49135 -4.77533
5 Pt -4.20613 15.69748 -4.77533
6 Cr -0.00000 -0.00000 -8.15133
7 Pt 15.69748 -4.20613 -4.77533
8 Pt -0.52920 -0.52920 2.47283
9 Pt -0.19370 0.72290 2.47283
10 Cr -0.00000 -0.00000 -2.58974
11 Pt -0.37853 0.10143 -0.96154
12 Pt 0.10143 -0.37853 -0.96154
13 Pt 0.27711 0.27711 -0.96154
14 Pt 0.72290 -0.19370 2.47283
15 Cr -0.00000 -0.00000 -0.54515
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0879 -2.7509 13.8778
9 Pt 5.7817 -0.1615 13.8778
10 Cr 3.0911 -0.8283 13.1865
11 Pt 1.5719 -0.4212 16.4709
12 Pt 3.4982 -2.3475 16.4709
13 Pt 4.2033 0.2839 16.4709
14 Pt 7.6773 -2.0571 13.8778
15 Cr 6.1823 -1.6565 16.5002
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 01:55:10 -64.921984 3 32
iter: 2 01:56:21 -2.2 -67.106022 3 56
iter: 3 01:57:28 -1.6 -64.899830 3 52
iter: 4 01:58:00 -2.3 -64.858871 3 11
iter: 5 01:58:35 -2.4 -64.839318 3 15
iter: 6 01:59:14 -2.7 -64.841159 2 19
iter: 7 01:59:41 -2.7 -64.836263 3 5
iter: 8 02:00:08 -2.8 -64.832816 2 6
iter: 9 02:00:33 -3.0 -64.830086 2 4
iter: 10 02:01:03 -3.2 -64.828954 2 8
iter: 11 02:01:28 -3.1 -64.830331 2 4
iter: 12 02:01:59 -3.2 -64.828606 2 10
iter: 13 02:02:25 -3.2 -64.828054 2 4
iter: 14 02:02:52 -3.5 -64.828011 2 6
iter: 15 02:03:17 -3.3 -64.828423 2 3
iter: 16 02:03:48 -3.6 -64.828560 2 10
iter: 17 02:04:14 -3.2 -64.828099 2 4
iter: 18 02:04:43 -3.5 -64.828427 2 8
iter: 19 02:05:08 -3.4 -64.828820 2 3
iter: 20 02:05:36 -3.8 -64.828421 2 7
iter: 21 02:06:00 -3.4 -64.828386 2 2
iter: 22 02:06:26 -3.5 -64.828329 1 4
iter: 23 02:06:50 -4.1 -64.828180 2 3
iter: 24 02:07:13 -4.0 -64.828556 2 1
iter: 25 02:07:38 -4.0 -64.828012 2 3
iter: 26 02:08:01 -3.9 -64.827851 2 1
iter: 27 02:08:24 -3.9 -64.827821 2 1
iter: 28 02:08:48 -4.0 -64.827814 2 2
iter: 29 02:09:11 -4.6 -64.828334 2 1
iter: 30 02:09:34 -4.5 -64.828224 2 1
iter: 31 02:09:57 -4.5 -64.828238 1 1
iter: 32 02:10:20 -4.7 -64.828071 2 1
iter: 33 02:10:43 -4.9 -64.827773 2 1
iter: 34 02:11:06 -4.9 -64.827871 2 1
iter: 35 02:11:29 -4.9 -64.827911 2 1
iter: 36 02:11:52 -5.1 -64.828059 1 1
------------------------------------
Converged After 36 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +321.733564
Potential: -307.786758
External: +0.000000
XC: -80.773782
Entropy (-ST): -0.774068
Local: +2.385951
-------------------------
Free Energy: -65.215093
Zero Kelvin: -64.828059
Fermi Level: -4.79616
Dipole Moment: [-14.48975802 3.88251896 -0.05254994]
Forces in eV/Ang:
0 Pt 0.86665 -0.23222 3.88527
1 Pt -0.23222 0.86665 3.88527
2 Pt -0.63443 -0.63443 3.88527
3 Cr 0.00000 0.00000 9.62275
4 Pt -12.24523 -12.24523 -5.06844
5 Pt -4.48206 16.72729 -5.06844
6 Cr -0.00000 -0.00000 -8.13390
7 Pt 16.72729 -4.48206 -5.06844
8 Pt -0.51761 -0.51761 2.48483
9 Pt -0.18946 0.70706 2.48483
10 Cr 0.00000 -0.00000 -2.02332
11 Pt -0.37101 0.09941 -0.93378
12 Pt 0.09941 -0.37101 -0.93378
13 Pt 0.27160 0.27160 -0.93378
14 Pt 0.70706 -0.18946 2.48483
15 Cr -0.00000 -0.00000 -0.53864
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0876 -2.7512 13.8824
9 Pt 5.7816 -0.1612 13.8824
10 Cr 3.0911 -0.8283 13.1465
11 Pt 1.5719 -0.4212 16.4599
12 Pt 3.4982 -2.3475 16.4599
13 Pt 4.2033 0.2839 16.4599
14 Pt 7.6776 -2.0572 13.8824
15 Cr 6.1823 -1.6565 16.4896
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 02:13:44 -64.195896 3 32
iter: 2 02:14:56 -2.2 -66.695175 3 57
iter: 3 02:16:04 -1.5 -64.166286 3 53
iter: 4 02:16:35 -2.3 -64.126359 3 10
iter: 5 02:17:06 -2.4 -64.107838 3 10
iter: 6 02:17:45 -2.7 -64.110200 2 20
iter: 7 02:18:11 -2.7 -64.105116 3 5
iter: 8 02:18:39 -2.8 -64.101292 3 6
iter: 9 02:19:06 -3.0 -64.099214 2 6
iter: 10 02:19:32 -3.1 -64.096548 2 5
iter: 11 02:19:58 -3.1 -64.098786 2 4
iter: 12 02:20:24 -3.2 -64.096064 2 4
iter: 13 02:20:49 -3.4 -64.095445 2 4
iter: 14 02:21:13 -3.3 -64.095933 2 2
iter: 15 02:21:44 -3.5 -64.097069 2 10
iter: 16 02:22:09 -3.2 -64.097072 2 3
iter: 17 02:22:34 -3.4 -64.095363 2 4
iter: 18 02:23:02 -3.7 -64.096581 2 6
iter: 19 02:23:25 -3.5 -64.096687 2 2
iter: 20 02:23:52 -3.8 -64.096549 2 5
iter: 21 02:24:16 -3.6 -64.096310 2 2
iter: 22 02:24:40 -3.7 -64.096093 2 2
iter: 23 02:25:06 -4.0 -64.096612 2 5
iter: 24 02:25:29 -3.7 -64.096436 2 1
iter: 25 02:25:55 -3.7 -64.096251 2 5
iter: 26 02:26:19 -3.8 -64.096331 2 2
iter: 27 02:26:43 -3.7 -64.096081 2 2
iter: 28 02:27:07 -4.0 -64.096193 2 2
iter: 29 02:27:30 -4.4 -64.096801 1 1
iter: 30 02:27:53 -4.4 -64.096174 2 1
iter: 31 02:28:16 -4.3 -64.096484 2 1
iter: 32 02:28:39 -4.8 -64.096478 2 1
iter: 33 02:29:02 -4.7 -64.096081 2 1
iter: 34 02:29:25 -4.7 -64.096033 1 1
iter: 35 02:29:48 -4.9 -64.096416 2 1
iter: 36 02:30:11 -5.0 -64.096156 2 1
iter: 37 02:30:34 -5.0 -64.096210 2 1
iter: 38 02:30:57 -4.8 -64.096318 2 1
iter: 39 02:31:20 -5.1 -64.096284 1 1
------------------------------------
Converged After 39 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +332.196078
Potential: -316.497117
External: +0.000000
XC: -81.831071
Entropy (-ST): -0.770822
Local: +2.421237
-------------------------
Free Energy: -64.481695
Zero Kelvin: -64.096284
Fermi Level: -4.79973
Dipole Moment: [-14.50644402 3.88698996 -0.05153593]
Forces in eV/Ang:
0 Pt 0.87422 -0.23425 3.92392
1 Pt -0.23425 0.87422 3.92392
2 Pt -0.63997 -0.63997 3.92392
3 Cr 0.00000 0.00000 9.63867
4 Pt -13.03961 -13.03961 -5.38186
5 Pt -4.77283 17.81243 -5.38186
6 Cr -0.00000 -0.00000 -8.08786
7 Pt 17.81243 -4.77283 -5.38186
8 Pt -0.49370 -0.49370 2.45934
9 Pt -0.18071 0.67441 2.45934
10 Cr 0.00000 0.00000 -1.27397
11 Pt -0.35632 0.09548 -0.89874
12 Pt 0.09548 -0.35632 -0.89874
13 Pt 0.26084 0.26084 -0.89874
14 Pt 0.67441 -0.18071 2.45934
15 Cr -0.00000 -0.00000 -0.53110
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0873 -2.7515 13.8893
9 Pt 5.7815 -0.1608 13.8893
10 Cr 3.0911 -0.8283 13.1065
11 Pt 1.5718 -0.4212 16.4457
12 Pt 3.4982 -2.3476 16.4457
13 Pt 4.2034 0.2840 16.4457
14 Pt 7.6780 -2.0573 13.8893
15 Cr 6.1823 -1.6565 16.4758
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 02:33:11 -63.542358 3 31
iter: 2 02:34:22 -2.2 -65.954588 3 56
iter: 3 02:35:31 -1.5 -63.504530 3 53
iter: 4 02:36:01 -2.3 -63.476222 3 9
iter: 5 02:36:33 -2.4 -63.461183 3 12
iter: 6 02:37:12 -2.7 -63.464165 2 19
iter: 7 02:37:39 -2.7 -63.458865 3 6
iter: 8 02:38:07 -2.8 -63.454881 3 6
iter: 9 02:38:33 -3.0 -63.453663 2 5
iter: 10 02:38:59 -3.1 -63.450178 2 4
iter: 11 02:39:25 -3.1 -63.452056 2 5
iter: 12 02:39:50 -3.2 -63.449043 2 3
iter: 13 02:40:15 -3.4 -63.448877 2 4
iter: 14 02:40:39 -3.4 -63.450014 2 2
iter: 15 02:41:08 -3.6 -63.450057 2 7
iter: 16 02:41:31 -3.3 -63.449362 2 2
iter: 17 02:41:59 -3.4 -63.449538 2 6
iter: 18 02:42:23 -3.5 -63.450490 2 2
iter: 19 02:42:47 -3.6 -63.450253 2 3
iter: 20 02:43:12 -3.9 -63.450300 2 3
iter: 21 02:43:36 -3.6 -63.450027 2 2
iter: 22 02:44:03 -3.7 -63.450116 2 6
iter: 23 02:44:27 -3.6 -63.450336 2 2
iter: 24 02:44:52 -3.8 -63.449988 2 3
iter: 25 02:45:16 -4.2 -63.449882 2 2
iter: 26 02:45:40 -4.3 -63.449881 2 2
iter: 27 02:46:03 -4.3 -63.450136 2 1
iter: 28 02:46:26 -4.2 -63.450381 2 1
iter: 29 02:46:49 -4.3 -63.450012 2 2
iter: 30 02:47:12 -4.3 -63.449801 2 1
iter: 31 02:47:35 -4.3 -63.449793 2 1
iter: 32 02:47:58 -4.3 -63.449808 2 1
iter: 33 02:48:21 -4.3 -63.449690 2 1
iter: 34 02:48:44 -4.2 -63.449603 1 1
iter: 35 02:49:07 -4.3 -63.449590 1 1
iter: 36 02:49:30 -4.4 -63.449757 2 1
iter: 37 02:49:53 -4.4 -63.449831 2 1
iter: 38 02:50:16 -4.6 -63.449649 2 1
iter: 39 02:50:39 -4.9 -63.449509 1 1
iter: 40 02:51:02 -4.9 -63.449785 1 1
iter: 41 02:51:25 -5.0 -63.449737 2 1
iter: 42 02:51:48 -5.2 -63.449625 2 1
------------------------------------
Converged After 42 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +340.826948
Potential: -323.565658
External: +0.000000
XC: -82.788877
Entropy (-ST): -0.768786
Local: +2.462355
-------------------------
Free Energy: -63.834018
Zero Kelvin: -63.449625
Fermi Level: -4.80355
Dipole Moment: [-14.51945998 3.89047758 -0.0487889 ]
Forces in eV/Ang:
0 Pt 0.87243 -0.23377 3.95026
1 Pt -0.23377 0.87243 3.95026
2 Pt -0.63867 -0.63867 3.95026
3 Cr 0.00000 0.00000 9.63382
4 Pt -13.90013 -13.90013 -5.69125
5 Pt -5.08780 18.98793 -5.69125
6 Cr -0.00000 -0.00000 -7.99636
7 Pt 18.98793 -5.08780 -5.69125
8 Pt -0.45614 -0.45614 2.37765
9 Pt -0.16696 0.62310 2.37765
10 Cr 0.00000 -0.00000 -0.40309
11 Pt -0.34208 0.09166 -0.84794
12 Pt 0.09166 -0.34208 -0.84794
13 Pt 0.25042 0.25042 -0.84794
14 Pt 0.62310 -0.16696 2.37765
15 Cr -0.00000 -0.00000 -0.51342
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0867 -2.7521 13.8997
9 Pt 5.7813 -0.1600 13.8997
10 Cr 3.0911 -0.8283 13.0665
11 Pt 1.5716 -0.4211 16.4263
12 Pt 3.4983 -2.3478 16.4263
13 Pt 4.2035 0.2841 16.4263
14 Pt 7.6788 -2.0575 13.8997
15 Cr 6.1823 -1.6565 16.4569
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 02:53:37 -63.020361 3 28
iter: 2 02:54:46 -2.3 -64.603933 2 53
iter: 3 02:55:52 -1.6 -62.980928 3 50
iter: 4 02:56:27 -2.4 -62.967671 3 15
iter: 5 02:57:05 -2.6 -62.964417 3 18
iter: 6 02:57:39 -2.7 -62.963384 2 13
iter: 7 02:58:08 -2.7 -62.958567 2 8
iter: 8 02:58:38 -2.9 -62.955245 3 8
iter: 9 02:59:03 -3.0 -62.954578 2 3
iter: 10 02:59:28 -3.1 -62.952232 2 3
iter: 11 02:59:56 -3.2 -62.952779 2 7
iter: 12 03:00:21 -3.2 -62.949936 2 3
iter: 13 03:00:48 -3.4 -62.949990 2 5
iter: 14 03:01:15 -3.3 -62.950653 2 6
iter: 15 03:01:39 -3.4 -62.949951 2 2
iter: 16 03:02:04 -3.5 -62.949657 2 3
iter: 17 03:02:33 -3.7 -62.951184 2 7
iter: 18 03:02:58 -3.3 -62.950911 2 4
iter: 19 03:03:23 -3.9 -62.950508 2 3
iter: 20 03:03:46 -4.0 -62.950631 2 1
iter: 21 03:04:10 -4.0 -62.950895 2 1
iter: 22 03:04:34 -4.1 -62.950996 2 2
iter: 23 03:04:57 -4.1 -62.951226 2 1
iter: 24 03:05:20 -4.1 -62.950944 2 1
iter: 25 03:05:44 -4.3 -62.950311 2 2
iter: 26 03:06:08 -4.0 -62.951448 2 2
iter: 27 03:06:32 -3.8 -62.950925 2 2
iter: 28 03:06:55 -4.0 -62.950943 2 1
iter: 29 03:07:18 -4.1 -62.950623 2 1
iter: 30 03:07:41 -3.9 -62.950712 2 1
iter: 31 03:08:05 -3.8 -62.950338 2 2
iter: 32 03:08:29 -3.9 -62.950217 1 1
iter: 33 03:08:52 -3.9 -62.950347 2 1
iter: 34 03:09:15 -3.9 -62.950320 2 1
iter: 35 03:09:38 -3.9 -62.949721 2 1
iter: 36 03:10:03 -3.9 -62.949948 2 3
iter: 37 03:10:26 -4.2 -62.949678 1 1
iter: 38 03:10:49 -4.0 -62.949955 2 1
iter: 39 03:11:13 -3.9 -62.951727 2 2
iter: 40 03:11:36 -4.0 -62.951222 2 1
iter: 41 03:12:00 -4.0 -62.950787 2 1
iter: 42 03:12:24 -4.2 -62.950634 2 2
iter: 43 03:12:47 -4.4 -62.950690 2 1
iter: 44 03:13:10 -4.1 -62.950495 2 1
iter: 45 03:13:33 -4.2 -62.950966 2 1
iter: 46 03:13:56 -4.1 -62.950544 2 1
iter: 47 03:14:19 -4.1 -62.951219 2 1
iter: 48 03:14:42 -3.9 -62.951654 2 1
iter: 49 03:15:06 -3.9 -62.950110 2 2
iter: 50 03:15:30 -4.5 -62.949485 2 1
iter: 51 03:15:53 -4.7 -62.949960 2 1
iter: 52 03:16:16 -4.8 -62.950608 2 1
iter: 53 03:16:39 -4.9 -62.950309 2 1
iter: 54 03:17:02 -4.7 -62.950299 2 1
iter: 55 03:17:25 -4.5 -62.950000 1 1
iter: 56 03:17:48 -4.9 -62.950437 1 1
iter: 57 03:18:12 -4.7 -62.950677 2 1
iter: 58 03:18:35 -4.6 -62.949779 2 1
iter: 59 03:18:58 -4.8 -62.950211 1 1
iter: 60 03:19:21 -4.6 -62.950406 1 1
iter: 61 03:19:44 -4.6 -62.950641 2 1
iter: 62 03:20:07 -4.6 -62.950526 2 1
iter: 63 03:20:30 -4.5 -62.950465 2 1
iter: 64 03:20:54 -4.3 -62.950647 2 1
iter: 65 03:21:17 -4.3 -62.950840 2 1
iter: 66 03:21:40 -4.4 -62.950410 2 1
iter: 67 03:22:03 -4.5 -62.950295 2 1
iter: 68 03:22:26 -4.3 -62.950015 2 1
iter: 69 03:22:49 -4.7 -62.949890 1 1
iter: 70 03:23:12 -4.8 -62.950892 1 1
iter: 71 03:23:36 -4.6 -62.950809 2 1
iter: 72 03:23:59 -4.9 -62.949946 2 1
iter: 73 03:24:22 -4.7 -62.950134 1 1
iter: 74 03:24:45 -4.5 -62.950279 1 1
iter: 75 03:25:08 -4.7 -62.950279 1 1
iter: 76 03:25:31 -4.6 -62.949706 1 1
iter: 77 03:25:54 -4.4 -62.950074 2 1
iter: 78 03:26:17 -4.3 -62.950055 1 1
iter: 79 03:26:41 -4.3 -62.950435 1 1
iter: 80 03:27:04 -4.4 -62.950175 1 1
iter: 81 03:27:27 -4.4 -62.951246 1 1
iter: 82 03:27:50 -4.9 -62.950588 2 1
iter: 83 03:28:13 -5.4 -62.949517 2 1
------------------------------------
Converged After 83 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +346.616508
Potential: -328.100098
External: +0.000000
XC: -83.589774
Entropy (-ST): -0.767710
Local: +2.507702
-------------------------
Free Energy: -63.333372
Zero Kelvin: -62.949517
Fermi Level: -4.80843
Dipole Moment: [-14.53174685 3.89376983 -0.04436966]
Forces in eV/Ang:
0 Pt 0.86003 -0.23044 3.96313
1 Pt -0.23044 0.86003 3.96313
2 Pt -0.62958 -0.62958 3.96313
3 Cr 0.00000 0.00000 9.61214
4 Pt -14.81955 -14.81955 -5.97618
5 Pt -5.42433 20.24388 -5.97618
6 Cr -0.00000 -0.00000 -7.84009
7 Pt 20.24388 -5.42433 -5.97618
8 Pt -0.39664 -0.39664 2.20133
9 Pt -0.14518 0.54182 2.20133
10 Cr 0.00000 0.00000 0.57023
11 Pt -0.32901 0.08816 -0.77793
12 Pt 0.08816 -0.32901 -0.77793
13 Pt 0.24085 0.24085 -0.77793
14 Pt 0.54182 -0.14518 2.20133
15 Cr -0.00000 -0.00000 -0.47688
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0859 -2.7529 13.9166
9 Pt 5.7810 -0.1589 13.9166
10 Cr 3.0911 -0.8283 13.0265
11 Pt 1.5707 -0.4209 16.3971
12 Pt 3.4985 -2.3487 16.3971
13 Pt 4.2042 0.2848 16.3971
14 Pt 7.6799 -2.0578 13.9166
15 Cr 6.1823 -1.6565 16.4287
Pt
Pt Cr
Pt
Pt
Cr Pt Pt
Cr Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 03:29:58 -62.786776 3 23
iter: 2 03:31:03 -2.3 -63.632648 3 49
iter: 3 03:32:07 -1.8 -62.793101 3 48
iter: 4 03:32:50 -2.2 -62.742970 2 23
iter: 5 03:33:34 -2.5 -62.736709 3 26
iter: 6 03:34:08 -2.6 -62.728837 3 13
iter: 7 03:34:37 -2.9 -62.728252 2 8
iter: 8 03:35:03 -2.9 -62.727430 2 4
iter: 9 03:35:35 -3.0 -62.729468 2 12
iter: 10 03:36:09 -2.9 -62.723737 3 13
iter: 11 03:36:39 -3.1 -62.721882 2 9
iter: 12 03:37:05 -3.2 -62.721266 2 5
iter: 13 03:37:29 -3.4 -62.721080 2 2
iter: 14 03:37:58 -3.4 -62.720172 2 8
iter: 15 03:38:23 -3.5 -62.720520 2 3
iter: 16 03:38:48 -3.8 -62.720977 2 3
iter: 17 03:39:12 -3.8 -62.721074 2 2
iter: 18 03:39:36 -4.0 -62.721809 2 2
iter: 19 03:40:00 -3.9 -62.722097 2 2
iter: 20 03:40:23 -3.9 -62.721693 2 1
iter: 21 03:40:47 -4.0 -62.721848 2 2
iter: 22 03:41:11 -4.0 -62.722495 2 2
iter: 23 03:41:37 -4.2 -62.722697 2 4
iter: 24 03:42:01 -3.6 -62.721829 2 3
iter: 25 03:42:25 -4.1 -62.721700 2 1
iter: 26 03:42:48 -4.3 -62.721227 2 2
iter: 27 03:43:11 -4.1 -62.721389 2 1
iter: 28 03:43:35 -4.1 -62.721433 2 1
iter: 29 03:43:58 -4.3 -62.721341 2 1
iter: 30 03:44:21 -4.5 -62.721138 2 1
iter: 31 03:44:44 -4.8 -62.721209 2 1
iter: 32 03:45:07 -4.5 -62.721250 2 1
iter: 33 03:45:30 -4.7 -62.721221 2 1
iter: 34 03:45:53 -4.8 -62.721236 2 1
iter: 35 03:46:16 -4.9 -62.721140 2 1
iter: 36 03:46:39 -5.0 -62.720950 2 1
iter: 37 03:47:02 -4.8 -62.720882 2 1
iter: 38 03:47:25 -5.0 -62.720990 2 1
------------------------------------
Converged After 38 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +347.714409
Potential: -328.472823
External: +0.000000
XC: -84.135819
Entropy (-ST): -0.767669
Local: +2.557077
-------------------------
Free Energy: -63.104825
Zero Kelvin: -62.720990
Fermi Level: -4.81213
Dipole Moment: [-14.55128853 3.89900601 -0.03735809]
Forces in eV/Ang:
0 Pt 0.83743 -0.22439 3.96145
1 Pt -0.22439 0.83743 3.96145
2 Pt -0.61304 -0.61304 3.96145
3 Cr 0.00000 0.00000 9.57764
4 Pt -15.79293 -15.79293 -6.20740
5 Pt -5.78061 21.57355 -6.20740
6 Cr -0.00000 -0.00000 -7.57750
7 Pt 21.57355 -5.78061 -6.20740
8 Pt -0.29965 -0.29965 1.85194
9 Pt -0.10968 0.40933 1.85194
10 Cr 0.00000 0.00000 1.61402
11 Pt -0.28652 0.07677 -0.66703
12 Pt 0.07677 -0.28652 -0.66703
13 Pt 0.20975 0.20975 -0.66703
14 Pt 0.40933 -0.10968 1.85194
15 Cr -0.00000 -0.00000 -0.39477
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0850 -2.7538 13.9409
9 Pt 5.7807 -0.1577 13.9409
10 Cr 3.0911 -0.8283 12.9980
11 Pt 1.5690 -0.4204 16.3571
12 Pt 3.4990 -2.3504 16.3571
13 Pt 4.2054 0.2860 16.3571
14 Pt 7.6811 -2.0581 13.9409
15 Cr 6.1823 -1.6565 16.3912
Pt
Pt Cr
Pt
Pt
Cr Cr Pt Pt
Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 03:49:24 -63.283961 2 39
iter: 2 03:50:41 -2.0 -69.361690 3 63
iter: 3 03:51:57 -1.4 -63.082823 3 61
iter: 4 03:52:38 -2.5 -63.088549 2 21
iter: 5 03:53:05 -2.5 -63.071023 3 6
iter: 6 03:53:40 -2.7 -63.072559 3 14
iter: 7 03:54:09 -2.7 -63.072671 2 8
iter: 8 03:54:43 -2.8 -63.067588 3 14
iter: 9 03:55:10 -3.0 -63.067187 2 5
iter: 10 03:55:36 -3.1 -63.064421 2 5
iter: 11 03:56:01 -3.2 -63.062600 2 3
iter: 12 03:56:30 -3.3 -63.060700 2 8
iter: 13 03:56:57 -3.4 -63.063362 2 5
iter: 14 03:57:21 -3.3 -63.061124 2 3
iter: 15 03:57:46 -3.6 -63.060962 2 3
iter: 16 03:58:10 -3.7 -63.061383 2 2
iter: 17 03:58:34 -3.7 -63.062340 2 2
iter: 18 03:58:58 -3.8 -63.063185 2 2
iter: 19 03:59:22 -3.9 -63.065196 2 2
iter: 20 03:59:46 -4.0 -63.065117 2 2
iter: 21 04:00:10 -4.2 -63.064276 2 2
iter: 22 04:00:33 -4.4 -63.063271 2 1
iter: 23 04:00:56 -4.5 -63.062248 2 1
iter: 24 04:01:20 -4.5 -63.062054 2 1
iter: 25 04:01:43 -4.5 -63.062990 2 1
iter: 26 04:02:07 -4.6 -63.062492 2 1
iter: 27 04:02:30 -4.7 -63.062112 2 1
iter: 28 04:02:53 -4.8 -63.062079 2 1
iter: 29 04:03:16 -4.8 -63.062712 2 1
iter: 30 04:03:39 -4.9 -63.062539 2 1
iter: 31 04:04:02 -4.8 -63.061943 2 1
iter: 32 04:04:25 -5.1 -63.061577 2 1
------------------------------------
Converged After 32 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +340.623692
Potential: -321.785653
External: +0.000000
XC: -84.110915
Entropy (-ST): -0.768748
Local: +2.595673
-------------------------
Free Energy: -63.445951
Zero Kelvin: -63.061577
Fermi Level: -4.80871
Dipole Moment: [-14.5804434 3.90681804 -0.02886992]
Forces in eV/Ang:
0 Pt 0.81548 -0.21851 3.95782
1 Pt -0.21851 0.81548 3.95782
2 Pt -0.59697 -0.59697 3.95782
3 Cr 0.00000 0.00000 9.55954
4 Pt -16.48321 -16.48321 -6.29353
5 Pt -6.03327 22.51649 -6.29353
6 Cr -0.00000 -0.00000 -7.20389
7 Pt 22.51649 -6.03327 -6.29353
8 Pt -0.16131 -0.16131 1.28706
9 Pt -0.05904 0.22035 1.28706
10 Cr -0.00000 -0.00000 2.46896
11 Pt -0.19024 0.05097 -0.46692
12 Pt 0.05097 -0.19024 -0.46692
13 Pt 0.13927 0.13927 -0.46692
14 Pt 0.22035 -0.05904 1.28706
15 Cr -0.00000 -0.00000 -0.26926
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0844 -2.7544 13.9666
9 Pt 5.7804 -0.1568 13.9666
10 Cr 3.0911 -0.8283 12.9992
11 Pt 1.5672 -0.4199 16.3172
12 Pt 3.4995 -2.3522 16.3172
13 Pt 4.2067 0.2873 16.3172
14 Pt 7.6820 -2.0584 13.9666
15 Cr 6.1823 -1.6565 16.3546
Pt
Pt Cr
Pt
Pt
Cr Cr Pt Pt
Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 04:06:34 -65.061625 2 49
iter: 2 04:07:59 -1.7 -84.533419 6 72
iter: 3 04:09:25 -1.2 -64.544863 5 73
iter: 4 04:09:58 -2.0 -64.265334 2 12
iter: 5 04:10:43 -2.2 -64.183031 3 26
iter: 6 04:11:14 -2.6 -64.184543 2 10
iter: 7 04:11:40 -2.7 -64.179379 2 4
iter: 8 04:12:14 -2.8 -64.179146 3 13
iter: 9 04:12:50 -3.0 -64.175911 3 16
iter: 10 04:13:21 -3.1 -64.175479 2 10
iter: 11 04:13:47 -3.1 -64.174873 2 4
iter: 12 04:14:12 -3.2 -64.173569 2 3
iter: 13 04:14:37 -3.2 -64.174466 2 3
iter: 14 04:15:03 -3.3 -64.170494 2 5
iter: 15 04:15:34 -3.3 -64.171998 2 10
iter: 16 04:15:59 -3.3 -64.169829 2 3
iter: 17 04:16:24 -3.5 -64.170147 2 3
iter: 18 04:16:48 -3.7 -64.171577 2 2
iter: 19 04:17:12 -3.8 -64.172937 2 2
iter: 20 04:17:37 -3.9 -64.174601 2 2
iter: 21 04:18:01 -4.0 -64.174626 2 2
iter: 22 04:18:25 -4.0 -64.171924 2 2
iter: 23 04:18:49 -4.0 -64.173127 2 2
iter: 24 04:19:13 -4.1 -64.173546 2 2
iter: 25 04:19:36 -4.3 -64.172764 2 1
iter: 26 04:19:59 -4.4 -64.171747 2 1
iter: 27 04:20:23 -4.7 -64.171619 2 1
iter: 28 04:20:46 -4.7 -64.171723 2 1
iter: 29 04:21:09 -4.6 -64.172297 2 1
iter: 30 04:21:32 -4.8 -64.172136 1 1
iter: 31 04:21:55 -4.8 -64.172255 2 1
iter: 32 04:22:19 -4.7 -64.172014 2 1
iter: 33 04:22:42 -4.7 -64.171525 2 1
iter: 34 04:23:05 -4.7 -64.171836 2 1
iter: 35 04:23:28 -4.6 -64.171821 2 1
iter: 36 04:23:51 -4.4 -64.171787 2 1
iter: 37 04:24:15 -4.4 -64.171706 2 1
iter: 38 04:24:38 -4.3 -64.171437 2 1
iter: 39 04:25:01 -4.2 -64.171639 2 1
iter: 40 04:25:24 -4.2 -64.171893 2 1
iter: 41 04:25:47 -4.3 -64.171758 2 1
iter: 42 04:26:11 -4.4 -64.172589 2 1
iter: 43 04:26:34 -4.7 -64.171970 2 1
iter: 44 04:26:57 -4.7 -64.171655 2 1
iter: 45 04:27:20 -4.4 -64.171800 2 1
iter: 46 04:27:43 -4.1 -64.172924 2 1
iter: 47 04:28:07 -4.5 -64.171705 2 1
iter: 48 04:28:30 -4.6 -64.171887 2 1
iter: 49 04:28:53 -5.0 -64.171973 2 1
------------------------------------
Converged After 49 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +323.850319
Potential: -307.027234
External: +0.000000
XC: -83.203441
Entropy (-ST): -0.770381
Local: +2.593573
-------------------------
Free Energy: -64.557164
Zero Kelvin: -64.171973
Fermi Level: -4.80159
Dipole Moment: [-14.60894804 3.91445583 -0.02077192]
Forces in eV/Ang:
0 Pt 0.82105 -0.22000 3.96806
1 Pt -0.22000 0.82105 3.96806
2 Pt -0.60105 -0.60105 3.96806
3 Cr 0.00000 0.00000 9.59146
4 Pt -16.34709 -16.34709 -6.17174
5 Pt -5.98345 22.33054 -6.17174
6 Cr -0.00000 -0.00000 -6.82875
7 Pt 22.33054 -5.98345 -6.17174
8 Pt -0.02609 -0.02609 0.66401
9 Pt -0.00955 0.03564 0.66401
10 Cr 0.00000 0.00000 2.65780
11 Pt -0.07905 0.02118 -0.21947
12 Pt 0.02118 -0.07905 -0.21947
13 Pt 0.05787 0.05787 -0.21947
14 Pt 0.03564 -0.00955 0.66401
15 Cr -0.00000 -0.00000 -0.08800
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0841 -2.7547 13.9922
9 Pt 5.7803 -0.1564 13.9922
10 Cr 3.0911 -0.8283 13.0392
11 Pt 1.5654 -0.4194 16.2811
12 Pt 3.5000 -2.3540 16.2811
13 Pt 4.2081 0.2887 16.2811
14 Pt 7.6824 -2.0585 13.9922
15 Cr 6.1823 -1.6565 16.3234
Pt
Pt Cr
Pt
Pt
Cr Cr Pt Pt
Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 04:31:07 -68.274193 3 55
iter: 2 04:32:37 -1.5 -102.964968 9 78
iter: 3 04:34:20 -1.0 -68.231411 7 92
iter: 4 04:35:13 -1.6 -66.656147 2 35
iter: 5 04:36:01 -1.9 -66.355916 2 29
iter: 6 04:36:50 -2.2 -66.245989 3 30
iter: 7 04:37:29 -2.5 -66.235336 3 19
iter: 8 04:37:58 -2.7 -66.233995 3 8
iter: 9 04:38:38 -2.7 -66.226241 3 20
iter: 10 04:39:15 -2.8 -66.225745 3 17
iter: 11 04:39:42 -2.8 -66.222146 2 5
iter: 12 04:40:22 -2.9 -66.227144 2 21
iter: 13 04:41:00 -2.8 -66.220672 2 18
iter: 14 04:41:26 -3.0 -66.217872 2 4
iter: 15 04:41:57 -3.0 -66.218388 2 10
iter: 16 04:42:24 -3.4 -66.219214 2 5
iter: 17 04:42:50 -3.4 -66.216980 2 5
iter: 18 04:43:15 -3.5 -66.215975 2 3
iter: 19 04:43:40 -3.6 -66.216320 2 3
iter: 20 04:44:04 -3.6 -66.216822 2 2
iter: 21 04:44:28 -3.7 -66.217963 2 2
iter: 22 04:44:52 -3.7 -66.217565 2 2
iter: 23 04:45:16 -3.9 -66.217899 2 2
iter: 24 04:45:40 -3.9 -66.219091 2 2
iter: 25 04:46:03 -4.0 -66.219620 2 1
iter: 26 04:46:26 -4.0 -66.219251 2 1
iter: 27 04:46:49 -4.0 -66.219061 2 1
iter: 28 04:47:13 -4.0 -66.218183 2 2
iter: 29 04:47:36 -4.2 -66.217675 2 1
iter: 30 04:48:00 -4.3 -66.218658 2 2
iter: 31 04:48:23 -4.0 -66.218603 2 1
iter: 32 04:48:47 -4.1 -66.219087 1 1
iter: 33 04:49:10 -4.2 -66.218324 2 2
iter: 34 04:49:34 -4.4 -66.217969 2 1
iter: 35 04:49:58 -4.4 -66.219600 2 3
iter: 36 04:50:22 -3.8 -66.219547 2 1
iter: 37 04:50:46 -3.8 -66.218687 2 2
iter: 38 04:51:09 -3.9 -66.218372 2 1
iter: 39 04:51:32 -4.1 -66.218639 2 1
iter: 40 04:51:55 -4.3 -66.217981 2 1
iter: 41 04:52:19 -4.5 -66.218389 2 2
iter: 42 04:52:42 -4.4 -66.218465 1 1
iter: 43 04:53:05 -4.9 -66.218723 2 1
iter: 44 04:53:28 -4.5 -66.218698 2 1
iter: 45 04:53:51 -4.4 -66.219077 1 1
iter: 46 04:54:14 -4.2 -66.218703 2 1
iter: 47 04:54:37 -4.3 -66.218694 2 1
iter: 48 04:55:01 -4.4 -66.218564 2 1
iter: 49 04:55:24 -4.5 -66.218724 2 1
iter: 50 04:55:47 -4.5 -66.218660 2 1
iter: 51 04:56:10 -4.7 -66.218437 2 1
iter: 52 04:56:33 -5.3 -66.218367 2 1
------------------------------------
Converged After 52 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +295.098988
Potential: -282.321797
External: +0.000000
XC: -81.148838
Entropy (-ST): -0.773444
Local: +2.540001
-------------------------
Free Energy: -66.605089
Zero Kelvin: -66.218367
Fermi Level: -4.78810
Dipole Moment: [-14.63388224 3.92113693 -0.01710398]
Forces in eV/Ang:
0 Pt 0.85526 -0.22917 3.99165
1 Pt -0.22917 0.85526 3.99165
2 Pt -0.62609 -0.62609 3.99165
3 Cr 0.00000 0.00000 9.68386
4 Pt -15.15344 -15.15344 -5.74432
5 Pt -5.54655 20.69999 -5.74432
6 Cr -0.00000 -0.00000 -6.46482
7 Pt 20.69999 -5.54655 -5.74432
8 Pt 0.07951 0.07951 -0.05397
9 Pt 0.02910 -0.10861 -0.05397
10 Cr 0.00000 -0.00000 1.92497
11 Pt 0.06018 -0.01613 0.06437
12 Pt -0.01613 0.06018 0.06437
13 Pt -0.04406 -0.04406 0.06437
14 Pt -0.10861 0.02910 -0.05397
15 Cr 0.00000 0.00000 0.11344
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0842 -2.7546 13.9968
9 Pt 5.7804 -0.1566 13.9968
10 Cr 3.0911 -0.8283 13.0792
11 Pt 1.5654 -0.4195 16.2780
12 Pt 3.4999 -2.3540 16.2780
13 Pt 4.2080 0.2886 16.2780
14 Pt 7.6822 -2.0584 13.9968
15 Cr 6.1823 -1.6565 16.3226
Pt
Pt Cr
Pt
Pt
Cr Cr Pt Pt
Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 04:58:34 -67.744744 3 41
iter: 2 04:59:54 -1.9 -75.069438 3 65
iter: 3 05:01:10 -1.4 -67.542690 2 62
iter: 4 05:01:38 -2.3 -67.494490 2 6
iter: 5 05:02:16 -2.4 -67.480691 2 18
iter: 6 05:02:57 -2.6 -67.470562 2 21
iter: 7 05:03:25 -2.7 -67.472651 2 7
iter: 8 05:03:53 -2.8 -67.465504 2 6
iter: 9 05:04:21 -3.0 -67.464460 2 6
iter: 10 05:04:47 -3.1 -67.463147 2 4
iter: 11 05:05:12 -3.2 -67.465742 2 4
iter: 12 05:05:38 -3.2 -67.462835 2 3
iter: 13 05:06:02 -3.3 -67.462388 2 3
iter: 14 05:06:29 -3.3 -67.462545 2 5
iter: 15 05:06:54 -3.3 -67.461687 2 3
iter: 16 05:07:18 -3.5 -67.460196 2 2
iter: 17 05:07:42 -3.6 -67.460011 2 2
iter: 18 05:08:08 -3.6 -67.458975 2 3
iter: 19 05:08:32 -3.8 -67.459749 2 2
iter: 20 05:08:56 -3.9 -67.460213 2 2
iter: 21 05:09:20 -4.0 -67.460896 2 2
iter: 22 05:09:44 -4.0 -67.461102 1 2
iter: 23 05:10:07 -4.0 -67.461556 2 1
iter: 24 05:10:32 -4.2 -67.462309 2 2
iter: 25 05:10:56 -4.3 -67.462242 2 2
iter: 26 05:11:19 -4.2 -67.462197 2 1
iter: 27 05:11:42 -4.3 -67.461248 2 1
iter: 28 05:12:05 -4.5 -67.461251 1 1
iter: 29 05:12:29 -4.6 -67.461899 2 1
iter: 30 05:12:52 -4.7 -67.461748 2 1
iter: 31 05:13:15 -4.7 -67.461203 2 1
iter: 32 05:13:38 -4.8 -67.460530 2 1
iter: 33 05:14:02 -4.7 -67.461267 2 1
iter: 34 05:14:25 -4.8 -67.461306 2 1
iter: 35 05:14:48 -4.8 -67.461365 2 1
iter: 36 05:15:11 -4.8 -67.461652 1 1
iter: 37 05:15:35 -4.5 -67.461565 2 1
iter: 38 05:15:58 -4.4 -67.461362 2 1
iter: 39 05:16:21 -4.5 -67.461463 1 1
iter: 40 05:16:44 -4.4 -67.461530 2 1
iter: 41 05:17:08 -4.7 -67.461548 2 1
iter: 42 05:17:31 -5.0 -67.461642 1 1
------------------------------------
Converged After 42 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +276.994496
Potential: -266.959370
External: +0.000000
XC: -79.597825
Entropy (-ST): -0.776104
Local: +2.489109
-------------------------
Free Energy: -67.849694
Zero Kelvin: -67.461642
Fermi Level: -4.77865
Dipole Moment: [-14.62478829 3.91870021 -0.01653903]
Forces in eV/Ang:
0 Pt 0.87478 -0.23440 3.99257
1 Pt -0.23440 0.87478 3.99257
2 Pt -0.64038 -0.64038 3.99257
3 Cr 0.00000 0.00000 9.72865
4 Pt -14.11971 -14.11971 -5.34671
5 Pt -5.16817 19.28789 -5.34671
6 Cr -0.00000 -0.00000 -6.37710
7 Pt 19.28789 -5.16817 -5.34671
8 Pt 0.06946 0.06946 -0.22953
9 Pt 0.02543 -0.09489 -0.22953
10 Cr 0.00000 0.00000 0.99396
11 Pt 0.07249 -0.01942 0.09316
12 Pt -0.01942 0.07249 0.09316
13 Pt -0.05307 -0.05307 0.09316
14 Pt -0.09489 0.02543 -0.22953
15 Cr 0.00000 0.00000 0.14624
Positions:
0 Pt 1.5456 -0.4141 10.0000
1 Pt 3.5053 -2.3738 10.0000
2 Pt 4.2226 0.3032 10.0000
3 Cr 6.1823 -1.6565 10.0000
4 Pt 1.9597 -1.9597 12.2629
5 Pt 2.6770 0.7173 12.2629
6 Cr 0.0000 0.0000 12.2629
7 Pt 4.6367 -1.2424 12.2629
8 Pt 5.0844 -2.7544 13.9919
9 Pt 5.7804 -0.1569 13.9919
10 Cr 3.0911 -0.8283 13.1192
11 Pt 1.5663 -0.4197 16.2891
12 Pt 3.4997 -2.3531 16.2891
13 Pt 4.2074 0.2880 16.2891
14 Pt 7.6819 -2.0584 13.9919
15 Cr 6.1823 -1.6565 16.3361
Pt
Pt Cr
Pt
Pt
Cr Cr Pt Pt
Pt
Pt
Pt
Pt Cr
Pt
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 3.919400 -3.919400 0.000000 32 0.1500
2. axis: yes 5.354000 1.434600 0.000000 32 0.1500
3. axis: no 0.000000 0.000000 26.788600 180 0.1488
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Cr-setup:
name : Chromium
id : 37733c468317740078af542e7e6e50e7
Z : 24
valence: 6
core : 18
charge : 0.0
file : /home/camp/s072139/setups/Cr.RPBE.gz
cutoffs: 1.11(comp), 2.14(filt), 3.04(core), lmax=2
valence states:
energy radius
4s(1) -3.921 1.164
4p(0) -0.991 1.217
3d(5) -2.846 1.111
*s 23.291 1.164
*p 26.221 1.217
*d 24.365 1.111
LCAO basis set for Cr:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Cr.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=9.8906 Bohr: 4s-sz confined orbital
l=2, rc=6.6406 Bohr: 3d-sz confined orbital
l=0, rc=5.9219 Bohr: 4s-dz split-valence wave
l=2, rc=3.8906 Bohr: 3d-dz split-valence wave
l=1, rc=9.8906 Bohr: p-type Gaussian polarization
Using the RPBE 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 64*64*360 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Gauss-Seidel solver with 4 multi-grid levels
Stencil: 8*3+1=25 point O(h^6) finite-difference Laplacian
Reference Energy: -6119028.551325
Total number of cores used: 12
Parallelization over k-points: 12
Diagonalizer layout: Serial LAPACK
Symmetries present: 6
36 k-points: 6 x 6 x 1 Monkhorst-Pack grid
12 k-points in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 16
Number of Atomic Orbitals: 240
Number of Bands in Calculation: 86
Bands to Converge: Occupied States Only
Number of Valence Electrons: 144
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 05:19:26 -68.470946 3 34
iter: 2 05:20:39 -2.1 -71.571901 3 58
iter: 3 05:21:49 -1.5 -68.415368 3 54
iter: 4 05:22:31 -2.3 -68.379653 2 22
iter: 5 05:23:04 -2.5 -68.368441 2 13
iter: 6 05:23:44 -2.8 -68.363257 2 20
iter: 7 05:24:11 -2.8 -68.360114 2 5
iter: 8 05:24:46 -2.9 -68.362184 2 15
iter: 9 05:25:20 -2.8 -68.357941 2 14
iter: 10 05:25:46 -3.0 -68.359598 2 4
iter: 11 05:26:11 -3.0 -68.356393 2 3
iter: 12 05:26:40 -3.1 -68.356830 2 8
iter: 13 05:27:05 -3.4 -68.358535 2 3
iter: 14 05:27:29 -3.4 -68.355338 2 2
iter: 15 05:27:54 -3.4 -68.356548 2 3
iter: 16 05:28:19 -3.5 -68.356825 2 3
iter: 17 05:28:43 -3.6 -68.356297 2 2
iter: 18 05:29:08 -3.7 -68.355854 2 3
iter: 19 05:29:32 -3.7 -68.355875 2 2
iter: 20 05:29:57 -3.8 -68.356323 2 3
iter: 21 05:30:20 -3.9 -68.356148 1 1
iter: 22 05:30:44 -4.0 -68.356421 2 2
iter: 23 05:31:08 -4.2 -68.356273 2 2
iter: 24 05:31:31 -4.2 -68.356544 2 1
iter: 25 05:31:55 -4.3 -68.356460 2 1
iter: 26 05:32:18 -4.4 -68.356241 2 1
iter: 27 05:32:41 -4.6 -68.356445 2 1
iter: 28 05:33:04 -4.6 -68.356501 1 1
iter: 29 05:33:27 -4.7 -68.356478 2 1
iter: 30 05:33:51 -4.8 -68.356501 1 1
iter: 31 05:34:14 -4.8 -68.356690 1 1
iter: 32 05:34:37 -4.9 -68.356658 1 1
iter: 33 05:35:00 -5.0 -68.356565 2 1
------------------------------------
Converged After 33 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -6119028.551325)
-------------------------
Kinetic: +263.081119
Potential: -255.252333
External: +0.000000
XC: -78.237617
Entropy (-ST): -0.779280
Local: +2.441906
-------------------------
Free Energy: -68.746204
Zero Kelvin: -68.356565
Fermi Level: -4.77368
Dipole Moment: [-14.59613466 3.91102249 -0.01844342]
Forces in eV/Ang:
0 Pt 0.88393 -0.23685 3.97587
1 Pt -0.23685 0.88393 3.97587
2 Pt -0.64708 -0.64708 3.97587
3 Cr 0.00000 0.00000 9.74355
4 Pt -13.21627 -13.21627 -4.95965
5 Pt -4.83749 18.05377 -4.95965
6 Cr -0.00000 -0.00000 -6.40302
7 Pt 18.05377 -4.83749 -4.95965
8 Pt 0.00778 0.00778 -0.14909
9 Pt 0.00285 -0.01062 -0.14909
10 Cr -0.00000 -0.00000 0.00856
11 Pt 0.02868 -0.00768 -0.00159
12 Pt -0.00768 0.02868 -0.00159
13 Pt -0.02099 -0.02099 -0.00159
14 Pt -0.01062 0.00285 -0.14909
15 Cr 0.00000 0.00000 0.09811
Memory usage: 704.30 MB
============================================================
Timing: incl. excl.
============================================================
Initialization: 2469.745 83.019 0.1% |
Basic WFS set positions: 0.158 0.154 0.0% |
Redistribute: 0.003 0.003 0.0% |
Basis functions set positions: 14.355 14.355 0.0% |
Calculate density matrix: 0.514 0.514 0.0% |
Construct density: 322.640 322.640 0.5% |
Hamiltonian: 1822.751 8.573 0.0% |
Atomic: 119.422 0.300 0.0% |
XC Correction: 119.122 119.122 0.2% |
Communicate energies: 0.001 0.001 0.0% |
Hartree integrate/restrict: 3.748 3.748 0.0% |
Initialize Hamiltonian: 0.020 0.020 0.0% |
Poisson: 1584.646 1584.646 2.2% ||
XC 3D grid: 104.796 104.796 0.1% |
vbar: 1.546 1.546 0.0% |
Redistribute: 0.014 0.014 0.0% |
Symmetrize density: 9.734 9.734 0.0% |
TCI: Calculate S, T, P: 215.569 215.569 0.3% |
TCI: Evaluate splines: 0.991 0.991 0.0% |
LCAO forces: 2515.183 0.639 0.0% |
Atomic Hamiltonian force: 12.935 12.935 0.0% |
Initial: 1.169 0.001 0.0% |
Get density matrix: 1.168 1.168 0.0% |
Paw correction: 13.281 13.281 0.0% |
Potential: 2121.260 2121.260 3.0% ||
TCI derivative: 345.232 345.232 0.5% |
Wait for sum: 20.668 20.668 0.0% |
SCF-cycle: 65619.080 1354.175 1.9% ||
Density: 18052.691 0.194 0.0% |
Atomic density matrices: 27.658 27.658 0.0% |
Mix: 853.486 853.486 1.2% |
Multipole moments: 0.803 0.803 0.0% |
Normalize: 6.974 6.974 0.0% |
Pseudo density: 17163.576 281.729 0.4% |
Calculate density matrix: 29.112 29.112 0.0% |
Construct density: 16357.792 16357.792 23.1% |--------|
Symmetrize density: 494.944 494.944 0.7% |
Hamiltonian: 25472.884 409.383 0.6% |
Atomic: 5876.503 14.458 0.0% |
XC Correction: 5862.045 5862.045 8.3% |--|
Communicate energies: 0.030 0.030 0.0% |
Hartree integrate/restrict: 200.346 200.346 0.3% |
Poisson: 13730.467 13730.467 19.4% |-------|
XC 3D grid: 5179.334 5179.334 7.3% |--|
vbar: 76.821 76.821 0.1% |
LCAO eigensolver: 20739.330 3.030 0.0% |
Atomic Hamiltonian: 93.322 93.322 0.1% |
Calculate projections: 30.947 30.947 0.0% |
Distribute overlap matrix: 8.835 8.835 0.0% |
Orbital Layouts: 474.278 474.278 0.7% |
Potential matrix: 20007.291 20007.291 28.3% |----------|
Sum over cells: 121.627 121.627 0.2% |
Other: 75.074 75.074 0.1% |
============================================================
Total: 70679.082 100.0%
============================================================
date: Tue Jul 17 05:35:57 2012
-------------- next part --------------
A non-text attachment was scrubbed...
Name: create-system.py
Type: text/x-python
Size: 686 bytes
Desc: not available
Url : http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20120718/c7377c3b/attachment-0002.py
-------------- next part --------------
A non-text attachment was scrubbed...
Name: lcao-relax-structure.py
Type: text/x-python
Size: 1694 bytes
Desc: not available
Url : http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20120718/c7377c3b/attachment-0003.py
More information about the gpaw-users
mailing list