element(s):
['Cu', 'Pt']
AFLOW prototype label:
AB7_cF32_225_a_bd
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.8365']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Pt', 'Pt']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0. 0.25 0.25]]
spacegroup = 225
cell = [[7.8365, 0, 0], [0, 7.8365, 0], [0, 0, 7.8365]]
=========================================
Step Time Energy fmax
BFGS: 0 17:51:47 -742.971496 19.098271
BFGS: 1 17:51:48 -745.812081 18.773716
BFGS: 2 17:51:48 -748.602856 18.434064
BFGS: 3 17:51:48 -751.341523 18.078857
BFGS: 4 17:51:49 -754.025712 17.707623
BFGS: 5 17:51:50 -756.652984 17.319876
BFGS: 6 17:51:50 -759.220824 16.915117
BFGS: 7 17:51:51 -761.726643 16.492834
BFGS: 8 17:51:52 -764.167772 16.052498
BFGS: 9 17:51:52 -766.541463 15.593566
BFGS: 10 17:51:52 -768.844884 15.115479
BFGS: 11 17:51:53 -771.075120 14.617664
BFGS: 12 17:51:54 -773.229167 14.099529
BFGS: 13 17:51:54 -775.304246 13.566598
BFGS: 14 17:51:55 -777.297469 13.006052
BFGS: 15 17:51:56 -779.204952 12.423312
BFGS: 16 17:51:57 -781.023319 11.817715
BFGS: 17 17:51:57 -782.749090 11.188583
BFGS: 18 17:51:58 -784.378682 10.535214
BFGS: 19 17:51:59 -785.908407 9.856889
BFGS: 20 17:51:59 -787.360079 9.325366
BFGS: 21 17:51:59 -788.704580 8.596846
BFGS: 22 17:52:00 -789.937772 7.841109
BFGS: 23 17:52:00 -791.055512 7.057351
BFGS: 24 17:52:00 -792.053535 6.244741
BFGS: 25 17:52:01 -792.927449 5.402428
BFGS: 26 17:52:01 -793.672734 4.529533
BFGS: 27 17:52:02 -794.284735 3.625156
BFGS: 28 17:52:02 -794.758660 2.688366
BFGS: 29 17:52:03 -795.095635 1.765237
BFGS: 30 17:52:03 -795.285559 0.761273
BFGS: 31 17:52:03 -795.327711 0.023512
BFGS: 32 17:52:04 -795.327750 0.000300
BFGS: 33 17:52:04 -795.327750 0.000000
BFGS: 34 17:52:04 -795.327750 0.000000
Minimization converged after 34 steps.
Maximum force component: 4.781581936646963e-30 eV/Angstrom
Maximum stress component: 3.491203477316221e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.54897332e-34]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 3.66870580e-49]
[3.66870580e-49 5.00000000e-01 5.16324440e-35]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[4.52418393e-36 2.50000000e-01 2.50000000e-01]
[4.03644558e-36 7.50000000e-01 2.50000000e-01]
[0.00000000e+00 2.50000000e-01 7.50000000e-01]
[2.22104138e-37 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 0.00000000e+00 2.50000000e-01]
[2.50000000e-01 0.00000000e+00 7.50000000e-01]
[7.50000000e-01 0.00000000e+00 2.50000000e-01]
[7.50000000e-01 0.00000000e+00 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.74486659e-35]
[7.50000000e-01 2.50000000e-01 0.00000000e+00]
[2.50000000e-01 7.50000000e-01 4.13059552e-34]
[7.50000000e-01 7.50000000e-01 1.03264888e-34]
[2.50000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 5.00000000e-01 7.50000000e-01]
[7.50000000e-01 5.00000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 5.00000000e-01]
[7.50000000e-01 7.50000000e-01 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 7.50000000e-01]
[5.00000000e-01 7.50000000e-01 7.50000000e-01]
[5.00000000e-01 2.50000000e-01 2.50000000e-01]
[5.00000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar = Cell([[7.460154107115055, 5.145959888704277e-32, -2.833980709244536e-32], [4.845159320881345e-32, 7.460154107115055, -6.017517350502172e-18], [1.3600531427254094e-32, -6.017517350502204e-18, 7.460154107115055]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.22604665e-31 2.32948864e-30 4.59767494e-32]
[ 1.83906998e-31 7.73941948e-31 2.51339563e-30]
[ 2.75860496e-31 7.04976824e-31 -1.28734898e-30]
[ 9.19534988e-32 -2.79691892e-30 1.34865132e-30]
[ 6.43674491e-31 1.30267457e-31 4.20687257e-30]
[ 1.37930248e-30 1.60918623e-31 -2.88120963e-30]
[-1.26436061e-30 1.80075602e-31 2.88120963e-30]
[-6.57084377e-31 8.42907072e-32 -2.75860496e-30]
[-1.90037231e-30 2.23753514e-30 -1.53255831e-31]
[ 2.75860496e-30 9.19534988e-31 2.98848871e-31]
[-1.59386065e-30 -2.08427931e-30 4.06127953e-31]
[ 1.79309323e-30 -2.30650026e-30 -9.19534988e-32]
[ 7.35627990e-31 9.19534988e-32 4.32181444e-30]
[ 1.53255831e-30 6.13023325e-32 -2.29883747e-30]
[-3.14174454e-31 1.53255831e-31 3.37162829e-30]
[ 8.19918697e-31 1.22604665e-31 -3.75668356e-30]
[ 2.08427931e-30 -2.14558164e-30 -1.83906998e-31]
[-1.83906998e-30 -2.37546539e-30 3.67813995e-31]
[ 2.20688397e-30 1.44060481e-30 2.75860496e-31]
[-1.62451181e-30 2.08427931e-30 -1.22604665e-31]
[ 1.05363384e-31 4.78158194e-30 -2.45209330e-31]
[ 2.83523288e-31 1.53447401e-30 1.50190715e-30]
[ 3.02680267e-31 -9.80837320e-31 -9.19534988e-31]
[ 1.07279082e-31 -2.24519793e-30 -1.60918623e-30]]
stress = [-3.49120348e-14 -3.49120348e-14 -3.49120348e-14 -4.71083910e-31
-2.51005087e-33 -3.15064322e-50]
energy per atom = -24.853992190409958
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0