element(s):
['Cr', 'Fe']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2585', '1.7126923']
model name:
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cr', 'Cr', 'Fe']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:55:17      -27.569016         3.032885
BFGS:    1 16:55:18      -27.907064         2.924748
BFGS:    2 16:55:18      -28.282768         2.791066
BFGS:    3 16:55:19      -28.642271         2.650079
BFGS:    4 16:55:19      -28.984786         2.500752
BFGS:    5 16:55:20      -29.309446         2.342525
BFGS:    6 16:55:20      -29.615321         2.175179
BFGS:    7 16:55:21      -29.901477         1.998736
BFGS:    8 16:55:21      -30.166877         1.812139
BFGS:    9 16:55:22      -30.410390         1.614550
BFGS:   10 16:55:23      -30.630783         1.473259
BFGS:   11 16:55:24      -30.826704         1.360237
BFGS:   12 16:55:24      -30.996670         1.241514
BFGS:   13 16:55:25      -31.135698         1.117398
BFGS:   14 16:55:25      -31.240489         0.991213
BFGS:   15 16:55:25      -31.312927         0.855840
BFGS:   16 16:55:26      -31.356118         0.707476
BFGS:   17 16:55:26      -31.376927         0.560387
BFGS:   18 16:55:26      -31.388557         0.481309
BFGS:   19 16:55:27      -31.408037         0.559029
BFGS:   20 16:55:27      -31.431209         0.651740
BFGS:   21 16:55:28      -31.457410         0.726345
BFGS:   22 16:55:28      -31.486014         0.788006
BFGS:   23 16:55:29      -31.516598         0.839157
BFGS:   24 16:55:29      -31.548900         0.880583
BFGS:   25 16:55:30      -31.582735         0.912387
BFGS:   26 16:55:30      -31.617994         0.934028
BFGS:   27 16:55:31      -31.654582         0.944741
BFGS:   28 16:55:32      -31.692408         0.943449
BFGS:   29 16:55:32      -31.731362         0.928885
BFGS:   30 16:55:32      -31.771319         0.898932
BFGS:   31 16:55:33      -31.812052         0.851069
BFGS:   32 16:55:33      -31.853249         0.781907
BFGS:   33 16:55:33      -31.894084         0.688207
BFGS:   34 16:55:34      -31.932952         0.565833
BFGS:   35 16:55:34      -31.965581         0.416273
BFGS:   36 16:55:34      -31.987626         0.261784
BFGS:   37 16:55:35      -31.998059         0.131707
BFGS:   38 16:55:35      -31.999320         0.073635
BFGS:   39 16:55:35      -32.000077         0.005335
BFGS:   40 16:55:36      -32.000097         0.001506
BFGS:   41 16:55:37      -32.000098         0.000106
BFGS:   42 16:55:37      -32.000098         0.000005
BFGS:   43 16:55:37      -32.000098         0.000000
BFGS:   44 16:55:38      -32.000098         0.000000
Minimization converged after 44 steps.
Maximum force component: 1.245823778159237e-31 eV/Angstrom
Maximum stress component: 3.5233304176469773e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 7.54531471e-34 2.50000000e-01]
 [1.80628408e-33 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.083975325772884, -6.390088396067588e-36, 3.6253158411308505e-32], [-6.603629235259465e-36, 4.083975325772884, 5.989372597042462e-17], [-9.634733980913583e-33, 9.790583752123294e-17, 5.775613294307318]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.07825214e-64 -2.11186958e-48 -1.24582378e-31]
 [-5.93786326e-65  6.03391309e-49  3.55949651e-32]
 [-8.90679489e-65  9.05086964e-49  5.33924476e-32]
 [ 1.18757265e-64 -1.20678262e-48 -7.11899302e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-3.52333042e-11 -3.52333042e-11 -1.15179468e-11 -8.19124956e-27
 -2.24539092e-34 -1.05764141e-49]
energy per atom =  -3.999685739329706
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B_tI8_139_ad_b, while relaxed is A3B_cF16_225_ac_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.