element(s):
['Fe', 'Ni']
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:
['3.5246', '2.3552176']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Ni']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[3.5246, 0, 0], [0, 3.5246, 0], [0, 0, 8.3012]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:29:47      -83.374571        11.592882
BFGS:    1 15:29:47      -84.008512        11.341364
BFGS:    2 15:29:47      -84.605512        11.062595
BFGS:    3 15:29:47      -85.173382        10.755907
BFGS:    4 15:29:47      -85.716013        10.431094
BFGS:    5 15:29:47      -86.235228        10.066516
BFGS:    6 15:29:47      -86.731463         9.698886
BFGS:    7 15:29:47      -87.205449         9.272678
BFGS:    8 15:29:48      -87.655171         8.814455
BFGS:    9 15:29:48      -88.079709         8.323659
BFGS:   10 15:29:48      -88.477975         7.799960
BFGS:   11 15:29:48      -88.848783         7.243316
BFGS:   12 15:29:48      -89.190916         6.654053
BFGS:   13 15:29:48      -89.503173         6.032952
BFGS:   14 15:29:48      -89.784568         5.401178
BFGS:   15 15:29:48      -90.034712         4.721110
BFGS:   16 15:29:48      -90.251931         4.015553
BFGS:   17 15:29:48      -90.435569         3.288648
BFGS:   18 15:29:48      -90.585606         2.561564
BFGS:   19 15:29:48      -90.702062         1.812269
BFGS:   20 15:29:48      -90.785134         1.092674
BFGS:   21 15:29:48      -90.836295         0.455248
BFGS:   22 15:29:48      -90.857784         0.409744
BFGS:   23 15:29:48      -90.861272         0.300344
BFGS:   24 15:29:48      -90.864609         0.106635
BFGS:   25 15:29:48      -90.864857         0.020398
BFGS:   26 15:29:48      -90.864868         0.000286
BFGS:   27 15:29:48      -90.864868         0.000019
BFGS:   28 15:29:48      -90.864868         0.000000
BFGS:   29 15:29:48      -90.864868         0.000000
Minimization converged after 29 steps.
Maximum force component: 3.525393880433036e-30 eV/Angstrom
Maximum stress component: 1.4290214945614842e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [3.95309114e-33 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [1.91386980e-49 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.5751008987169555, 7.293900160507785e-36, 9.313002319151123e-32], [1.0786722363776054e-35, 3.575100898716955, 1.1081265566807108e-17], [1.0433002431280326e-32, 4.417647298559623e-17, 7.150348269714983]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.08632040e-63 -1.30684097e-47 -2.11523633e-30]
 [-5.14386734e-63 -2.17806828e-47 -3.52539388e-30]
 [ 2.82912704e-63  1.19793755e-47  1.93896663e-30]
 [ 4.82237563e-63  2.04193901e-47  3.30505676e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 4.67271000e-11  4.67271000e-11  1.42902149e-10  6.34632527e-26
 -3.01359556e-35 -1.33834639e-50]
energy per atom =  -11.358108483720363
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0