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 18:17:15      -83.374571       11.5929
BFGS:    1 18:17:15      -84.008512       11.3414
BFGS:    2 18:17:15      -84.605512       11.0626
BFGS:    3 18:17:15      -85.173382       10.7559
BFGS:    4 18:17:15      -85.716013       10.4311
BFGS:    5 18:17:15      -86.235228       10.0665
BFGS:    6 18:17:15      -86.731463        9.6989
BFGS:    7 18:17:15      -87.205449        9.2727
BFGS:    8 18:17:15      -87.655171        8.8145
BFGS:    9 18:17:15      -88.079709        8.3237
BFGS:   10 18:17:15      -88.477975        7.8000
BFGS:   11 18:17:15      -88.848783        7.2433
BFGS:   12 18:17:15      -89.190916        6.6541
BFGS:   13 18:17:15      -89.503173        6.0330
BFGS:   14 18:17:15      -89.784568        5.4012
BFGS:   15 18:17:15      -90.034712        4.7211
BFGS:   16 18:17:15      -90.251931        4.0156
BFGS:   17 18:17:15      -90.435569        3.2886
BFGS:   18 18:17:15      -90.585606        2.5616
BFGS:   19 18:17:15      -90.702062        1.8123
BFGS:   20 18:17:15      -90.785134        1.0927
BFGS:   21 18:17:15      -90.836295        0.4552
BFGS:   22 18:17:15      -90.857784        0.4097
BFGS:   23 18:17:15      -90.861272        0.3003
BFGS:   24 18:17:15      -90.864609        0.1066
BFGS:   25 18:17:15      -90.864857        0.0204
BFGS:   26 18:17:15      -90.864868        0.0003
BFGS:   27 18:17:15      -90.864868        0.0000
BFGS:   28 18:17:16      -90.864868        0.0000
BFGS:   29 18:17:16      -90.864868        0.0000
Minimization converged after 29 steps.
Maximum force component: 5.640630208692856e-30 eV/Angstrom
Maximum stress component: 1.4290075000124855e-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]
 [2.20394928e-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]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.5751008987169555, -7.131260970369226e-36, 1.0728579306895316e-32], [-4.5118242661273295e-36, 3.575100898716955, 3.538214687400129e-18], [-9.634833862365711e-33, 1.0801925453824061e-17, 7.150348269714982]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-7.59965396e-63 -7.05064333e-31  5.64063021e-30]
 [-4.44900222e-67  3.52532166e-31  3.48894905e-49]
 [ 4.12596795e-63  7.05064333e-31 -3.06268593e-30]
 [ 7.24471317e-63 -3.52532166e-31 -5.37622567e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 4.67266270e-11  4.67266270e-11  1.42900750e-10  6.34612249e-26
 -1.20543826e-34 -5.35327608e-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