element(s):
['C', 'Fe']
AFLOW prototype label:
AB3_hP8_182_c_g
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.998', '0.90814326', '0.31261232']
model name:
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Fe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.31261232 0.         0.        ]]
spacegroup =  182
cell =  [[4.998, 0, 0], [-2.499, 4.3283949681146, 0], [0, 0, 4.5389]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:06:40      -36.712366        2.1776
BFGS:    1 09:06:40      -36.974771        2.1258
BFGS:    2 09:06:40      -37.373274        2.0238
BFGS:    3 09:06:40      -37.739955        1.8980
BFGS:    4 09:06:40      -38.070093        1.7479
BFGS:    5 09:06:40      -38.359114        1.5732
BFGS:    6 09:06:40      -38.602881        1.3742
BFGS:    7 09:06:40      -38.798068        1.1517
BFGS:    8 09:06:40      -38.942717        0.9077
BFGS:    9 09:06:40      -39.037212        0.6463
BFGS:   10 09:06:40      -39.086522        0.3764
BFGS:   11 09:06:40      -39.105642        0.3420
BFGS:   12 09:06:40      -39.126204        0.3466
BFGS:   13 09:06:40      -39.164599        0.3404
BFGS:   14 09:06:40      -39.187749        0.3376
BFGS:   15 09:06:40      -39.193191        0.2471
BFGS:   16 09:06:40      -39.194925        0.1852
BFGS:   17 09:06:40      -39.196272        0.1525
BFGS:   18 09:06:40      -39.201388        0.1520
BFGS:   19 09:06:40      -39.207778        0.1699
BFGS:   20 09:06:40      -39.214326        0.1475
BFGS:   21 09:06:40      -39.219823        0.0788
BFGS:   22 09:06:40      -39.221179        0.0272
BFGS:   23 09:06:40      -39.221319        0.0073
BFGS:   24 09:06:40      -39.221333        0.0002
BFGS:   25 09:06:40      -39.221333        0.0000
BFGS:   26 09:06:40      -39.221333        0.0000
BFGS:   27 09:06:40      -39.221333        0.0000
Minimization converged after 27 steps.
Maximum force component: 1.2572387341354327e-10 eV/Angstrom
Maximum stress component: 9.20143508027296e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [3.33490226e-01 3.33333344e-09 2.26371282e-33]
 [9.99999997e-01 3.33490233e-01 6.31322951e-32]
 [6.66509767e-01 6.66509774e-01 4.86639300e-32]
 [6.66509767e-01 3.33333344e-09 5.00000000e-01]
 [9.99999997e-01 6.66509774e-01 5.00000000e-01]
 [3.33490226e-01 3.33490233e-01 5.00000000e-01]]
cellpar =  Cell([[4.5588932481611035, 2.4220277146122765e-17, 1.4185879244219234e-37], [-2.2794466240805518, 3.9481173660488715, 3.450017825162566e-37], [1.7353641499933822e-36, 1.3484425027683803e-36, 4.406740112464246]])
forces =  [[ 5.99388776e-31 -5.19085907e-31 -3.60341651e-68]
 [-8.99083164e-31  5.19085907e-31  6.51807186e-31]
 [-1.25723873e-10 -6.67939978e-28  2.89692083e-31]
 [ 6.28619367e-11 -1.08880068e-10  5.06961145e-31]
 [ 6.28619367e-11  1.08880068e-10  7.24230207e-32]
 [ 1.25723873e-10  6.67939978e-28  1.44846041e-31]
 [-6.28619367e-11  1.08880068e-10  9.51436195e-48]
 [-6.28619367e-11 -1.08880068e-10 -3.62115104e-31]]
stress =  [-3.18052379e-11 -3.18052379e-11 -9.20143508e-11  5.66764909e-33
 -3.27221873e-33 -7.30410569e-27]
energy per atom =  -4.90266660093842
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0