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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000
==== 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 09:06:41      -36.074360        3.0490
BFGS:    1 09:06:41      -36.595422        2.5889
BFGS:    2 09:06:41      -37.086701        2.4585
BFGS:    3 09:06:41      -37.516789        2.3059
BFGS:    4 09:06:41      -37.889913        2.1335
BFGS:    5 09:06:41      -38.209447        1.9438
BFGS:    6 09:06:41      -38.478643        1.7390
BFGS:    7 09:06:41      -38.701112        1.5213
BFGS:    8 09:06:41      -38.881149        1.2933
BFGS:    9 09:06:41      -39.023960        1.0580
BFGS:   10 09:06:41      -39.135771        0.8187
BFGS:   11 09:06:41      -39.223747        0.6210
BFGS:   12 09:06:41      -39.295503        0.6764
BFGS:   13 09:06:41      -39.357922        0.6644
BFGS:   14 09:06:41      -39.415052        0.5426
BFGS:   15 09:06:41      -39.458135        0.3902
BFGS:   16 09:06:41      -39.474447        0.2853
BFGS:   17 09:06:41      -39.480616        0.1448
BFGS:   18 09:06:41      -39.481045        0.1267
BFGS:   19 09:06:41      -39.482742        0.0922
BFGS:   20 09:06:41      -39.485115        0.1060
BFGS:   21 09:06:41      -39.487905        0.0803
BFGS:   22 09:06:41      -39.489125        0.0304
BFGS:   23 09:06:41      -39.489339        0.0082
BFGS:   24 09:06:41      -39.489352        0.0006
BFGS:   25 09:06:41      -39.489352        0.0000
BFGS:   26 09:06:41      -39.489352        0.0000
BFGS:   27 09:06:41      -39.489352        0.0000
BFGS:   28 09:06:41      -39.489352        0.0000
Minimization converged after 28 steps.
Maximum force component: 1.7540983453590554e-10 eV/Angstrom
Maximum stress component: 8.238623512742828e-12 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]
 [3.27831237e-01 3.33333344e-09 0.00000000e+00]
 [9.99999997e-01 3.27831243e-01 2.66221594e-33]
 [6.72168757e-01 6.72168763e-01 0.00000000e+00]
 [6.72168757e-01 3.33333344e-09 5.00000000e-01]
 [9.99999997e-01 6.72168763e-01 5.00000000e-01]
 [3.27831237e-01 3.27831243e-01 5.00000000e-01]]
cellpar =  Cell([[4.532964115709584, -1.8118546202614717e-17, -2.1043556962227608e-38], [-2.266482057854792, 3.925662078647764, -4.4058669861358826e-39], [3.792231176805231e-36, 2.9089944269280093e-38, 4.285956632743031]])
forces =  [[ 7.44974620e-31 -5.16133557e-31 -1.49578555e-69]
 [-1.48994924e-31 -2.58066778e-31  1.67300463e-69]
 [-1.75409835e-10  7.01253311e-28  1.40875985e-31]
 [ 8.77049173e-11 -1.51909373e-10 -1.49680734e-31]
 [ 8.77049173e-11  1.51909373e-10  1.05656988e-31]
 [ 1.75409835e-10 -7.01124278e-28 -2.11313977e-31]
 [-8.77049173e-11  1.51909373e-10 -1.40875985e-31]
 [-8.77049173e-11 -1.51909373e-10  1.76094981e-32]]
stress =  [ 3.46703831e-12  3.46703831e-12 -8.23862351e-12  3.46602999e-48
 -1.88622355e-48 -3.41496916e-28]
energy per atom =  -4.936168968324534
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0