element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:43:30      -14.663181        1.5487
BFGS:    1 14:43:30      -14.715697        0.8349
BFGS:    2 14:43:30      -14.738910        0.0746
BFGS:    3 14:43:30      -14.739115        0.0157
BFGS:    4 14:43:30      -14.739119        0.0157
BFGS:    5 14:43:30      -14.739134        0.0155
BFGS:    6 14:43:30      -14.739167        0.0247
BFGS:    7 14:43:30      -14.739247        0.0441
BFGS:    8 14:43:30      -14.739407        0.0627
BFGS:    9 14:43:30      -14.739657        0.0655
BFGS:   10 14:43:30      -14.739884        0.0397
BFGS:   11 14:43:30      -14.739950        0.0108
BFGS:   12 14:43:30      -14.739954        0.0021
BFGS:   13 14:43:30      -14.739954        0.0002
BFGS:   14 14:43:30      -14.739954        0.0001
BFGS:   15 14:43:30      -14.739954        0.0000
BFGS:   16 14:43:30      -14.739954        0.0000
BFGS:   17 14:43:30      -14.739954        0.0000
Minimization converged after 17 steps.
Maximum force component: 2.3048292924985718e-30 eV/Angstrom
Maximum stress component: 1.6496777206095551e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 7.86305084e-36]]
cellpar =  Cell([[2.5302822151277193, 4.4740979955195676e-18, 1.921222971393539e-36], [-1.2651411075638597, 2.191288677044565, 4.899644369763938e-36], [-1.0180078476836541e-35, -1.498775044430539e-35, 4.240261514681927]])
forces =  [[ 1.99604072e-30 -2.30482929e-30 -4.64832463e-66]
 [-1.99604072e-30  2.30482929e-30 -1.10033983e-54]]
stress =  [-1.64967772e-10 -1.64967772e-10 -5.60152196e-11  4.05628495e-46
 -6.83840239e-45  8.24095517e-26]
energy per atom =  -7.3699770121164585
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:43:31      -14.623242        1.6500
BFGS:    1 14:43:31      -14.683264        0.8845
BFGS:    2 14:43:31      -14.710347        0.1766
BFGS:    3 14:43:31      -14.711100        0.1730
BFGS:    4 14:43:31      -14.712045        0.1664
BFGS:    5 14:43:31      -14.714559        0.1974
BFGS:    6 14:43:31      -14.719211        0.2994
BFGS:    7 14:43:31      -14.723864        0.3161
BFGS:    8 14:43:31      -14.728433        0.2833
BFGS:    9 14:43:31      -14.732425        0.2234
BFGS:   10 14:43:31      -14.735478        0.1539
BFGS:   11 14:43:31      -14.737536        0.0878
BFGS:   12 14:43:31      -14.738772        0.0331
BFGS:   13 14:43:31      -14.739441        0.0096
BFGS:   14 14:43:31      -14.739772        0.0253
BFGS:   15 14:43:31      -14.739908        0.0244
BFGS:   16 14:43:31      -14.739947        0.0127
BFGS:   17 14:43:31      -14.739953        0.0036
BFGS:   18 14:43:31      -14.739954        0.0008
BFGS:   19 14:43:31      -14.739954        0.0000
BFGS:   20 14:43:31      -14.739954        0.0000
BFGS:   21 14:43:31      -14.739954        0.0000
BFGS:   22 14:43:31      -14.739954        0.0000
BFGS:   23 14:43:31      -14.739954        0.0000
Minimization converged after 23 steps.
Maximum force component: 6.653469062651286e-30 eV/Angstrom
Maximum stress component: 8.999497661305533e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 2.30229430e-36]]
cellpar =  Cell([[2.530282215260957, -6.639777611331046e-18, -1.3633485249678693e-36], [-1.2651411076304786, 2.191288677159956, -2.6100003223361574e-37], [7.010833539068198e-37, -5.9120146094759485e-36, 4.240261528882166]])
forces =  [[ 6.65346906e-30 -4.60965859e-30 -1.60193745e-66]
 [ 6.65346906e-30 -4.60965859e-30 -1.60193745e-66]]
stress =  [ 8.99949766e-11  8.99949766e-11 -7.29619383e-12  1.86160140e-46
  2.60870516e-47  1.58887582e-26]
energy per atom =  -7.369977012116455
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0