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_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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 14:43:31      -17.121979        8.3345
BFGS:    1 14:43:31      -17.543829        3.2855
BFGS:    2 14:43:31      -17.663103        0.6738
BFGS:    3 14:43:31      -17.644604        5.4943
BFGS:    4 14:43:31      -17.664006        0.1908
BFGS:    5 14:43:31      -17.664602        0.1911
BFGS:    6 14:43:31      -17.673520        1.1341
BFGS:    7 14:43:31      -17.681996        1.8207
BFGS:    8 14:43:31      -17.690211        2.2883
BFGS:    9 14:43:31      -17.697944        2.6026
BFGS:   10 14:43:31      -17.704818        2.7763
BFGS:   11 14:43:31      -17.710381        2.7740
BFGS:   12 14:43:31      -17.714237        2.4331
BFGS:   13 14:43:31      -17.716369        1.5839
BFGS:   14 14:43:31      -17.717883        0.2649
BFGS:   15 14:43:31      -17.718020        0.0154
BFGS:   16 14:43:32      -17.718022        0.0013
BFGS:   17 14:43:32      -17.718022        0.0000
BFGS:   18 14:43:32      -17.718022        0.0000
BFGS:   19 14:43:32      -17.718022        0.0000
Minimization converged after 19 steps.
Maximum force component: 3.263067096878149e-35 eV/Angstrom
Maximum stress component: 1.3139074224432899e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 1.75558857e-36]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.5114646456413157, 7.068987148845359e-18, -5.776021836307284e-37], [-1.2557323228206578, 2.1749921838318627, 1.441179504989086e-36], [-5.165387632764273e-37, 1.4649224162141952e-35, 3.2530201029712846]])
forces =  [[ 5.18134100e-72 -1.46944685e-70 -3.26306710e-35]
 [-4.14507280e-72  1.17555748e-70  2.61045368e-35]]
stress =  [-1.31390742e-11 -1.31390742e-11  2.43753179e-13 -4.08307443e-35
 -7.85788041e-36 -2.34621889e-27]
energy per atom =  -8.75611954155498
===============================================
==== 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 14:43:33      -17.138299        8.3456
BFGS:    1 14:43:33      -17.615438        3.9014
BFGS:    2 14:43:33      -17.691991        6.0951
BFGS:    3 14:43:33      -17.674859        5.4127
BFGS:    4 14:43:33      -17.714718        2.1113
BFGS:    5 14:43:33      -17.712599        2.9346
BFGS:    6 14:43:33      -17.717488        0.0751
BFGS:    7 14:43:33      -17.717507        0.0334
BFGS:    8 14:43:33      -17.717580        0.1765
BFGS:    9 14:43:33      -17.717702        0.3409
BFGS:   10 14:43:33      -17.717877        0.4016
BFGS:   11 14:43:33      -17.717988        0.2430
BFGS:   12 14:43:33      -17.718020        0.0566
BFGS:   13 14:43:33      -17.718022        0.0021
BFGS:   14 14:43:33      -17.718022        0.0002
BFGS:   15 14:43:33      -17.718022        0.0000
BFGS:   16 14:43:33      -17.718022        0.0000
BFGS:   17 14:43:33      -17.718022        0.0000
Minimization converged after 17 steps.
Maximum force component: 1.6509968948262573e-31 eV/Angstrom
Maximum stress component: 5.6333420176767635e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 2.00862594e-36]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.5114646456417375, 1.6000788129191062e-17, 5.965064645311349e-35], [-1.2557323228208688, 2.1749921838322277, -3.4298810876918995e-35], [3.1433403454816816e-34, 7.156370180736091e-34, 3.2530201030288173]])
forces =  [[-1.65099689e-31 -1.05186635e-48 -3.92133858e-66]
 [ 1.65099689e-31  1.05186635e-48  3.92133858e-66]]
stress =  [ 5.63334202e-11  5.63334202e-11  4.89348051e-12 -1.13418734e-35
  3.92894020e-36 -1.91363204e-26]
energy per atom =  -8.75611954155503
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0