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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 12:44:02      -16.557108        14.366676
BFGS:    1 12:44:02      -17.097987         2.909729
BFGS:    2 12:44:02      -17.144395         2.789314
BFGS:    3 12:44:03      -16.318265        14.491505
BFGS:    4 12:44:03      -17.205753         5.125675
BFGS:    5 12:44:03      -17.208842        12.023072
BFGS:    6 12:44:04      -17.243302         5.414473
BFGS:    7 12:44:04      -17.263799         2.214617
BFGS:    8 12:44:04      -17.264703         2.562678
BFGS:    9 12:44:05      -17.267018         0.199782
BFGS:   10 12:44:05      -17.267778         0.200491
BFGS:   11 12:44:05      -17.277366         1.290161
BFGS:   12 12:44:05      -17.286715         2.092250
BFGS:   13 12:44:06      -17.295885         2.680383
BFGS:   14 12:44:06      -17.304629         3.119667
BFGS:   15 12:44:06      -17.312539         3.432534
BFGS:   16 12:44:07      -17.319080         3.610184
BFGS:   17 12:44:07      -17.323694         3.580622
BFGS:   18 12:44:07      -17.326390         3.026091
BFGS:   19 12:44:07      -17.328679         2.030001
BFGS:   20 12:44:08      -17.330531         0.446479
BFGS:   21 12:44:08      -17.330602         0.036612
BFGS:   22 12:44:08      -17.330603         0.000600
BFGS:   23 12:44:09      -17.330603         0.000012
BFGS:   24 12:44:09      -17.330603         0.000001
BFGS:   25 12:44:09      -17.330603         0.000000
BFGS:   26 12:44:10      -17.330603         0.000000
Minimization converged after 26 steps.
Maximum force component: 3.287952927767215e-31 eV/Angstrom
Maximum stress component: 3.9264047621697186e-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 5.41125633e-35]]
cellpar =  Cell([[2.5007853014437647, 1.3105644276329232e-17, 1.4492327466854772e-34], [-1.2503926507218823, 2.1657436004610258, 2.95519642565154e-34], [4.080712294870641e-34, 3.1744676128765906e-34, 3.1783239586934857]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.28795293e-31 -1.72308840e-48 -1.90540509e-65]]
stress =  [-3.92640476e-11 -3.92640476e-11  2.31891746e-13 -2.33159995e-35
 -8.07689916e-36  7.85140501e-27]
energy per atom =  -8.5570653058142
===============================================
==== 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 12:44:21      -16.553646        14.346940
BFGS:    1 12:44:21      -17.174994         2.761401
BFGS:    2 12:44:22      -17.219952         3.109483
BFGS:    3 12:44:22      -16.321435        14.475140
BFGS:    4 12:44:22      -17.299491         5.639230
BFGS:    5 12:44:23      -17.178184        14.908345
BFGS:    6 12:44:23      -17.326348         1.630104
BFGS:    7 12:44:23      -17.327387         0.547024
BFGS:    8 12:44:23      -17.327567         0.079771
BFGS:    9 12:44:24      -17.327726         0.189836
BFGS:   10 12:44:24      -17.328541         0.871979
BFGS:   11 12:44:24      -17.329464         1.206522
BFGS:   12 12:44:25      -17.330247         0.948052
BFGS:   13 12:44:25      -17.330560         0.319694
BFGS:   14 12:44:25      -17.330603         0.001171
BFGS:   15 12:44:26      -17.330603         0.000190
BFGS:   16 12:44:26      -17.330603         0.000001
BFGS:   17 12:44:26      -17.330603         0.000000
BFGS:   18 12:44:27      -17.330603         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.4795788174953642e-30 eV/Angstrom
Maximum stress component: 1.3140080251812712e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[0.33333333 0.66666667 0.        ]
 [0.66666666 0.33333334 0.        ]]
cellpar =  Cell([[2.500785301443963, 8.445514340249812e-18, 5.045727517565577e-35], [-1.2503926507219816, 2.1657436004611976, -7.004263690296494e-34], [1.2414325133052146e-35, 6.495174857282027e-35, 3.1783239586900423]])
forces =  [[ 1.47957882e-30 -8.54235229e-31  2.96171376e-64]
 [-1.47957882e-30  8.54235229e-31 -2.96171376e-64]]
stress =  [ 1.31400803e-11  1.31400803e-11 -8.90756182e-14  1.03464748e-35
 -1.43869766e-35  2.42126945e-28]
energy per atom =  -8.557065305814193
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0