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:
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000
==== 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 16:57:32      -14.723386         0.223862
BFGS:    1 16:57:32      -14.724481         0.118365
BFGS:    2 16:57:32      -14.724903         0.001079
BFGS:    3 16:57:32      -14.724903         0.000005
BFGS:    4 16:57:32      -14.724903         0.000000
Minimization converged after 4 steps.
Maximum force component: 2.8002906288304395e-31 eV/Angstrom
Maximum stress component: 2.1248509320101613e-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([[2.4593667213027635, -3.868031759354974e-19, 5.584005802243655e-53], [-1.2296833606513817, 2.1298740578702358, -1.6254760354948104e-41], [-4.748157492011885e-47, 1.8804909795508793e-36, 3.988499999999999]])
forces =  [[ 1.61674855e-31  2.80029063e-31 -2.13712416e-72]
 [-1.61674855e-31 -2.80029063e-31  2.13712416e-72]]
stress =  [ 2.12485093e-11  2.12485093e-11  5.70810885e-82 -1.00182099e-47
  2.52955243e-58 -1.42716226e-27]
energy per atom =  -7.362451307210779
===============================================
==== 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 16:57:33      -14.724280         0.143562
BFGS:    1 16:57:33      -14.724730         0.075736
BFGS:    2 16:57:33      -14.724903         0.000441
BFGS:    3 16:57:33      -14.724903         0.000001
BFGS:    4 16:57:33      -14.724903         0.000000
Minimization converged after 4 steps.
Maximum force component: 1.0501089858082817e-31 eV/Angstrom
Maximum stress component: 2.7381422030639904e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-01 6.66666670e-01 6.12236641e-40]
 [6.66666663e-01 3.33333337e-01 0.00000000e+00]]
cellpar =  Cell([[2.459366721295425, -2.8252673034024544e-19, -1.354969790165486e-89], [-1.2296833606477124, 2.129874057863881, 2.5335468809987565e-89], [0.0, 0.0, 3.3068999999999975]])
forces =  [[-2.02093569e-032  1.05010899e-031  1.02645116e-120]
 [-8.08374274e-032 -7.00072657e-032 -1.64705018e-121]]
stress =  [ 2.73814220e-12  2.73814220e-12  7.44691590e-79 -2.74286705e-71
  1.07158712e-88  4.17474081e-28]
energy per atom =  -7.36245130721078
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1