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 14:42:44      -14.723386        0.2239
BFGS:    1 14:42:44      -14.724481        0.1184
BFGS:    2 14:42:44      -14.724903        0.0011
BFGS:    3 14:42:44      -14.724903        0.0000
BFGS:    4 14:42:44      -14.724903        0.0000
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, -2.3285140934321217e-19, -1.636029526174099e-55], [-1.2296833606513817, 2.1298740578702358, -1.5173905731646609e-46], [4.494093245961636e-55, -3.679445660032572e-39, 3.988499999999999]])
forces =  [[ 1.61674855e-31  2.80029063e-31  8.47206278e-58]
 [-1.61674855e-31 -2.80029063e-31 -8.47206278e-58]]
stress =  [ 2.12485093e-11  2.12485093e-11  3.15767608e-82  1.96020397e-50
 -4.19259437e-66 -3.35897940e-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 14:42:44      -14.724280        0.1436
BFGS:    1 14:42:45      -14.724730        0.0757
BFGS:    2 14:42:45      -14.724903        0.0004
BFGS:    3 14:42:45      -14.724903        0.0000
BFGS:    4 14:42:45      -14.724903        0.0000
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 =  [[0.33333333 0.66666667 0.        ]
 [0.66666666 0.33333334 0.        ]]
cellpar =  Cell([[2.459366721295425, -2.7595623807135922e-19, -3.850428039432004e-62], [-1.2296833606477124, 2.129874057863881, 2.8528147007115686e-54], [-5.220215883079569e-62, 2.1930995353401047e-46, 3.3068999999999975]])
forces =  [[-2.02093569e-32  1.05010899e-31 -2.80970434e-57]
 [-8.08374274e-32 -7.00072657e-32  2.80970434e-57]]
stress =  [ 2.73814220e-12  2.73814220e-12  1.98756545e-81 -1.81590565e-58
 -7.46742152e-73  3.07968359e-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