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_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_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 14:42:35      -14.803218        0.2642
BFGS:    1 14:42:35      -14.804812        0.1579
BFGS:    2 14:42:35      -14.805691        0.0015
BFGS:    3 14:42:35      -14.805691        0.0000
BFGS:    4 14:42:35      -14.805691        0.0000
Minimization converged after 4 steps.
Maximum force component: 2.4219858184133887e-31 eV/Angstrom
Maximum stress component: 7.202388328307073e-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([[2.4561854211647933, 1.0977967951309029e-19, -1.6360288894628e-55], [-1.2280927105823967, 2.127118971133691, 3.191264892868644e-46], [2.1751030456829208e-55, 3.684244682788831e-39, 3.988499999999999]])
forces =  [[ 1.21099291e-31 -6.99167082e-32  5.17093676e-62]
 [-2.42198582e-31  1.39833416e-31 -5.17093676e-62]]
stress =  [ 7.20238833e-11  7.20238833e-11  1.22941066e-88 -6.65296751e-50
  1.24417728e-65  5.01447113e-27]
energy per atom =  -7.402845523106749
===============================================
==== 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 14:42:36      -14.804337        0.1956
BFGS:    1 14:42:36      -14.805210        0.1168
BFGS:    2 14:42:36      -14.805691        0.0007
BFGS:    3 14:42:36      -14.805691        0.0000
BFGS:    4 14:42:36      -14.805691        0.0000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6522839022197704e-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([[2.4561854211384486, 1.587160231948339e-18, -3.6321776803487826e-42], [-1.2280927105692243, 2.127118971110876, 3.632177680988526e-42], [4.075512825425319e-37, -2.352998426845071e-37, 3.3068999999999975]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.65228390e-11  1.65228390e-11  5.65229914e-84  1.17566949e-48
 -2.03631928e-48 -1.17233590e-27]
energy per atom =  -7.402845523106748
===============================================
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