element(s):
['C']
AFLOW prototype label:
A_cF8_227_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5727']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0 0 0]]
spacegroup =  227
cell =  [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:26:40      -64.685138        13.432428
BFGS:    1 16:26:41      -66.705805        13.675696
BFGS:    2 16:26:41      -68.566380         3.859672
BFGS:    3 16:26:41      -68.609654         0.619656
BFGS:    4 16:26:41      -68.614073         0.457996
BFGS:    5 16:26:41      -68.616459         0.400305
BFGS:    6 16:26:42      -68.617763         0.112120
BFGS:    7 16:26:42      -68.617923         0.022355
BFGS:    8 16:26:42      -68.617929         0.001637
BFGS:    9 16:26:43      -68.617929         0.000022
BFGS:   10 16:26:43      -68.617929         0.000000
BFGS:   11 16:26:43      -68.617929         0.000000
Minimization converged after 11 steps.
Maximum force component: 8.573313269361619e-30 eV/Angstrom
Maximum stress component: 5.892472299500471e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[3.85187966e-34 0.00000000e+00 2.25829816e-33]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.18980938e-34]
 [5.00000000e-01 1.47528684e-33 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[3.622655237283633, 1.6660765440597337e-33, -1.8423699120396025e-34], [-1.9851702763392323e-33, 3.622655237283633, -5.705134882175198e-19], [-1.376582312580741e-33, -5.705134882175209e-19, 3.622655237283633]])
forces =  [[-4.76295182e-31 -3.09591868e-30 -9.52590363e-31]
 [-1.66703314e-30  2.38147591e-30 -7.62072291e-30]
 [ 4.76295182e-31  1.66703314e-30  2.38147591e-31]
 [-2.38147591e-30  7.85887050e-30 -7.85887050e-30]
 [-4.76295182e-30 -5.71554218e-30 -4.76295182e-30]
 [-6.66813254e-30 -9.52590363e-31 -4.76295182e-30]
 [-3.33406627e-30  1.42888554e-30 -1.42888554e-30]
 [-1.90518073e-30 -3.33406627e-30 -8.57331327e-30]]
stress =  [-5.89247230e-15 -5.89247230e-15 -5.89247230e-15  4.39748525e-31
  1.25229079e-33 -1.84608086e-49]
energy per atom =  -8.469005141834437
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0