element(s):
['C']
AFLOW prototype label:
A_hP8_194_ef
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5188', '3.2978799', '0.092975226', '0.65554043']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.         0.         0.09297523]
 [0.33333333 0.66666667 0.65554043]]
spacegroup =  194
cell =  [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:44:08      -64.582370        13.729580
BFGS:    1 12:44:09      -66.654734        14.632047
BFGS:    2 12:44:10      -68.366570         3.640689
BFGS:    3 12:44:10      -68.334107         2.565767
BFGS:    4 12:44:11      -68.430871         1.305479
BFGS:    5 12:44:12      -68.354605         3.099772
BFGS:    6 12:44:13      -68.444261         0.187949
BFGS:    7 12:44:14      -68.444676         0.182765
BFGS:    8 12:44:14      -68.445047         0.160490
BFGS:    9 12:44:15      -68.446551         0.076868
BFGS:   10 12:44:16      -68.446793         0.126188
BFGS:   11 12:44:17      -68.446874         0.139349
BFGS:   12 12:44:18      -68.446906         0.138629
BFGS:   13 12:44:19      -68.446940         0.136158
BFGS:   14 12:44:20      -68.446953         0.131817
BFGS:   15 12:44:20      -68.447031         0.096366
BFGS:   16 12:44:21      -68.447104         0.056911
BFGS:   17 12:44:22      -68.447159         0.024570
BFGS:   18 12:44:23      -68.447170         0.004385
BFGS:   19 12:44:24      -68.447171         0.001233
BFGS:   20 12:44:25      -68.447171         0.000130
BFGS:   21 12:44:26      -68.447171         0.000004
BFGS:   22 12:44:26      -68.447171         0.000000
BFGS:   23 12:44:27      -68.447171         0.000000
Minimization converged after 23 steps.
Maximum force component: 3.4427250002270878e-09 eV/Angstrom
Maximum stress component: 1.5009622556369817e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 9.36200671e-02]
 [4.29461810e-35 3.56647358e-35 5.93620067e-01]
 [0.00000000e+00 0.00000000e+00 9.06379933e-01]
 [3.00349834e-34 0.00000000e+00 4.06379933e-01]
 [3.33333333e-01 6.66666667e-01 6.56404857e-01]
 [6.66666667e-01 3.33333333e-01 1.56404857e-01]
 [6.66666667e-01 3.33333333e-01 3.43595143e-01]
 [3.33333333e-01 6.66666667e-01 8.43595143e-01]]
cellpar =  Cell([[2.5595037451306886, 4.2830741600091423e-19, -9.963024084547181e-38], [-1.2797518725653443, 2.2165952643645874, -3.983590299382374e-37], [-6.378933976044019e-36, -3.954973308185063e-35, 8.381522007226001]])
forces =  [[ 2.10322129e-31 -7.28577228e-32  1.37459033e-09]
 [-1.68257703e-31 -6.48628215e-45  1.37459033e-09]
 [-2.52386555e-31  4.37146337e-31 -1.37459033e-09]
 [ 3.36515407e-31 -2.91430891e-31 -1.37459033e-09]
 [ 3.36515407e-31 -1.62450666e-44  3.44272500e-09]
 [ 2.52386555e-31  1.45715446e-31  3.44272500e-09]
 [-2.52386555e-31 -1.45715446e-31 -3.44272500e-09]
 [-1.68257703e-31 -2.91430891e-31 -3.44272500e-09]]
stress =  [-1.50096226e-10 -1.50096226e-10  1.24928290e-10  2.77060256e-44
  9.72487491e-45  2.93617061e-26]
energy per atom =  -8.447660303622026
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Skipping parameter set 0 because of error while adding or validating property:
 [Errno 12] Cannot allocate memory
No parameter sets in this group successfully added a property instance. Skipping this group.