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 15:39:55      -64.685138        13.432428
BFGS:    1 15:39:55      -66.705805        13.675696
BFGS:    2 15:39:56      -68.566380         3.859672
BFGS:    3 15:39:56      -68.609654         0.619656
BFGS:    4 15:39:56      -68.614073         0.457996
BFGS:    5 15:39:56      -68.616459         0.400305
BFGS:    6 15:39:56      -68.617763         0.112120
BFGS:    7 15:39:56      -68.617923         0.022355
BFGS:    8 15:39:56      -68.617929         0.001637
BFGS:    9 15:39:56      -68.617929         0.000022
BFGS:   10 15:39:56      -68.617929         0.000000
BFGS:   11 15:39:57      -68.617929         0.000000
Minimization converged after 11 steps.
Maximum force component: 1.0478493995886422e-29 eV/Angstrom
Maximum stress component: 3.43418348993308e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 1.34803639e-33 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 2.25944831e-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, 1.1608803692715573e-35, 1.1164525369083788e-33], [1.986853450057264e-33, 3.622655237283633, -4.477823258221001e-19], [-5.038462988327116e-33, -4.477823258221028e-19, 3.622655237283633]])
forces =  [[-1.42888554e-30  4.28665663e-30  2.61962350e-30]
 [ 3.57221386e-30 -5.59646838e-30 -1.78610693e-30]
 [-2.38147591e-30 -7.38257532e-30  2.38147591e-31]
 [ 3.92943525e-30  4.16758284e-30 -2.02425452e-30]
 [-2.38147591e-30  6.90628013e-30  1.19073795e-30]
 [-1.42888554e-30 -1.04784940e-29 -3.81036145e-30]
 [-1.42888554e-30  7.14442772e-31  7.14442772e-31]
 [-9.52590363e-31 -4.76295182e-31 -2.85777109e-30]]
stress =  [-3.43418349e-15 -3.43418349e-15 -3.43418349e-15  1.29550116e-30
  2.92163815e-63 -2.89009647e-64]
energy per atom =  -8.469005141834392
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0