element(s):
['C']
AFLOW prototype label:
A_cP1_221_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['1.774']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0 0 0]]
spacegroup =  221
cell =  [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:41:47       -5.218593         3.696920
BFGS:    1 10:41:47       -3.686819        14.594572
BFGS:    2 10:41:47       -5.078657         8.766261
BFGS:    3 10:41:47       -4.431169         8.169841
BFGS:    4 10:41:47       -4.980118         6.483039
BFGS:    5 10:41:47       -4.324505        12.291835
BFGS:    6 10:41:47       -5.233591         2.694948
BFGS:    7 10:41:47       -5.150298         8.771181
BFGS:    8 10:41:47       -5.238564         0.778996
BFGS:    9 10:41:47       -5.238636         0.630601
BFGS:   10 10:41:47       -5.238833         0.029574
BFGS:   11 10:41:48       -5.238833         0.001328
BFGS:   12 10:41:48       -5.238833         0.000002
BFGS:   13 10:41:48       -5.238833         0.000001
BFGS:   14 10:41:48       -5.238833         0.000001
BFGS:   15 10:41:48       -5.238833         0.000001
BFGS:   16 10:41:48       -5.238833         0.000001
BFGS:   17 10:41:48       -5.238833         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1833458200443358e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[1.7693155934040472, 5.763931040636105e-33, -3.447165585608103e-33], [8.361681062458199e-33, 1.7693155934040472, 2.2351354497128526e-17], [3.5695167680079865e-33, 2.2351354497128523e-17, 1.7693155934040472]])
forces =  [[0. 0. 0.]]
stress =  [-1.18334582e-11 -1.18334582e-11 -1.18334582e-11  9.61929438e-30
  2.73528171e-59  1.96186180e-59]
energy per atom =  -5.141156976453855
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0