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 16:36:29       -5.218593         3.696920
BFGS:    1 16:36:29       -3.686819        14.594572
BFGS:    2 16:36:29       -5.078657         8.766261
BFGS:    3 16:36:29       -4.431169         8.169841
BFGS:    4 16:36:29       -4.980118         6.483039
BFGS:    5 16:36:29       -4.324505        12.291835
BFGS:    6 16:36:29       -5.233591         2.694948
BFGS:    7 16:36:30       -5.150298         8.771181
BFGS:    8 16:36:30       -5.238564         0.778995
BFGS:    9 16:36:30       -5.238636         0.630599
BFGS:   10 16:36:30       -5.238833         0.029573
BFGS:   11 16:36:30       -5.238833         0.001327
BFGS:   12 16:36:30       -5.238833         0.000002
BFGS:   13 16:36:30       -5.238833         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.406525621380032e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[1.769315593403651, 3.1120598857656424e-33, 1.4823491613333697e-34], [1.1912227841169514e-32, 1.769315593403651, 2.143565860774539e-17], [-8.118376065197302e-33, 2.14356586077454e-17, 1.769315593403651]])
forces =  [[0. 0. 0.]]
stress =  [-1.40652562e-10 -1.40652562e-10 -1.40652562e-10 -1.01011300e-27
 -1.64058451e-34  1.20948625e-50]
energy per atom =  -5.141156976453889
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0