element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  227
cell =  [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:42:36      -52.170666        6.0980
BFGS:    1 16:42:36      -53.072981        5.9335
BFGS:    2 16:42:36      -53.950937        5.7734
BFGS:    3 16:42:36      -54.805276        5.6190
BFGS:    4 16:42:36      -55.637158        5.4756
BFGS:    5 16:42:36      -56.449586        5.3666
BFGS:    6 16:42:36      -57.252809        5.3744
BFGS:    7 16:42:36      -58.073072        5.5709
BFGS:    8 16:42:36      -58.855128        4.0937
BFGS:    9 16:42:36      -58.902300        4.2227
BFGS:   10 16:42:37      -59.043650        0.6158
BFGS:   11 16:42:37      -59.046661        0.0014
BFGS:   12 16:42:37      -59.046661        0.0000
BFGS:   13 16:42:37      -59.046661        0.0000
BFGS:   14 16:42:37      -59.046661        0.0000
BFGS:   15 16:42:37      -59.046661        0.0000
BFGS:   16 16:42:37      -59.046661        0.0000
Minimization converged after 16 steps.
Maximum force component: 4.1106944161125676e-19 eV/Angstrom
Maximum stress component: 9.509317644075106e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.875 0.375 0.625]
 [0.375 0.625 0.875]
 [0.625 0.875 0.375]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.125 0.625 0.625]
 [0.875 0.875 0.125]
 [0.375 0.125 0.375]
 [0.375 0.375 0.125]
 [0.875 0.125 0.875]
 [0.625 0.125 0.625]
 [0.125 0.875 0.875]
 [0.125 0.375 0.375]
 [0.625 0.625 0.125]]
cellpar =  Cell([[4.952175494701063, 4.0325720892346206e-33, 1.058988008048228e-32], [2.55150528183242e-32, 4.952175494701063, -2.253025902342528e-18], [4.84214976236417e-33, -2.2530259023425285e-18, 4.952175494701063]])
forces =  [[ 3.31585357e-20 -5.84370718e-20  1.13968471e-19]
 [ 4.09443193e-20 -7.42803632e-22 -2.61182865e-20]
 [-1.25697208e-51 -2.46086474e-19  1.11857488e-20]
 [ 5.36771206e-20 -2.66043860e-20  1.41794932e-20]
 [-4.47429952e-20 -2.88082188e-20  1.46707814e-19]
 [ 8.09498932e-20  4.47429952e-20 -1.88622966e-20]
 [-1.79051860e-19  9.21018472e-20 -4.47429952e-20]
 [ 1.55804427e-20 -4.47429952e-20  1.02677582e-19]
 [-1.23334077e-20  3.04249091e-20  1.42930985e-19]
 [-1.45414735e-19  3.93685925e-20 -8.82297785e-20]
 [ 5.59287441e-20 -2.81845505e-20 -2.07445665e-20]
 [ 1.18728422e-19 -1.84086266e-19 -8.94859905e-20]
 [ 2.33682746e-20 -4.68471504e-20  1.13752730e-19]
 [-4.11069442e-19 -1.11714116e-20  7.83002417e-20]
 [ 3.04929084e-19 -1.53117226e-19 -6.20623358e-20]
 [ 3.17910396e-20 -5.59287441e-20  9.92619144e-20]]
stress =  [ 9.50931764e-10  9.50931764e-10  9.50931764e-10 -4.32549662e-25
 -1.75673828e-27  7.72845249e-43]
energy per atom =  -3.5927400309853676
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0