element(s):
['C']
AFLOW prototype label:
A_cI8_214_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1243']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  214
cell =  [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:30:45      -63.532851        12.786204
BFGS:    1 16:30:45      -65.082516         7.321871
BFGS:    2 16:30:45      -65.829760         3.027508
BFGS:    3 16:30:45      -66.042446         1.137543
BFGS:    4 16:30:45      -66.093276         0.552231
BFGS:    5 16:30:45      -66.119683         0.315398
BFGS:    6 16:30:45      -66.106753         0.841945
BFGS:    7 16:30:45      -66.124729         0.130249
BFGS:    8 16:30:45      -66.125392         0.037518
BFGS:    9 16:30:45      -66.125445         0.004057
BFGS:   10 16:30:45      -66.125446         0.000101
BFGS:   11 16:30:45      -66.125446         0.000000
BFGS:   12 16:30:45      -66.125446         0.000000
Minimization converged after 12 steps.
Maximum force component: 6.2431321862025216e-30 eV/Angstrom
Maximum stress component: 1.794836520985808e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.875 0.375 0.125]
 [0.625 0.625 0.625]
 [0.375 0.125 0.875]
 [0.125 0.875 0.375]]
cellpar =  Cell([[4.220858807010029, -2.8696352096109865e-33, -3.543707272587031e-33], [-7.095941920213805e-33, 4.220858807010029, -7.19132218703243e-19], [4.035436639642631e-33, -7.191322187032482e-19, 4.220858807010029]])
forces =  [[ 2.77472542e-30 -5.27197829e-30 -4.43956067e-30]
 [ 1.10989017e-30 -2.21978033e-30  3.78196862e-49]
 [ 3.81524745e-30  1.42204678e-30  2.93947474e-30]
 [ 3.32967050e-30  2.77472542e-30 -3.05219796e-30]
 [ 4.79294018e-63 -2.21978033e-30  1.10989017e-30]
 [ 2.77472542e-30 -2.77472542e-30 -2.21978033e-30]
 [ 6.24313219e-30  1.49141491e-30 -1.94230779e-30]
 [-1.10989017e-30 -1.66483525e-30 -2.21978033e-30]]
stress =  [ 1.79483652e-12  1.79483652e-12  1.79483652e-12 -2.91801156e-29
  3.68992499e-33 -9.36702758e-50]
energy per atom =  -8.162789297321906
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0