element(s):
['C', 'N']
AFLOW prototype label:
A3B4_cI28_220_a_c
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4491', '0.21602395']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'N']
representative atom coordinates = [[0.375 0. 0.25 ]
[0.21602395 0.21602395 0.21602395]]
spacegroup = 220
cell = [[5.4491, 0, 0], [0, 5.4491, 0], [0, 0, 5.4491]]
=========================================
Step Time Energy fmax
BFGS: 0 01:30:22 -152.386241 10.0392
BFGS: 1 01:30:22 -154.003130 10.1143
BFGS: 2 01:30:22 -155.675014 10.5475
BFGS: 3 01:30:22 -157.508836 11.9251
BFGS: 4 01:30:22 -159.691518 14.0952
BFGS: 5 01:30:22 -161.948818 11.0053
BFGS: 6 01:30:22 -163.018888 2.4000
BFGS: 7 01:30:22 -163.144432 1.0619
BFGS: 8 01:30:23 -163.290205 0.3427
BFGS: 9 01:30:23 -163.315552 0.5957
BFGS: 10 01:30:23 -163.325887 0.5106
BFGS: 11 01:30:23 -163.335335 0.1398
BFGS: 12 01:30:23 -163.336001 0.0040
BFGS: 13 01:30:23 -163.336011 0.0007
BFGS: 14 01:30:23 -163.336012 0.0000
BFGS: 15 01:30:23 -163.336012 0.0000
BFGS: 16 01:30:24 -163.336012 0.0000
Minimization converged after 16 steps.
Maximum force component: 4.972970146710186e-11 eV/Angstrom
Maximum stress component: 2.1935002831070634e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis = [[0.375 0. 0.25 ]
[0.125 0. 0.75 ]
[0.625 0.5 0.25 ]
[0.875 0.5 0.75 ]
[0.25 0.375 0. ]
[0.75 0.125 0. ]
[0.25 0.625 0.5 ]
[0.75 0.875 0.5 ]
[0. 0.25 0.375 ]
[0. 0.75 0.125 ]
[0.5 0.25 0.625 ]
[0.5 0.75 0.875 ]
[0.21573523 0.21573523 0.21573523]
[0.28426477 0.78426477 0.71573523]
[0.78426477 0.71573523 0.28426477]
[0.71573523 0.28426477 0.78426477]
[0.46573523 0.46573523 0.46573523]
[0.03426477 0.53426477 0.96573523]
[0.96573523 0.03426477 0.53426477]
[0.53426477 0.96573523 0.03426477]
[0.71573523 0.71573523 0.71573523]
[0.78426477 0.28426477 0.21573523]
[0.28426477 0.21573523 0.78426477]
[0.21573523 0.78426477 0.28426477]
[0.96573523 0.96573523 0.96573523]
[0.53426477 0.03426477 0.46573523]
[0.46573523 0.53426477 0.03426477]
[0.03426477 0.46573523 0.53426477]]
cellpar = Cell([[5.521047457673995, -7.060936214568128e-33, 4.2396948372157565e-33], [7.81954403153988e-33, 5.521047457673995, -9.062374397865925e-19], [2.790156810328798e-33, -9.062374397865873e-19, 5.521047457673995]])
forces = [[ 2.90355900e-30 -1.81472437e-31 2.97873036e-50]
[-7.25889749e-31 -7.25889749e-31 -9.07362187e-31]
[-4.35533850e-30 3.62944875e-31 3.62944875e-31]
[-3.62944875e-31 -5.95746073e-50 3.62944875e-31]
[ 5.69070523e-63 3.62944875e-30 1.08883462e-30]
[-7.25889749e-31 -1.79487583e-30 4.99049203e-31]
[ 3.62944875e-31 9.07362187e-31 3.62944875e-31]
[-1.81472437e-31 7.25889749e-31 1.08883462e-30]
[ 2.17766925e-30 -4.17022251e-49 2.54061412e-30]
[ 3.62944875e-31 2.17766925e-30 1.81472437e-30]
[ 1.81472437e-31 3.62944875e-31 2.90355900e-30]
[ 1.27030706e-30 -2.08511125e-49 1.27030706e-30]
[ 4.97297015e-11 4.97297015e-11 4.97297015e-11]
[-4.97297015e-11 -4.97297015e-11 4.97297015e-11]
[-4.97297015e-11 4.97297015e-11 -4.97297015e-11]
[ 4.97297015e-11 -4.97297015e-11 -4.97297015e-11]
[ 4.97297015e-11 4.97297015e-11 4.97297015e-11]
[-4.97297015e-11 -4.97297015e-11 4.97297015e-11]
[ 4.97297015e-11 -4.97297015e-11 -4.97297015e-11]
[-4.97297015e-11 4.97297015e-11 -4.97297015e-11]
[ 4.97297015e-11 4.97297015e-11 4.97297015e-11]
[-4.97297015e-11 -4.97297015e-11 4.97297015e-11]
[-4.97297015e-11 4.97297015e-11 -4.97297015e-11]
[ 4.97297015e-11 -4.97297015e-11 -4.97297015e-11]
[ 4.97297015e-11 4.97297015e-11 4.97297015e-11]
[-4.97297015e-11 -4.97297015e-11 4.97297015e-11]
[ 4.97297015e-11 -4.97297015e-11 -4.97297015e-11]
[-4.97297015e-11 4.97297015e-11 -4.97297015e-11]]
stress = [-2.19350028e-11 -2.19350028e-11 -2.19350028e-11 9.37861137e-28
8.62653162e-33 -2.28905520e-48]
energy per atom = -5.729576756439423
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0