element(s):
['C', 'N']
AFLOW prototype label:
A3B2_cP20_221_j_g
Parameter names:
['a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0912', '0.25716395', '0.15598414']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'N']
representative atom coordinates = [[0.5 0.15598414 0.15598414]
[0.25716395 0.25716395 0.25716395]]
spacegroup = 221
cell = [[5.0912, 0, 0], [0, 5.0912, 0], [0, 0, 5.0912]]
=========================================
Step Time Energy fmax
BFGS: 0 15:15:49 -120.451339 10.468447
BFGS: 1 15:15:49 -122.340855 10.440707
BFGS: 2 15:15:49 -123.856549 10.278586
BFGS: 3 15:15:49 -125.384917 10.227547
BFGS: 4 15:15:50 -126.944409 10.628830
BFGS: 5 15:15:50 -128.623153 10.770129
BFGS: 6 15:15:50 -129.689114 12.117147
BFGS: 7 15:15:50 -131.281026 11.045937
BFGS: 8 15:15:51 -132.675370 8.372563
BFGS: 9 15:15:51 -133.735640 6.102001
BFGS: 10 15:15:52 -134.517455 4.301449
BFGS: 11 15:15:52 -135.057687 2.590979
BFGS: 12 15:15:52 -135.377074 1.013923
BFGS: 13 15:15:52 -135.492643 0.319405
BFGS: 14 15:15:53 -135.498986 0.152815
BFGS: 15 15:15:53 -135.502086 0.087918
BFGS: 16 15:15:53 -135.502264 0.033495
BFGS: 17 15:15:54 -135.502280 0.006446
BFGS: 18 15:15:54 -135.502280 0.000293
BFGS: 19 15:15:54 -135.502280 0.000001
BFGS: 20 15:15:54 -135.502280 0.000000
Minimization converged after 20 steps.
Maximum force component: 4.753256248863864e-09 eV/Angstrom
Maximum stress component: 4.268560800915802e-10 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']
basis = [[0.5 0.15147966 0.15147966]
[0.5 0.84852034 0.15147966]
[0.5 0.15147966 0.84852034]
[0.5 0.84852034 0.84852034]
[0.15147966 0.5 0.15147966]
[0.15147966 0.5 0.84852034]
[0.84852034 0.5 0.15147966]
[0.84852034 0.5 0.84852034]
[0.15147966 0.15147966 0.5 ]
[0.84852034 0.15147966 0.5 ]
[0.15147966 0.84852034 0.5 ]
[0.84852034 0.84852034 0.5 ]
[0.26126386 0.26126386 0.26126386]
[0.73873614 0.73873614 0.26126386]
[0.73873614 0.26126386 0.73873614]
[0.26126386 0.73873614 0.73873614]
[0.26126386 0.26126386 0.73873614]
[0.73873614 0.73873614 0.73873614]
[0.26126386 0.73873614 0.26126386]
[0.73873614 0.26126386 0.26126386]]
cellpar = Cell([[5.259062000806925, 8.831771780154835e-33, 7.13363769186484e-33], [3.427628053245789e-33, 5.259062000806925, 2.65390121966289e-18], [-7.098652092373649e-33, 2.653901219662892e-18, 5.259062000806925]])
forces = [[-3.31795251e-42 4.75325625e-09 4.75325625e-09]
[ 3.45722368e-31 -4.75325625e-09 4.75325625e-09]
[ 1.72861184e-31 4.75325625e-09 -4.75325625e-09]
[ 3.45722368e-31 -4.75325625e-09 -4.75325625e-09]
[ 4.75325625e-09 2.39867607e-27 4.75325625e-09]
[ 4.75325625e-09 -2.39908662e-27 -4.75325625e-09]
[-4.75325625e-09 2.39813588e-27 4.75325625e-09]
[-4.75325625e-09 -2.39856804e-27 -4.75325625e-09]
[ 4.75325625e-09 4.75325625e-09 2.39865447e-27]
[-4.75325625e-09 4.75325625e-09 2.39813588e-27]
[ 4.75325625e-09 -4.75325625e-09 -2.39917305e-27]
[-4.75325625e-09 -4.75325625e-09 -2.39865447e-27]
[ 2.60036572e-09 2.60036572e-09 2.60036572e-09]
[-2.60036572e-09 -2.60036572e-09 2.60036572e-09]
[-2.60036572e-09 2.60036572e-09 -2.60036572e-09]
[ 2.60036572e-09 -2.60036572e-09 -2.60036572e-09]
[ 2.60036572e-09 2.60036572e-09 -2.60036572e-09]
[-2.60036572e-09 -2.60036572e-09 -2.60036572e-09]
[ 2.60036572e-09 -2.60036572e-09 2.60036572e-09]
[-2.60036572e-09 2.60036572e-09 2.60036572e-09]]
stress = [-4.26856080e-10 -4.26856080e-10 -4.26856080e-10 3.99565669e-28
-4.75370910e-32 3.70231373e-51]
energy per atom = -6.671549988703122
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0