element(s):
['C', 'O']
AFLOW prototype label:
AB2_tI12_122_a_d
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9654', '1.5127099', '0.8349341']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'O']
representative atom coordinates = [[0. 0. 0. ]
[0.8349341 0.25 0.125 ]]
spacegroup = 122
cell = [[3.9654, 0, 0], [0, 3.9654, 0], [0, 0, 5.9985]]
=========================================
Step Time Energy fmax
BFGS: 0 14:33:22 -63.527773 14.034520
BFGS: 1 14:33:22 -66.953227 2.395519
BFGS: 2 14:33:22 -67.025780 2.151980
BFGS: 3 14:33:23 -67.127654 1.914073
BFGS: 4 14:33:23 -67.222106 1.744092
BFGS: 5 14:33:24 -67.311807 1.612127
BFGS: 6 14:33:24 -67.397129 1.494656
BFGS: 7 14:33:24 -67.478077 1.386036
BFGS: 8 14:33:25 -67.554541 1.282747
BFGS: 9 14:33:25 -67.626395 1.182550
BFGS: 10 14:33:26 -67.693155 1.083450
BFGS: 11 14:33:26 -67.764709 0.979542
BFGS: 12 14:33:26 -67.820679 0.879875
BFGS: 13 14:33:27 -67.871598 0.780438
BFGS: 14 14:33:27 -67.917463 0.681201
BFGS: 15 14:33:28 -67.958295 0.582240
BFGS: 16 14:33:28 -67.994145 0.483707
BFGS: 17 14:33:28 -68.025097 0.451972
BFGS: 18 14:33:29 -68.051285 0.449378
BFGS: 19 14:33:29 -68.072911 0.443895
BFGS: 20 14:33:29 -68.090380 0.434692
BFGS: 21 14:33:29 -68.103965 0.421305
BFGS: 22 14:33:30 -68.114583 0.401724
BFGS: 23 14:33:30 -68.123675 0.372756
BFGS: 24 14:33:30 -68.133662 0.328114
BFGS: 25 14:33:31 -68.148125 0.264373
BFGS: 26 14:33:31 -68.167256 0.272451
BFGS: 27 14:33:31 -68.187558 0.314663
BFGS: 28 14:33:31 -68.208260 0.351249
BFGS: 29 14:33:31 -68.227694 0.360022
BFGS: 30 14:33:32 -68.243430 0.327305
BFGS: 31 14:33:32 -68.251559 0.218380
BFGS: 32 14:33:32 -68.252550 0.152439
BFGS: 33 14:33:32 -68.253397 0.042816
BFGS: 34 14:33:32 -68.253529 0.022004
BFGS: 35 14:33:32 -68.253590 0.003441
BFGS: 36 14:33:32 -68.253592 0.001619
BFGS: 37 14:33:32 -68.253592 0.000184
BFGS: 38 14:33:32 -68.253592 0.000013
BFGS: 39 14:33:32 -68.253592 0.000001
BFGS: 40 14:33:32 -68.253592 0.000000
BFGS: 41 14:33:33 -68.253592 0.000000
Minimization converged after 41 steps.
Maximum force component: 2.306274403191649e-09 eV/Angstrom
Maximum stress component: 1.7283690525550062e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis = [[0.00000000e+00 1.40229551e-35 1.03257857e-33]
[5.00000000e-01 1.69006214e-32 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[8.18627630e-01 2.50000000e-01 1.25000000e-01]
[1.81372370e-01 7.50000000e-01 1.25000000e-01]
[2.50000000e-01 1.81372370e-01 8.75000000e-01]
[7.50000000e-01 8.18627630e-01 8.75000000e-01]
[6.81372370e-01 2.50000000e-01 6.25000000e-01]
[3.18627630e-01 7.50000000e-01 6.25000000e-01]
[7.50000000e-01 6.81372370e-01 3.75000000e-01]
[2.50000000e-01 3.18627630e-01 3.75000000e-01]]
cellpar = Cell([[3.8289270379167264, -2.0207959143341745e-36, -1.2972610287133844e-37], [2.3161326851040392e-36, 3.828927037916727, -1.4507359845144405e-17], [1.3757699223217255e-50, -2.1748908391899995e-17, 6.615284275403442]])
forces = [[-7.55122712e-31 4.28921589e-48 -1.30463479e-30]
[-1.72557339e-31 9.10707259e-68 5.84633523e-69]
[-3.77561356e-31 1.99265862e-67 1.27919814e-68]
[ 1.88780678e-31 -4.28921589e-48 1.30463479e-30]
[-2.30627440e-09 -4.53073627e-30 -3.26158696e-31]
[ 2.30627440e-09 3.77561356e-31 -3.26158696e-31]
[ 1.51024542e-30 2.30627440e-09 -8.73820586e-27]
[ 1.51024542e-30 -2.30627440e-09 8.73820586e-27]
[ 2.30627440e-09 -1.21825661e-45 3.26158696e-31]
[-2.30627440e-09 -3.02049085e-30 -2.96090942e-30]
[ 1.39507425e-45 2.30627440e-09 -8.73624890e-27]
[-1.51024542e-30 -2.30627440e-09 8.73885817e-27]]
stress = [-1.13073197e-10 -1.13073197e-10 -1.72836905e-10 -6.29877338e-26
-3.89300395e-33 -1.27736483e-48]
energy per atom = -5.595413523207886
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0