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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== 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 13:41:34 -63.527773 14.0345
BFGS: 1 13:41:34 -66.953227 2.3955
BFGS: 2 13:41:34 -67.025780 2.1520
BFGS: 3 13:41:34 -67.127654 1.9141
BFGS: 4 13:41:34 -67.222106 1.7441
BFGS: 5 13:41:34 -67.311807 1.6121
BFGS: 6 13:41:34 -67.397129 1.4947
BFGS: 7 13:41:34 -67.478077 1.3860
BFGS: 8 13:41:34 -67.554541 1.2827
BFGS: 9 13:41:34 -67.626395 1.1825
BFGS: 10 13:41:35 -67.693155 1.0834
BFGS: 11 13:41:35 -67.764709 0.9795
BFGS: 12 13:41:35 -67.820679 0.8799
BFGS: 13 13:41:35 -67.871598 0.7804
BFGS: 14 13:41:35 -67.917463 0.6812
BFGS: 15 13:41:35 -67.958295 0.5822
BFGS: 16 13:41:35 -67.994145 0.4837
BFGS: 17 13:41:35 -68.025097 0.4520
BFGS: 18 13:41:35 -68.051285 0.4494
BFGS: 19 13:41:35 -68.072911 0.4439
BFGS: 20 13:41:35 -68.090380 0.4347
BFGS: 21 13:41:35 -68.103965 0.4213
BFGS: 22 13:41:35 -68.114583 0.4017
BFGS: 23 13:41:35 -68.123675 0.3728
BFGS: 24 13:41:35 -68.133662 0.3281
BFGS: 25 13:41:35 -68.148125 0.2644
BFGS: 26 13:41:35 -68.167256 0.2725
BFGS: 27 13:41:35 -68.187558 0.3147
BFGS: 28 13:41:35 -68.208260 0.3512
BFGS: 29 13:41:35 -68.227694 0.3600
BFGS: 30 13:41:35 -68.243430 0.3273
BFGS: 31 13:41:36 -68.251559 0.2184
BFGS: 32 13:41:36 -68.252550 0.1524
BFGS: 33 13:41:36 -68.253397 0.0428
BFGS: 34 13:41:36 -68.253529 0.0220
BFGS: 35 13:41:36 -68.253590 0.0034
BFGS: 36 13:41:36 -68.253592 0.0016
BFGS: 37 13:41:36 -68.253592 0.0002
BFGS: 38 13:41:36 -68.253592 0.0000
BFGS: 39 13:41:36 -68.253592 0.0000
BFGS: 40 13:41:36 -68.253592 0.0000
BFGS: 41 13:41:36 -68.253592 0.0000
Minimization converged after 41 steps.
Maximum force component: 2.3064633442409102e-09 eV/Angstrom
Maximum stress component: 1.7284602446876479e-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 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 1.93149959e-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([[3.828927037916732, 6.352721275320524e-37, 1.3077943125755372e-37], [4.086140575397823e-37, 3.828927037916732, -8.291049056904672e-18], [1.3604376920634986e-50, -1.211871569260627e-17, 6.6152842754034396]])
forces = [[-2.34761649e-81 2.09124585e-48 -1.14155544e-30]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.35373784e-82 2.98749407e-49 -1.63079348e-31]
[-2.30646334e-09 -4.71951695e-31 6.52317393e-31]
[ 2.30646334e-09 7.55122712e-31 1.30463479e-30]
[-2.26536814e-30 2.30646334e-09 -4.99500205e-27]
[-2.26536814e-30 -2.30646334e-09 4.99761132e-27]
[ 2.30646334e-09 3.82674274e-46 7.87787183e-47]
[-2.30646334e-09 -3.82674274e-46 -7.87787183e-47]
[-3.77561356e-31 2.30646334e-09 -4.99500205e-27]
[ 7.55122712e-31 -2.30646334e-09 4.99434973e-27]]
stress = [-1.13083022e-10 -1.13083022e-10 -1.72846024e-10 1.16903399e-26
-8.28485525e-61 1.51517694e-63]
energy per atom = -5.595413523207874
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0