element(s):
['B', 'C']
AFLOW prototype label:
AB7_hR8_160_a_7a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5374031', '10.061618', '0.80236635', '0.91079565', '0.73917695', '0.55622539', '0.49729438', '0.38542177', '0.32475889', '0.97114062']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.80236635]
[0. 0. 0.91079565]
[0. 0. 0.73917695]
[0. 0. 0.55622539]
[0. 0. 0.49729438]
[0. 0. 0.38542177]
[0. 0. 0.32475889]
[0. 0. 0.97114062]]
spacegroup = 160
cell = [[2.5374, 0, 0], [-1.2687, 2.1974528595626, 0], [0, 0, 25.5304]]
=========================================
Step Time Energy fmax
BFGS: 0 18:00:09 -192.893255 7.117827
BFGS: 1 18:00:10 -194.543556 7.387377
BFGS: 2 18:00:10 -196.480505 5.359463
BFGS: 3 18:00:11 -197.215859 4.562216
BFGS: 4 18:00:12 -197.560027 4.046440
BFGS: 5 18:00:12 -195.549371 8.400759
BFGS: 6 18:00:13 -197.530210 4.192200
BFGS: 7 18:00:13 -196.344535 10.542515
BFGS: 8 18:00:14 -197.687513 3.223860
BFGS: 9 18:00:15 -197.434785 5.701662
BFGS: 10 18:00:17 -197.769822 2.529015
BFGS: 11 18:00:18 -197.458420 4.915335
BFGS: 12 18:00:19 -197.870351 1.591607
BFGS: 13 18:00:19 -197.881875 1.099245
BFGS: 14 18:00:20 -197.911482 0.529312
BFGS: 15 18:00:20 -197.921262 0.790303
BFGS: 16 18:00:21 -197.927131 0.367248
BFGS: 17 18:00:22 -197.932014 0.350807
BFGS: 18 18:00:23 -197.935165 0.406302
BFGS: 19 18:00:24 -197.939482 0.477365
BFGS: 20 18:00:25 -197.811721 3.859661
BFGS: 21 18:00:26 -197.944403 0.389111
BFGS: 22 18:00:27 -197.947901 0.385860
BFGS: 23 18:00:28 -197.952849 0.759502
BFGS: 24 18:00:28 -197.956986 0.312952
BFGS: 25 18:00:29 -197.956429 0.494212
BFGS: 26 18:00:30 -197.958667 0.084489
BFGS: 27 18:00:31 -197.959022 0.069185
BFGS: 28 18:00:31 -197.959184 0.058509
BFGS: 29 18:00:32 -197.959319 0.082569
BFGS: 30 18:00:33 -197.959535 0.098637
BFGS: 31 18:00:33 -197.960493 0.134507
BFGS: 32 18:00:34 -197.961441 0.149691
BFGS: 33 18:00:35 -197.962040 0.078872
BFGS: 34 18:00:36 -197.962159 0.014715
BFGS: 35 18:00:37 -197.962168 0.006285
BFGS: 36 18:00:38 -197.962168 0.002364
BFGS: 37 18:00:39 -197.962168 0.000446
BFGS: 38 18:00:40 -197.962168 0.000058
BFGS: 39 18:00:41 -197.962168 0.000005
BFGS: 40 18:00:42 -197.962168 0.000014
BFGS: 41 18:00:43 -197.962168 0.000002
BFGS: 42 18:00:44 -197.962168 0.000002
BFGS: 43 18:00:44 -197.962168 0.000001
BFGS: 44 18:00:45 -197.962168 0.000001
BFGS: 45 18:00:46 -197.962168 0.000012
BFGS: 46 18:00:47 -197.962168 0.000003
BFGS: 47 18:00:48 -197.962168 0.000011
BFGS: 48 18:00:48 -197.962168 0.000004
BFGS: 49 18:00:49 -197.962168 0.000010
BFGS: 50 18:00:50 -197.962168 0.000009
BFGS: 51 18:00:51 -197.962168 0.000013
BFGS: 52 18:00:53 -197.962168 0.000005
BFGS: 53 18:00:54 -197.962168 0.000010
BFGS: 54 18:00:54 -197.962168 0.000005
BFGS: 55 18:00:55 -197.962168 0.000005
BFGS: 56 18:00:56 -197.962168 0.000009
BFGS: 57 18:00:56 -197.962168 0.000009
BFGS: 58 18:00:57 -197.962168 0.000015
BFGS: 59 18:00:59 -197.962168 0.000008
BFGS: 60 18:01:00 -197.962168 0.000001
BFGS: 61 18:01:01 -197.962168 0.000000
BFGS: 62 18:01:03 -197.962168 0.000000
BFGS: 63 18:01:04 -197.962168 0.000013
BFGS: 64 18:01:05 -197.962168 0.000014
BFGS: 65 18:01:06 -197.962168 0.000007
BFGS: 66 18:01:07 -197.962168 0.000000
BFGS: 67 18:01:08 -197.962168 0.000000
BFGS: 68 18:01:08 -197.962168 0.000000
BFGS: 69 18:01:09 -197.962168 0.000000
BFGS: 70 18:01:10 -197.962168 0.000000
Minimization converged after 70 steps.
Maximum force component: 8.917416279326101e-09 eV/Angstrom
Maximum stress component: 1.5869556223513515e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0. 0. 0.80280332]
[0.66666667 0.33333333 0.13613665]
[0.33333333 0.66666667 0.46946999]
[0. 0. 0.90868771]
[0.66666667 0.33333333 0.24202104]
[0.33333333 0.66666667 0.57535438]
[0. 0. 0.74003577]
[0.66666667 0.33333333 0.0733691 ]
[0.33333333 0.66666667 0.40670243]
[0. 0. 0.55257393]
[0.66666667 0.33333333 0.88590726]
[0.33333333 0.66666667 0.21924059]
[0. 0. 0.49953418]
[0.66666667 0.33333333 0.83286752]
[0.33333333 0.66666667 0.16620085]
[0. 0. 0.38772643]
[0.66666667 0.33333333 0.72105977]
[0.33333333 0.66666667 0.0543931 ]
[0. 0. 0.32463666]
[0.66666667 0.33333333 0.65796999]
[0.33333333 0.66666667 0.99130332]
[0. 0. 0.971182 ]
[0.66666667 0.33333333 0.30451534]
[0.33333333 0.66666667 0.63784867]]
cellpar = Cell([[2.555536007518305, 1.1500271511030679e-18, 1.9135306215596117e-17], [-1.2777680037591526, 2.2131591027967126, 5.20763663561701e-17], [1.9368560799487934e-16, 7.194953778194552e-16, 25.581392149915512]])
forces = [[-2.59658898e-26 -9.64570259e-26 -3.42949390e-09]
[-2.59658898e-26 -9.64570259e-26 -3.42949390e-09]
[-2.59658898e-26 -9.64570259e-26 -3.42949390e-09]
[-3.35722543e-27 -1.24712838e-26 -4.43411884e-10]
[-3.35722543e-27 -1.24712838e-26 -4.43411884e-10]
[-3.35722543e-27 -1.24712838e-26 -4.43411884e-10]
[-5.73719062e-26 -2.13122811e-25 -7.57750276e-09]
[-5.73719062e-26 -2.13122811e-25 -7.57750276e-09]
[-5.73719062e-26 -2.13122811e-25 -7.57750276e-09]
[-2.27641723e-27 -8.45621338e-27 -3.00658402e-10]
[-2.27638923e-27 -8.45623763e-27 -3.00658402e-10]
[-2.27638923e-27 -8.45623763e-27 -3.00658402e-10]
[ 6.75169689e-26 2.50808763e-25 8.91741628e-09]
[ 6.75169479e-26 2.50808763e-25 8.91741628e-09]
[ 6.75170249e-26 2.50808763e-25 8.91741628e-09]
[ 1.78984950e-26 6.64885974e-26 2.36397750e-09]
[ 1.78984950e-26 6.64885974e-26 2.36397750e-09]
[ 1.78984950e-26 6.64885974e-26 2.36397750e-09]
[ 8.03647087e-27 2.98535534e-26 1.06143205e-09]
[ 8.03647087e-27 2.98535534e-26 1.06143205e-09]
[ 8.03647087e-27 2.98535534e-26 1.06143205e-09]
[-4.48089177e-27 -1.66429934e-26 -5.91763067e-10]
[-4.48089177e-27 -1.66429934e-26 -5.91763067e-10]
[-4.48133977e-27 -1.66429934e-26 -5.91763067e-10]]
stress = [-4.75208911e-12 -4.75208911e-12 -1.58695562e-10 4.98623112e-26
-7.72522660e-26 2.26627762e-27]
energy per atom = -8.076612459091425
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0