element(s):
['B']
AFLOW prototype label:
A_hR12_166_2h
Parameter names:
['a', 'c/a', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8988308', '2.5607033', '0.98974191', '0.34592194', '0.77898512', '0.36935047']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols = ['B', 'B']
representative atom coordinates = [[0.54793999 0.45206001 0.94180192]
[0.13654488 0.86345512 0.14244024]]
spacegroup = 166
cell = [[4.8988, 0, 0], [-2.4494, 4.2424852480592, 0], [0, 0, 12.5445]]
=========================================
Step Time Energy fmax
BFGS: 0 15:54:06 -249.078131 3.792466
BFGS: 1 15:54:07 -251.851851 1.852860
BFGS: 2 15:54:07 -251.121932 3.565088
BFGS: 3 15:54:08 -252.323603 0.443631
BFGS: 4 15:54:08 -252.359161 0.233029
BFGS: 5 15:54:09 -252.401519 0.364656
BFGS: 6 15:54:10 -252.424385 0.292798
BFGS: 7 15:54:11 -252.438059 0.185063
BFGS: 8 15:54:12 -252.445445 0.130539
BFGS: 9 15:54:13 -252.448797 0.143193
BFGS: 10 15:54:14 -252.452588 0.170374
BFGS: 11 15:54:14 -252.459134 0.205467
BFGS: 12 15:54:15 -252.469317 0.235127
BFGS: 13 15:54:16 -252.482245 0.256783
BFGS: 14 15:54:17 -252.495833 0.324668
BFGS: 15 15:54:18 -252.509942 0.375634
BFGS: 16 15:54:19 -252.525262 0.393328
BFGS: 17 15:54:20 -252.543133 0.366467
BFGS: 18 15:54:20 -252.565271 0.285775
BFGS: 19 15:54:21 -252.589848 0.278627
BFGS: 20 15:54:21 -252.607393 0.311149
BFGS: 21 15:54:23 -252.620548 0.251166
BFGS: 22 15:54:24 -252.623896 0.227033
BFGS: 23 15:54:25 -252.625780 0.182924
BFGS: 24 15:54:26 -252.628824 0.181316
BFGS: 25 15:54:26 -252.636540 0.176668
BFGS: 26 15:54:27 -252.646920 0.185573
BFGS: 27 15:54:27 -252.658409 0.195067
BFGS: 28 15:54:28 -252.670499 0.204204
BFGS: 29 15:54:28 -252.683010 0.211300
BFGS: 30 15:54:29 -252.695686 0.213251
BFGS: 31 15:54:29 -252.708365 0.212455
BFGS: 32 15:54:29 -252.720892 0.209073
BFGS: 33 15:54:30 -252.733146 0.204007
BFGS: 34 15:54:30 -252.745026 0.197490
BFGS: 35 15:54:31 -252.756451 0.189945
BFGS: 36 15:54:31 -252.767358 0.181535
BFGS: 37 15:54:32 -252.777698 0.172473
BFGS: 38 15:54:32 -252.787431 0.162855
BFGS: 39 15:54:32 -252.796528 0.152789
BFGS: 40 15:54:33 -252.804966 0.142324
BFGS: 41 15:54:33 -252.812725 0.131514
BFGS: 42 15:54:34 -252.819791 0.120376
BFGS: 43 15:54:34 -252.826151 0.108932
BFGS: 44 15:54:35 -252.831794 0.097176
BFGS: 45 15:54:35 -252.836711 0.085103
BFGS: 46 15:54:36 -252.840893 0.072685
BFGS: 47 15:54:36 -252.844334 0.059881
BFGS: 48 15:54:36 -252.847024 0.046617
BFGS: 49 15:54:37 -252.848958 0.032766
BFGS: 50 15:54:37 -252.850125 0.018059
BFGS: 51 15:54:37 -252.850516 0.002089
BFGS: 52 15:54:38 -252.850516 0.000537
BFGS: 53 15:54:38 -252.850516 0.000258
BFGS: 54 15:54:39 -252.850516 0.000194
BFGS: 55 15:54:39 -252.850516 0.000094
BFGS: 56 15:54:40 -252.850516 0.000007
BFGS: 57 15:54:40 -252.850516 0.000001
BFGS: 58 15:54:41 -252.850516 0.000000
BFGS: 59 15:54:41 -252.850516 0.000000
Minimization converged after 59 steps.
Maximum force component: 3.017472676686453e-09 eV/Angstrom
Maximum stress component: 6.81621256788177e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B']
basis = [[0.54110438 0.45889562 0.93685109]
[0.54110438 0.08220876 0.93685109]
[0.91779124 0.45889562 0.93685109]
[0.45889562 0.54110438 0.06314891]
[0.08220876 0.54110438 0.06314891]
[0.45889562 0.91779124 0.06314891]
[0.20777105 0.79222895 0.27018443]
[0.20777105 0.41554209 0.27018443]
[0.58445791 0.79222895 0.27018443]
[0.12556229 0.87443771 0.39648224]
[0.74887543 0.87443771 0.39648224]
[0.12556229 0.25112457 0.39648224]
[0.87443771 0.12556229 0.60351776]
[0.87443771 0.74887543 0.60351776]
[0.25112457 0.12556229 0.60351776]
[0.79222895 0.20777105 0.72981557]
[0.41554209 0.20777105 0.72981557]
[0.79222895 0.58445791 0.72981557]
[0.12728648 0.87271352 0.14148491]
[0.12728648 0.25457296 0.14148491]
[0.74542704 0.87271352 0.14148491]
[0.87271352 0.12728648 0.85851509]
[0.25457296 0.12728648 0.85851509]
[0.87271352 0.74542704 0.85851509]
[0.79395315 0.20604685 0.47481824]
[0.79395315 0.58790629 0.47481824]
[0.41209371 0.20604685 0.47481824]
[0.53938019 0.46061981 0.19184843]
[0.92123963 0.46061981 0.19184843]
[0.53938019 0.07876037 0.19184843]
[0.46061981 0.53938019 0.80815157]
[0.46061981 0.92123963 0.80815157]
[0.07876037 0.53938019 0.80815157]
[0.20604685 0.79395315 0.52518176]
[0.58790629 0.79395315 0.52518176]
[0.20604685 0.41209371 0.52518176]]
cellpar = Cell([[4.715275835678059, 2.436050380869638e-17, 1.7104524412168486e-16], [-2.357637917839029, 4.083548659548099, 3.638315535267173e-16], [1.7281317039582023e-17, 1.7743934612582394e-15, 12.91799377697004]])
forces = [[-1.69202814e-09 9.76892902e-10 9.40634449e-10]
[-2.82171607e-25 -1.95378580e-09 9.40634449e-10]
[ 1.69202814e-09 9.76892902e-10 9.40634449e-10]
[ 1.69202814e-09 -9.76892902e-10 -9.40634449e-10]
[-1.69202814e-09 -9.76892902e-10 -9.40634449e-10]
[ 3.83975601e-26 1.95378580e-09 -9.40634449e-10]
[-1.69202814e-09 9.76892902e-10 9.40634449e-10]
[-5.25945654e-25 -1.95378580e-09 9.40634449e-10]
[ 1.69202814e-09 9.76892902e-10 9.40634449e-10]
[ 1.69202814e-09 -9.76892902e-10 -9.40634449e-10]
[-1.69202814e-09 -9.76892902e-10 -9.40634449e-10]
[ 4.88966760e-25 1.95378580e-09 -9.40634449e-10]
[-1.69202814e-09 9.76892902e-10 9.40634449e-10]
[ 1.31418699e-25 -1.95378580e-09 9.40634449e-10]
[ 1.69202814e-09 9.76892902e-10 9.40634449e-10]
[ 1.69202814e-09 -9.76892902e-10 -9.40634449e-10]
[-1.69202814e-09 -9.76892902e-10 -9.40634449e-10]
[-1.31418699e-25 1.95378580e-09 -9.40634449e-10]
[-2.61320799e-09 1.50873634e-09 1.33423497e-09]
[-2.63345404e-25 -3.01747268e-09 1.33423497e-09]
[ 2.61320799e-09 1.50873634e-09 1.33423497e-09]
[ 2.61320799e-09 -1.50873634e-09 -1.33423497e-09]
[-2.61320799e-09 -1.50873634e-09 -1.33423497e-09]
[ 7.50893498e-25 3.01747268e-09 -1.33423497e-09]
[-2.61320799e-09 1.50873634e-09 1.33423497e-09]
[-5.44098345e-25 -3.01747268e-09 1.33423497e-09]
[ 2.61320799e-09 1.50873634e-09 1.33423497e-09]
[ 2.61320799e-09 -1.50873634e-09 -1.33423497e-09]
[-2.61320799e-09 -1.50873634e-09 -1.33423497e-09]
[ 2.63345404e-25 3.01747268e-09 -1.33423497e-09]
[-2.61320799e-09 1.50873634e-09 1.33423497e-09]
[-7.13914604e-25 -3.01747268e-09 1.33423497e-09]
[ 2.61320799e-09 1.50873634e-09 1.33423497e-09]
[ 2.61320799e-09 -1.50873634e-09 -1.33423497e-09]
[-2.61320799e-09 -1.50873634e-09 -1.33423497e-09]
[ 7.50893498e-25 3.01747268e-09 -1.33423497e-09]]
stress = [-4.95885017e-10 -4.95885017e-10 -6.81621257e-10 -9.66877971e-25
-3.59125446e-25 1.88409333e-25]
energy per atom = -6.872359069779076
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0