element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hR18_166_def_h
Parameter names:
['a', 'c/a', 'x3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Si']
representative atom coordinates = [[0.5 0. 0.5 ]
[0.5 0. 0. ]
[0.17719566 0. 0. ]
[0.54042428 0.45957572 0.26582439]]
spacegroup = 166
cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]]
=========================================
Step Time Energy fmax
BFGS: 0 10:25:04 -346.504996 2.267575
BFGS: 1 10:25:05 -347.378878 0.595341
BFGS: 2 10:25:05 -347.481917 0.531069
BFGS: 3 10:25:06 -347.510140 0.511233
BFGS: 4 10:25:06 -347.611074 0.433101
BFGS: 5 10:25:07 -347.680507 0.365857
BFGS: 6 10:25:07 -347.721104 0.308754
BFGS: 7 10:25:08 -347.732230 0.294290
BFGS: 8 10:25:08 -347.739302 0.292869
BFGS: 9 10:25:09 -347.750383 0.291105
BFGS: 10 10:25:09 -347.769951 0.281007
BFGS: 11 10:25:09 -347.789345 0.325131
BFGS: 12 10:25:10 -347.809097 0.338467
BFGS: 13 10:25:11 -347.828633 0.330309
BFGS: 14 10:25:11 -347.847224 0.307021
BFGS: 15 10:25:12 -347.864173 0.272818
BFGS: 16 10:25:12 -347.878897 0.230694
BFGS: 17 10:25:13 -347.890957 0.182778
BFGS: 18 10:25:13 -347.900047 0.130541
BFGS: 19 10:25:14 -347.905980 0.095741
BFGS: 20 10:25:15 -347.908696 0.072844
BFGS: 21 10:25:15 -347.909031 0.065989
BFGS: 22 10:25:16 -347.909362 0.064813
BFGS: 23 10:25:17 -347.910649 0.072560
BFGS: 24 10:25:17 -347.913278 0.100912
BFGS: 25 10:25:18 -347.916675 0.134448
BFGS: 26 10:25:18 -347.920736 0.156090
BFGS: 27 10:25:19 -347.925246 0.168629
BFGS: 28 10:25:19 -347.930020 0.174013
BFGS: 29 10:25:20 -347.934897 0.173616
BFGS: 30 10:25:21 -347.939735 0.168481
BFGS: 31 10:25:21 -347.944409 0.159441
BFGS: 32 10:25:21 -347.948807 0.147175
BFGS: 33 10:25:22 -347.952831 0.132235
BFGS: 34 10:25:22 -347.956399 0.115062
BFGS: 35 10:25:23 -347.959443 0.095991
BFGS: 36 10:25:23 -347.961903 0.075262
BFGS: 37 10:25:24 -347.963729 0.053010
BFGS: 38 10:25:25 -347.964877 0.029214
BFGS: 39 10:25:26 -347.965297 0.003410
BFGS: 40 10:25:26 -347.965299 0.001571
BFGS: 41 10:25:27 -347.965300 0.000415
BFGS: 42 10:25:27 -347.965300 0.000054
BFGS: 43 10:25:28 -347.965300 0.000021
BFGS: 44 10:25:28 -347.965300 0.000004
BFGS: 45 10:25:29 -347.965300 0.000002
BFGS: 46 10:25:30 -347.965300 0.000001
BFGS: 47 10:25:31 -347.965300 0.000000
BFGS: 48 10:25:31 -347.965300 0.000000
BFGS: 49 10:25:32 -347.965300 0.000000
Minimization converged after 49 steps.
Maximum force component: 6.161218348975282e-09 eV/Angstrom
Maximum stress component: 9.594839275742464e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.66666667e-01 3.33333333e-01 8.33333333e-01]
[6.66666667e-01 8.33333333e-01 8.33333333e-01]
[1.66666667e-01 8.33333333e-01 8.33333333e-01]
[8.33333333e-01 6.66666667e-01 1.66666667e-01]
[3.33333333e-01 1.66666667e-01 1.66666667e-01]
[8.33333333e-01 1.66666667e-01 1.66666667e-01]
[5.00000000e-01 5.66885304e-32 0.00000000e+00]
[1.00000000e+00 5.00000000e-01 4.38788643e-17]
[5.00000000e-01 5.00000000e-01 4.38788643e-17]
[1.66666667e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 8.33333333e-01 3.33333333e-01]
[1.66666667e-01 8.33333333e-01 3.33333333e-01]
[8.33333333e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 1.66666667e-01 6.66666667e-01]
[8.33333333e-01 1.66666667e-01 6.66666667e-01]
[1.74716323e-01 0.00000000e+00 0.00000000e+00]
[1.00000000e+00 1.74716323e-01 0.00000000e+00]
[8.25283677e-01 8.25283677e-01 4.38788643e-17]
[8.41382990e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 5.08049656e-01 3.33333333e-01]
[4.91950344e-01 1.58617010e-01 3.33333333e-01]
[5.08049656e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 8.41382990e-01 6.66666667e-01]
[1.58617010e-01 4.91950344e-01 6.66666667e-01]
[8.25283677e-01 0.00000000e+00 7.34993003e-33]
[1.00000000e+00 8.25283677e-01 4.38788643e-17]
[1.74716323e-01 1.74716323e-01 0.00000000e+00]
[4.91950344e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 1.58617010e-01 3.33333333e-01]
[8.41382990e-01 5.08049656e-01 3.33333333e-01]
[1.58617010e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 4.91950344e-01 6.66666667e-01]
[5.08049656e-01 8.41382990e-01 6.66666667e-01]
[5.39855199e-01 4.60144801e-01 2.58199852e-01]
[5.39855199e-01 7.97103986e-02 2.58199852e-01]
[9.20289601e-01 4.60144801e-01 2.58199852e-01]
[4.60144801e-01 5.39855199e-01 7.41800148e-01]
[7.97103986e-02 5.39855199e-01 7.41800148e-01]
[4.60144801e-01 9.20289601e-01 7.41800148e-01]
[2.06521866e-01 7.93478134e-01 5.91533185e-01]
[2.06521866e-01 4.13043732e-01 5.91533185e-01]
[5.86956268e-01 7.93478134e-01 5.91533185e-01]
[1.26811467e-01 8.73188533e-01 7.51334812e-02]
[7.46377065e-01 8.73188533e-01 7.51334812e-02]
[1.26811467e-01 2.53622935e-01 7.51334812e-02]
[8.73188533e-01 1.26811467e-01 9.24866519e-01]
[8.73188533e-01 7.46377065e-01 9.24866519e-01]
[2.53622935e-01 1.26811467e-01 9.24866519e-01]
[7.93478134e-01 2.06521866e-01 4.08466815e-01]
[4.13043732e-01 2.06521866e-01 4.08466815e-01]
[7.93478134e-01 5.86956268e-01 4.08466815e-01]]
cellpar = Cell([[14.499286047778162, 1.5225622045406512e-17, 1.1137231642859323e-18], [-7.249643023889081, 12.556750054113163, 2.0299845984753914e-18], [3.8528708711791895e-19, 1.8016329596387897e-16, 5.2144722105841455]])
forces = [[-6.75417601e-50 -3.15830624e-47 -9.14109615e-31]
[-1.11201999e-30 -2.75153589e-31 -1.42101837e-49]
[-1.58859999e-31 2.75153589e-31 -1.37116442e-30]
[ 3.17719998e-31 -5.50307179e-31 4.57054808e-31]
[ 1.11201999e-30 -2.75153589e-31 -1.82821923e-30]
[-1.51968960e-49 -7.10618904e-47 -2.05674663e-30]
[-6.75417601e-50 -3.15830624e-47 -9.14109615e-31]
[-1.11201999e-30 -2.75153589e-31 -1.42101837e-49]
[-1.58859999e-31 2.75153589e-31 -1.37116442e-30]
[-1.03258999e-30 2.20122871e-30 6.28450360e-31]
[ 1.46945499e-30 -4.81518781e-31 4.57054808e-31]
[ 3.17719998e-31 -5.50307179e-31 -9.14109615e-31]
[-6.35439995e-31 2.75153589e-30 5.18040913e-49]
[ 3.41548998e-30 6.87883973e-31 -4.57054808e-31]
[ 1.48931249e-31 -9.63037563e-31 3.42791106e-31]
[-9.53159993e-31 2.20122871e-30 4.57054808e-31]
[ 1.50916999e-30 -4.12730384e-31 4.57054808e-31]
[ 3.17719998e-31 -5.50307179e-31 -9.14109615e-31]
[-7.78624816e-10 -8.22032176e-28 -6.16361637e-29]
[ 3.89312408e-10 -6.74308871e-10 -1.10154652e-28]
[ 3.89312408e-10 6.74308871e-10 1.68591432e-28]
[-7.78624816e-10 -8.19830947e-28 -5.93508896e-29]
[ 3.89312408e-10 -6.74308871e-10 -1.10840234e-28]
[ 3.89312408e-10 6.74308871e-10 1.68819959e-28]
[-7.78624816e-10 -8.23132790e-28 -6.16361637e-29]
[ 3.89312408e-10 -6.74308871e-10 -1.10040388e-28]
[ 3.89312408e-10 6.74308871e-10 1.68591432e-28]
[ 7.78624816e-10 8.16529104e-28 5.93508896e-29]
[-3.89312408e-10 6.74308871e-10 1.09669031e-28]
[-3.89312408e-10 -6.74308871e-10 -1.67677322e-28]
[ 7.78624816e-10 8.22032176e-28 5.95794170e-29]
[-3.89312408e-10 6.74308871e-10 1.09240542e-28]
[-3.89312408e-10 -6.74308871e-10 -1.68819959e-28]
[ 7.78624816e-10 8.15428490e-28 5.91223622e-29]
[-3.89312408e-10 6.74308871e-10 1.09469070e-28]
[-3.89312408e-10 -6.74308871e-10 -1.67677322e-28]
[-5.33577161e-09 3.08060917e-09 -5.90761340e-09]
[ 7.95603014e-25 -6.16121835e-09 -5.90761340e-09]
[ 5.33577161e-09 3.08060917e-09 -5.90761340e-09]
[ 5.33577161e-09 -3.08060917e-09 5.90761340e-09]
[-5.33577161e-09 -3.08060917e-09 5.90761340e-09]
[ 1.09162691e-25 6.16121835e-09 5.90761340e-09]
[-5.33577161e-09 3.08060917e-09 -5.90761340e-09]
[-1.86747784e-25 -6.16121835e-09 -5.90761340e-09]
[ 5.33577161e-09 3.08060917e-09 -5.90761340e-09]
[ 5.33577161e-09 -3.08060917e-09 5.90761340e-09]
[-5.33577161e-09 -3.08060917e-09 5.90761340e-09]
[ 1.09162691e-25 6.16121835e-09 5.90761340e-09]
[-5.33577161e-09 3.08060917e-09 -5.90761340e-09]
[-1.09162691e-25 -6.16121835e-09 -5.90761340e-09]
[ 5.33577161e-09 3.08060917e-09 -5.90761340e-09]
[ 5.33577161e-09 -3.08060917e-09 5.90761340e-09]
[-5.33577161e-09 -3.08060917e-09 5.90761340e-09]
[ 9.36343304e-25 6.16121835e-09 5.90761340e-09]]
stress = [-9.59483928e-11 -9.59483928e-11 9.59376730e-11 4.03298354e-27
2.55261109e-28 -4.23718119e-26]
energy per atom = -6.443801848338747
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0