element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP9_154_c_a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695']
Parameter values for parameter set 1:
['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.58553966 0.73058279 0.78479362]
[0.5311202 0. 0.66666667]]
spacegroup = 154
cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]]
=========================================
Step Time Energy fmax
BFGS: 0 11:31:24 -60.175721 0.3661
BFGS: 1 11:31:24 -60.187928 0.2608
BFGS: 2 11:31:24 -60.213787 0.3373
BFGS: 3 11:31:24 -60.219640 0.3066
BFGS: 4 11:31:24 -60.238485 0.2990
BFGS: 5 11:31:24 -60.252497 0.2696
BFGS: 6 11:31:24 -60.257620 0.1553
BFGS: 7 11:31:24 -60.260653 0.1512
BFGS: 8 11:31:24 -60.264894 0.2176
BFGS: 9 11:31:24 -60.270453 0.2159
BFGS: 10 11:31:24 -60.275095 0.1669
BFGS: 11 11:31:24 -60.277338 0.0884
BFGS: 12 11:31:24 -60.278277 0.0634
BFGS: 13 11:31:24 -60.279210 0.0887
BFGS: 14 11:31:24 -60.280356 0.0828
BFGS: 15 11:31:25 -60.281013 0.0464
BFGS: 16 11:31:25 -60.281157 0.0129
BFGS: 17 11:31:25 -60.281175 0.0110
BFGS: 18 11:31:25 -60.281179 0.0115
BFGS: 19 11:31:25 -60.281188 0.0120
BFGS: 20 11:31:25 -60.281208 0.0120
BFGS: 21 11:31:25 -60.281248 0.0108
BFGS: 22 11:31:25 -60.281303 0.0109
BFGS: 23 11:31:25 -60.281358 0.0066
BFGS: 24 11:31:25 -60.281374 0.0019
BFGS: 25 11:31:25 -60.281376 0.0003
BFGS: 26 11:31:25 -60.281376 0.0000
BFGS: 27 11:31:25 -60.281376 0.0000
BFGS: 28 11:31:25 -60.281376 0.0000
BFGS: 29 11:31:25 -60.281376 0.0000
BFGS: 30 11:31:25 -60.281376 0.0000
BFGS: 31 11:31:25 -60.281376 0.0000
Minimization converged after 31 steps.
Maximum force component: 1.1832362128181574e-09 eV/Angstrom
Maximum stress component: 7.78591247941953e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si']
basis = [[5.81340309e-01 7.42590941e-01 7.95053067e-01]
[2.57409059e-01 8.38749368e-01 4.61719734e-01]
[1.61250632e-01 4.18659691e-01 1.28386400e-01]
[7.42590941e-01 5.81340309e-01 2.04946933e-01]
[8.38749368e-01 2.57409059e-01 5.38280266e-01]
[4.18659691e-01 1.61250632e-01 8.71613600e-01]
[5.24039607e-01 3.09518762e-16 6.66666667e-01]
[8.73846389e-17 5.24039607e-01 3.33333333e-01]
[4.75960393e-01 4.75960393e-01 2.25975780e-32]]
cellpar = Cell([[5.082005435136366, -7.621934240028455e-18, 1.7349681949470183e-41], [-2.541002717568183, 4.401145808998684, 4.455097436716627e-41], [1.8953052211766644e-41, -1.0640771572333371e-38, 5.5277470331377625]])
forces = [[-7.87083051e-11 -5.87039189e-10 9.73024083e-10]
[ 5.47745003e-10 2.25356203e-10 9.73024083e-10]
[-4.69036698e-10 3.61682986e-10 9.73024083e-10]
[-4.69036698e-10 -3.61682986e-10 -9.73024083e-10]
[-7.87083051e-11 5.87039189e-10 -9.73024083e-10]
[ 5.47745003e-10 -2.25356203e-10 -9.73024083e-10]
[-1.18323621e-09 1.77460428e-27 -4.03950217e-51]
[ 5.91618106e-10 -1.02471262e-09 -5.45077941e-31]
[ 5.91618106e-10 1.02471262e-09 1.44122432e-50]]
stress = [ 6.04350748e-11 6.04350748e-11 7.78591248e-11 -5.40424795e-33
-1.02646976e-49 -2.62033938e-26]
energy per atom = -6.69793064932959
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.41536476 0.23922009 0.80786585]
[0.48489843 0. 0.66666667]]
spacegroup = 154
cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]]
=========================================
Step Time Energy fmax
BFGS: 0 11:31:27 -60.205467 0.3474
BFGS: 1 11:31:27 -60.217721 0.2988
BFGS: 2 11:31:27 -60.240006 0.1821
BFGS: 3 11:31:27 -60.242877 0.1612
BFGS: 4 11:31:27 -60.261490 0.2887
BFGS: 5 11:31:27 -60.265472 0.1794
BFGS: 6 11:31:27 -60.266761 0.0794
BFGS: 7 11:31:27 -60.267341 0.0852
BFGS: 8 11:31:27 -60.269150 0.1387
BFGS: 9 11:31:27 -60.272196 0.2476
BFGS: 10 11:31:27 -60.276447 0.2912
BFGS: 11 11:31:27 -60.279335 0.1951
BFGS: 12 11:31:27 -60.280356 0.0685
BFGS: 13 11:31:27 -60.280612 0.0408
BFGS: 14 11:31:27 -60.280823 0.0508
BFGS: 15 11:31:27 -60.281045 0.0399
BFGS: 16 11:31:27 -60.281149 0.0214
BFGS: 17 11:31:27 -60.281172 0.0105
BFGS: 18 11:31:27 -60.281177 0.0106
BFGS: 19 11:31:27 -60.281185 0.0104
BFGS: 20 11:31:27 -60.281204 0.0144
BFGS: 21 11:31:27 -60.281242 0.0224
BFGS: 22 11:31:27 -60.281303 0.0258
BFGS: 23 11:31:27 -60.281355 0.0176
BFGS: 24 11:31:27 -60.281374 0.0054
BFGS: 25 11:31:27 -60.281376 0.0004
BFGS: 26 11:31:27 -60.281376 0.0001
BFGS: 27 11:31:27 -60.281376 0.0000
BFGS: 28 11:31:27 -60.281376 0.0000
BFGS: 29 11:31:27 -60.281376 0.0000
BFGS: 30 11:31:27 -60.281376 0.0000
BFGS: 31 11:31:27 -60.281376 0.0000
Minimization converged after 31 steps.
Maximum force component: 2.4014268780390242e-09 eV/Angstrom
Maximum stress component: 4.7127275594200424e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si']
basis = [[4.18659691e-01 2.57409059e-01 7.95053067e-01]
[7.42590941e-01 1.61250632e-01 4.61719734e-01]
[8.38749368e-01 5.81340309e-01 1.28386400e-01]
[2.57409059e-01 4.18659691e-01 2.04946933e-01]
[1.61250632e-01 7.42590941e-01 5.38280266e-01]
[5.81340309e-01 8.38749368e-01 8.71613600e-01]
[4.75960393e-01 5.05889714e-17 6.66666667e-01]
[0.00000000e+00 4.75960393e-01 3.33333333e-01]
[5.24039607e-01 5.24039607e-01 0.00000000e+00]]
cellpar = Cell([[5.082005434792661, -6.901740788479565e-19, 1.093180148436799e-40], [-2.5410027173963305, 4.401145808701027, 6.00223232429884e-40], [1.1944988099468414e-40, -6.740173856078793e-38, 5.527747033276743]])
forces = [[-5.32154055e-10 1.09935889e-09 1.17359766e-09]
[-6.85995699e-10 -1.01053838e-09 1.17359766e-09]
[ 1.21814975e-09 -8.88205146e-11 1.17359766e-09]
[ 1.21814975e-09 8.88205146e-11 -1.17359766e-09]
[-5.32154055e-10 -1.09935889e-09 -1.17359766e-09]
[-6.85995699e-10 1.01053838e-09 -1.17359766e-09]
[ 2.40142688e-09 -3.26131604e-28 5.16566191e-50]
[-1.20071344e-09 2.07969668e-09 3.63385294e-31]
[-1.20071344e-09 -2.07969668e-09 -3.35283274e-49]]
stress = [-1.40934163e-11 -1.40934163e-11 4.71272756e-11 -1.30298830e-48
-3.90119229e-49 -4.70180950e-27]
energy per atom = -6.697930649329624
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0