element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tP12_92_b_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:
['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985']
Parameter values for parameter set 1:
['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.23778777 0.11033928 0.18216985]
[0.30283022 0.30283022 0. ]]
spacegroup = 92
cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]]
=========================================
Step Time Energy fmax
BFGS: 0 12:17:05 -80.259513 0.400997
BFGS: 1 12:17:05 -80.274283 0.361140
BFGS: 2 12:17:05 -80.307556 0.350960
BFGS: 3 12:17:06 -80.316314 0.311211
BFGS: 4 12:17:06 -80.327758 0.225999
BFGS: 5 12:17:06 -80.337427 0.137333
BFGS: 6 12:17:06 -80.342072 0.087345
BFGS: 7 12:17:06 -80.343794 0.074957
BFGS: 8 12:17:06 -80.345631 0.088801
BFGS: 9 12:17:06 -80.349888 0.135016
BFGS: 10 12:17:06 -80.357228 0.183018
BFGS: 11 12:17:06 -80.365860 0.174619
BFGS: 12 12:17:06 -80.371386 0.100569
BFGS: 13 12:17:06 -80.373301 0.046606
BFGS: 14 12:17:06 -80.373727 0.038626
BFGS: 15 12:17:06 -80.374002 0.033521
BFGS: 16 12:17:07 -80.374358 0.020309
BFGS: 17 12:17:07 -80.374474 0.017052
BFGS: 18 12:17:07 -80.374498 0.019286
BFGS: 19 12:17:07 -80.374509 0.019983
BFGS: 20 12:17:07 -80.374538 0.020788
BFGS: 21 12:17:07 -80.374600 0.021001
BFGS: 22 12:17:07 -80.374736 0.019181
BFGS: 23 12:17:07 -80.374939 0.019971
BFGS: 24 12:17:07 -80.375104 0.013261
BFGS: 25 12:17:07 -80.375160 0.004404
BFGS: 26 12:17:08 -80.375167 0.000497
BFGS: 27 12:17:08 -80.375168 0.000059
BFGS: 28 12:17:08 -80.375168 0.000015
BFGS: 29 12:17:08 -80.375168 0.000003
BFGS: 30 12:17:08 -80.375168 0.000000
BFGS: 31 12:17:08 -80.375168 0.000000
BFGS: 32 12:17:08 -80.375168 0.000000
Minimization converged after 32 steps.
Maximum force component: 8.346841369119567e-10 eV/Angstrom
Maximum stress component: 9.80512593358815e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[2.39701827e-01 1.01479915e-01 1.77919869e-01]
[7.60298173e-01 8.98520085e-01 6.77919869e-01]
[3.98520085e-01 7.39701827e-01 4.27919869e-01]
[6.01479915e-01 2.60298173e-01 9.27919869e-01]
[2.60298173e-01 6.01479915e-01 7.20801306e-02]
[7.39701827e-01 3.98520085e-01 5.72080131e-01]
[1.01479915e-01 2.39701827e-01 8.22080131e-01]
[8.98520085e-01 7.60298173e-01 3.22080131e-01]
[3.00739957e-01 3.00739957e-01 1.45297919e-32]
[6.99260043e-01 6.99260043e-01 5.00000000e-01]
[1.99260043e-01 8.00739957e-01 2.50000000e-01]
[8.00739957e-01 1.99260043e-01 7.50000000e-01]]
cellpar = Cell([[5.13575340440424, -6.636603953816696e-36, 1.0857246362035361e-39], [3.1486060522971484e-37, 5.135753404404239, -1.8760079795507917e-19], [-6.181435954456144e-38, -2.672983477864636e-19, 6.963867444058246]])
forces = [[ 3.04908781e-10 -6.89290326e-10 -8.34684137e-10]
[-3.04908781e-10 6.89290326e-10 -8.34684137e-10]
[ 6.89290326e-10 3.04908781e-10 -8.34684137e-10]
[-6.89290326e-10 -3.04908781e-10 -8.34684137e-10]
[-3.04908781e-10 -6.89290326e-10 8.34684137e-10]
[ 3.04908781e-10 6.89290326e-10 8.34684137e-10]
[-6.89290326e-10 3.04908781e-10 8.34684137e-10]
[ 6.89290326e-10 -3.04908781e-10 8.34684137e-10]
[ 3.90100083e-10 3.90100083e-10 -1.42497276e-29]
[-3.90100083e-10 -3.90100083e-10 1.35630372e-29]
[-3.90100083e-10 3.90100083e-10 -1.49364179e-29]
[ 3.90100083e-10 -3.90100083e-10 1.35630372e-29]]
stress = [ 9.80512593e-11 9.80512593e-11 7.19965303e-11 1.87435037e-28
-3.04667956e-49 6.80282383e-64]
energy per atom = -6.697930649329677
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Si']
representative atom coordinates = [[0.24374505 0.07839595 0.16640477]
[0.28644073 0.28644073 0. ]]
spacegroup = 92
cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]]
=========================================
Step Time Energy fmax
BFGS: 0 12:17:23 -80.124713 0.652982
BFGS: 1 12:17:23 -80.175747 0.538344
BFGS: 2 12:17:23 -80.273904 0.172920
BFGS: 3 12:17:24 -80.278499 0.210737
BFGS: 4 12:17:24 -80.296680 0.163062
BFGS: 5 12:17:24 -80.312535 0.175686
BFGS: 6 12:17:24 -80.320734 0.168331
BFGS: 7 12:17:24 -80.323613 0.214600
BFGS: 8 12:17:24 -80.326965 0.252766
BFGS: 9 12:17:24 -80.333612 0.284665
BFGS: 10 12:17:24 -80.344387 0.285503
BFGS: 11 12:17:24 -80.354163 0.245314
BFGS: 12 12:17:25 -80.362439 0.175837
BFGS: 13 12:17:25 -80.367451 0.081089
BFGS: 14 12:17:25 -80.368428 0.057127
BFGS: 15 12:17:25 -80.369235 0.055061
BFGS: 16 12:17:25 -80.370067 0.050956
BFGS: 17 12:17:25 -80.370637 0.033922
BFGS: 18 12:17:25 -80.370913 0.031567
BFGS: 19 12:17:25 -80.371055 0.038012
BFGS: 20 12:17:25 -80.371204 0.041802
BFGS: 21 12:17:26 -80.371470 0.043696
BFGS: 22 12:17:26 -80.372242 0.044183
BFGS: 23 12:17:26 -80.373443 0.051432
BFGS: 24 12:17:26 -80.374620 0.037397
BFGS: 25 12:17:26 -80.375081 0.014160
BFGS: 26 12:17:26 -80.375163 0.002176
BFGS: 27 12:17:26 -80.375168 0.000251
BFGS: 28 12:17:26 -80.375168 0.000047
BFGS: 29 12:17:26 -80.375168 0.000012
BFGS: 30 12:17:26 -80.375168 0.000002
BFGS: 31 12:17:26 -80.375168 0.000000
BFGS: 32 12:17:27 -80.375168 0.000000
BFGS: 33 12:17:27 -80.375168 0.000000
Minimization converged after 33 steps.
Maximum force component: 4.559029963876331e-09 eV/Angstrom
Maximum stress component: 3.0223140655790287e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[0.23970183 0.10147992 0.17791987]
[0.76029817 0.89852008 0.67791987]
[0.39852008 0.73970183 0.42791987]
[0.60147992 0.26029817 0.92791987]
[0.26029817 0.60147992 0.07208013]
[0.73970183 0.39852008 0.57208013]
[0.10147992 0.23970183 0.82208013]
[0.89852008 0.76029817 0.32208013]
[0.30073996 0.30073996 0. ]
[0.69926004 0.69926004 0.5 ]
[0.19926004 0.80073996 0.25 ]
[0.80073996 0.19926004 0.75 ]]
cellpar = Cell([[5.1357534038710995, -2.0786735135579643e-36, 7.624290499026388e-38], [4.697622524943514e-38, 5.135753403871099, -2.2524315054978637e-18], [-4.63136846607441e-36, -3.1019510743779247e-18, 6.963867442063127]])
forces = [[-1.96376775e-09 -2.63217708e-10 4.55902996e-09]
[ 1.96376775e-09 2.63217708e-10 4.55902996e-09]
[ 2.63217708e-10 -1.96376775e-09 4.55902996e-09]
[-2.63217708e-10 1.96376775e-09 4.55902996e-09]
[ 1.96376775e-09 -2.63217708e-10 -4.55902996e-09]
[-1.96376775e-09 2.63217708e-10 -4.55902996e-09]
[-2.63217708e-10 -1.96376775e-09 -4.55902996e-09]
[ 2.63217708e-10 1.96376775e-09 -4.55902996e-09]
[-7.05406930e-10 -7.05406930e-10 3.10749760e-28]
[ 7.05406930e-10 7.05406930e-10 -3.10063070e-28]
[ 7.05406930e-10 -7.05406930e-10 3.06629618e-28]
[-7.05406930e-10 7.05406930e-10 -3.08689689e-28]]
stress = [-1.42550463e-10 -1.42550463e-10 -3.02231407e-10 2.72319199e-28
6.89280190e-34 -2.72398773e-50]
energy per atom = -6.697930649329712
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0