element(s):
['O', 'Ti']
AFLOW prototype label:
AB3_hP16_163_ac_i
Parameter names:
['a', 'c/a', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2415', '1.8524087', '0.32915991', '0.33398421', '0.11725308']
model name:
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Ti']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]
[0.33398421 0.0048243 0.61725308]]
spacegroup = 163
cell = [[5.2415, 0, 0], [-2.62075, 4.5392721539361, 0], [0, 0, 9.7094]]
=========================================
Step Time Energy fmax
BFGS: 0 13:22:20 -87.658684 3.425921
BFGS: 1 13:22:21 -88.300010 3.273876
BFGS: 2 13:22:21 -88.848586 3.098736
BFGS: 3 13:22:21 -89.306416 2.908429
BFGS: 4 13:22:21 -89.690470 2.707546
BFGS: 5 13:22:21 -90.016031 2.499595
BFGS: 6 13:22:21 -90.295479 2.287244
BFGS: 7 13:22:21 -90.538104 2.072172
BFGS: 8 13:22:21 -90.752190 1.875004
BFGS: 9 13:22:21 -90.943115 1.676645
BFGS: 10 13:22:21 -91.112429 1.475476
BFGS: 11 13:22:21 -91.261259 1.273094
BFGS: 12 13:22:21 -91.390343 1.070345
BFGS: 13 13:22:21 -91.500244 0.873471
BFGS: 14 13:22:21 -91.591591 0.683937
BFGS: 15 13:22:22 -91.664292 0.497783
BFGS: 16 13:22:22 -91.718437 0.315969
BFGS: 17 13:22:22 -91.753944 0.206011
BFGS: 18 13:22:22 -91.770472 0.129331
BFGS: 19 13:22:22 -91.773212 0.096089
BFGS: 20 13:22:22 -91.777433 0.038657
BFGS: 21 13:22:22 -91.778120 0.025737
BFGS: 22 13:22:22 -91.778218 0.017971
BFGS: 23 13:22:23 -91.778242 0.015487
BFGS: 24 13:22:23 -91.778277 0.012247
BFGS: 25 13:22:23 -91.778294 0.011408
BFGS: 26 13:22:23 -91.778303 0.011501
BFGS: 27 13:22:23 -91.778310 0.011306
BFGS: 28 13:22:23 -91.778324 0.009785
BFGS: 29 13:22:24 -91.778340 0.006124
BFGS: 30 13:22:24 -91.778351 0.002436
BFGS: 31 13:22:24 -91.778354 0.000726
BFGS: 32 13:22:24 -91.778354 0.000080
BFGS: 33 13:22:24 -91.778354 0.000017
BFGS: 34 13:22:24 -91.778354 0.000013
BFGS: 35 13:22:24 -91.778354 0.000008
BFGS: 36 13:22:24 -91.778354 0.000003
BFGS: 37 13:22:24 -91.778354 0.000001
BFGS: 38 13:22:24 -91.778354 0.000000
BFGS: 39 13:22:24 -91.778354 0.000000
Minimization converged after 39 steps.
Maximum force component: 8.104140430649134e-09 eV/Angstrom
Maximum stress component: 6.55106459894297e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 9.13455806e-35 2.50000000e-01]
[5.88467182e-35 0.00000000e+00 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]
[3.38795200e-01 6.29753038e-03 6.25082417e-01]
[9.93702470e-01 3.32497669e-01 6.25082417e-01]
[6.67502331e-01 6.61204800e-01 6.25082417e-01]
[9.93702470e-01 6.61204800e-01 8.74917583e-01]
[6.67502331e-01 6.29753038e-03 8.74917583e-01]
[3.38795200e-01 3.32497669e-01 8.74917583e-01]
[6.61204800e-01 9.93702470e-01 3.74917583e-01]
[6.29753038e-03 6.67502331e-01 3.74917583e-01]
[3.32497669e-01 3.38795200e-01 3.74917583e-01]
[6.29753038e-03 3.38795200e-01 1.25082417e-01]
[3.32497669e-01 9.93702470e-01 1.25082417e-01]
[6.61204800e-01 6.67502331e-01 1.25082417e-01]]
cellpar = Cell([[4.949616441549589, 3.421018734025628e-17, 1.447147136087719e-36], [-2.4748082207747943, 4.286493577371078, 1.4842488741324509e-36], [2.6779866670714094e-36, 3.6486928214560757e-36, 9.462211640573772]])
forces = [[-1.76046582e-67 -2.39859260e-67 -6.22030737e-31]
[-1.01681222e-31 7.04468167e-32 3.11015368e-31]
[-2.44034932e-31 1.40893633e-31 1.21950461e-69]
[-1.22017466e-31 7.04468167e-32 6.09752305e-70]
[-8.10414043e-09 -6.07892517e-10 3.21765325e-09]
[ 4.57852058e-09 -6.71444523e-09 3.21765325e-09]
[ 3.52561985e-09 7.32233775e-09 3.21765325e-09]
[-3.52561985e-09 7.32233775e-09 -3.21765325e-09]
[ 8.10414043e-09 -6.07892517e-10 -3.21765325e-09]
[-4.57852058e-09 -6.71444523e-09 -3.21765325e-09]
[ 8.10414043e-09 6.07892517e-10 -3.21765325e-09]
[-4.57852058e-09 6.71444523e-09 -3.21765325e-09]
[-3.52561985e-09 -7.32233775e-09 -3.21765325e-09]
[ 3.52561985e-09 -7.32233775e-09 3.21765325e-09]
[-8.10414043e-09 6.07892517e-10 3.21765325e-09]
[ 4.57852058e-09 6.71444523e-09 3.21765325e-09]]
stress = [ 6.55106460e-11 6.55106460e-11 -1.87012464e-11 7.09091713e-34
5.40764268e-47 3.20228507e-26]
energy per atom = -5.736147140973094
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0