element(s):
['O', 'Ti']
AFLOW prototype label:
AB_mC20_12_a2i_d2i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.6414', '0.44098367', '0.62935881', '72.0923', '0.67646583', '0.64517038', '0.68264248', '0.17194674', '0.83966389', '0.82181901', '0.85923498', '0.33298272']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0.32163621 0. 0.64517038]
[0.85458922 0. 0.17194674]
[0. 0. 0.5 ]
[0.6614829 0. 0.82181901]
[0.1922177 0. 0.33298272]]
spacegroup = 12
cell = [[9.6414, 0, 0], [0, 4.2517, 0], [-7.7756500505125, 0, 5.7739493669381]]
=========================================
Step Time Energy fmax
BFGS: 0 12:26:11 -198.458651 27.607883
BFGS: 1 12:26:11 -205.450885 13.219378
BFGS: 2 12:26:12 -209.382764 11.681906
BFGS: 3 12:26:12 -212.173924 10.863931
BFGS: 4 12:26:12 -214.126131 9.897573
BFGS: 5 12:26:12 -215.739843 8.973956
BFGS: 6 12:26:12 -217.129911 8.093837
BFGS: 7 12:26:12 -218.331271 7.224849
BFGS: 8 12:26:12 -219.384095 6.393682
BFGS: 9 12:26:12 -220.300675 5.584430
BFGS: 10 12:26:12 -221.092003 4.800131
BFGS: 11 12:26:12 -221.769702 4.037980
BFGS: 12 12:26:12 -222.333986 3.299019
BFGS: 13 12:26:13 -222.787587 2.580325
BFGS: 14 12:26:13 -223.134061 1.884036
BFGS: 15 12:26:13 -223.375998 1.208513
BFGS: 16 12:26:13 -223.516389 0.554665
BFGS: 17 12:26:13 -223.560041 0.374441
BFGS: 18 12:26:13 -223.562207 0.357734
BFGS: 19 12:26:13 -223.570739 0.226288
BFGS: 20 12:26:13 -223.575569 0.145832
BFGS: 21 12:26:14 -223.579617 0.121894
BFGS: 22 12:26:14 -223.580811 0.114879
BFGS: 23 12:26:14 -223.581379 0.107694
BFGS: 24 12:26:14 -223.581946 0.097680
BFGS: 25 12:26:15 -223.582675 0.079748
BFGS: 26 12:26:15 -223.583170 0.056659
BFGS: 27 12:26:15 -223.583405 0.034758
BFGS: 28 12:26:15 -223.583543 0.027062
BFGS: 29 12:26:15 -223.583671 0.027457
BFGS: 30 12:26:15 -223.583750 0.022613
BFGS: 31 12:26:16 -223.583776 0.008952
BFGS: 32 12:26:16 -223.583782 0.004361
BFGS: 33 12:26:16 -223.583786 0.004931
BFGS: 34 12:26:16 -223.583789 0.005243
BFGS: 35 12:26:16 -223.583790 0.003393
BFGS: 36 12:26:17 -223.583790 0.001318
BFGS: 37 12:26:17 -223.583790 0.000462
BFGS: 38 12:26:17 -223.583790 0.000355
BFGS: 39 12:26:17 -223.583791 0.000236
BFGS: 40 12:26:17 -223.583791 0.000145
BFGS: 41 12:26:18 -223.583791 0.000111
BFGS: 42 12:26:18 -223.583791 0.000056
BFGS: 43 12:26:18 -223.583791 0.000013
BFGS: 44 12:26:18 -223.583791 0.000002
BFGS: 45 12:26:19 -223.583791 0.000000
BFGS: 46 12:26:19 -223.583791 0.000000
BFGS: 47 12:26:19 -223.583791 0.000000
BFGS: 48 12:26:19 -223.583791 0.000000
BFGS: 49 12:26:19 -223.583791 0.000000
Minimization converged after 49 steps.
Maximum force component: 6.315029194557154e-09 eV/Angstrom
Maximum stress component: 2.712255392579759e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[3.45881571e-01 0.00000000e+00 6.89158704e-01]
[6.54118429e-01 0.00000000e+00 3.10841296e-01]
[8.45881571e-01 5.00000000e-01 6.89158704e-01]
[1.54118429e-01 5.00000000e-01 3.10841296e-01]
[8.09159433e-01 0.00000000e+00 1.51329190e-01]
[1.90840567e-01 0.00000000e+00 8.48670810e-01]
[3.09159433e-01 5.00000000e-01 1.51329190e-01]
[6.90840567e-01 5.00000000e-01 8.48670810e-01]
[2.24720498e-16 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[6.65179792e-01 0.00000000e+00 8.27083651e-01]
[3.34820208e-01 0.00000000e+00 1.72916349e-01]
[1.65179792e-01 5.00000000e-01 8.27083651e-01]
[8.34820208e-01 5.00000000e-01 1.72916349e-01]
[1.62271153e-01 0.00000000e+00 3.33716052e-01]
[8.37728847e-01 0.00000000e+00 6.66283948e-01]
[6.62271153e-01 5.00000000e-01 3.33716052e-01]
[3.37728847e-01 5.00000000e-01 6.66283948e-01]]
cellpar = Cell([[9.880923481105444, -1.2013660807576858e-18, 0.039756649324834456], [-5.355223448528759e-19, 4.425442338714752, 1.2465608218075556e-18], [-7.945448593354046, 2.656095153420525e-18, 5.792877814052267]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.55532885e-09 8.55064247e-29 1.37583191e-09]
[-2.55532885e-09 -8.55132432e-29 -1.37583191e-09]
[ 2.55532885e-09 8.55064247e-29 1.37583191e-09]
[-2.55532885e-09 -8.55132432e-29 -1.37583191e-09]
[ 1.72721670e-09 -2.34131316e-28 -7.62086345e-11]
[-1.72721670e-09 2.34130570e-28 7.62086345e-11]
[ 1.72721670e-09 -2.34133979e-28 -7.62086345e-11]
[-1.72721670e-09 2.34130570e-28 7.62086345e-11]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-9.81835577e-10 -8.69056977e-28 -3.41081949e-09]
[ 9.81835577e-10 8.69002429e-28 3.41081949e-09]
[-9.81835577e-10 -8.69056977e-28 -3.41081949e-09]
[ 9.81835577e-10 8.69016066e-28 3.41081949e-09]
[-4.19050866e-09 2.34659088e-27 6.31502919e-09]
[ 4.19050866e-09 -2.34666929e-27 -6.31502919e-09]
[-4.19050866e-09 2.34666929e-27 6.31502919e-09]
[ 4.19050866e-09 -2.34661474e-27 -6.31502919e-09]]
stress = [ 4.72229637e-11 2.71225539e-10 -1.94664389e-10 -4.43225182e-26
1.15573535e-10 2.63211397e-26]
energy per atom = -11.179189525411664
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_mC20_12_a2i_d2i, while relaxed is AB_mC20_12_a2i_c2i. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.