element(s):
['O', 'Ti']
AFLOW prototype label:
A2B_tI24_141_h_c
Parameter names:
['a', 'c/a', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0231', '1.4227889', '0.53191384', '0.23345488']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Ti']
representative atom coordinates = [[0. 0.28191384 0.35845488]
[0. 0.25 0.125 ]]
spacegroup = 141
cell = [[6.0231, 0, 0], [0, 6.0231, 0], [0, 0, 8.5696]]
=========================================
Step Time Energy fmax
BFGS: 0 13:50:37 -58.203159 46.191438
BFGS: 1 13:50:37 -95.969168 36.496262
BFGS: 2 13:50:37 -123.494811 28.781518
BFGS: 3 13:50:37 -143.673814 22.419511
BFGS: 4 13:50:37 -158.539294 17.260145
BFGS: 5 13:50:37 -170.029211 12.674134
BFGS: 6 13:50:37 -178.148112 8.942774
BFGS: 7 13:50:37 -183.642453 5.921427
BFGS: 8 13:50:37 -187.135035 3.522393
BFGS: 9 13:50:37 -188.890541 1.971600
BFGS: 10 13:50:38 -189.770812 1.315020
BFGS: 11 13:50:38 -190.271529 1.820774
BFGS: 12 13:50:38 -190.611676 2.149591
BFGS: 13 13:50:38 -190.885441 2.368541
BFGS: 14 13:50:38 -191.132082 2.517772
BFGS: 15 13:50:38 -191.367976 2.621105
BFGS: 16 13:50:38 -191.600208 2.708987
BFGS: 17 13:50:38 -191.832070 2.772250
BFGS: 18 13:50:38 -192.065321 2.817577
BFGS: 19 13:50:38 -192.301259 2.854470
BFGS: 20 13:50:38 -192.543336 2.879649
BFGS: 21 13:50:38 -192.794818 2.907393
BFGS: 22 13:50:38 -193.062705 2.907396
BFGS: 23 13:50:38 -193.346983 2.902611
BFGS: 24 13:50:38 -193.649286 2.885129
BFGS: 25 13:50:38 -193.974892 2.871198
BFGS: 26 13:50:38 -194.329636 2.831909
BFGS: 27 13:50:38 -194.718022 2.800985
BFGS: 28 13:50:38 -195.149635 2.769562
BFGS: 29 13:50:38 -195.637792 2.741339
BFGS: 30 13:50:38 -196.200133 2.720978
BFGS: 31 13:50:38 -196.864020 2.715006
BFGS: 32 13:50:38 -197.675971 2.732544
BFGS: 33 13:50:38 -198.715430 2.786805
BFGS: 34 13:50:38 -200.126261 2.999682
BFGS: 35 13:50:38 -202.188567 4.126054
BFGS: 36 13:50:38 -205.486284 5.827579
BFGS: 37 13:50:38 -211.384417 8.613118
BFGS: 38 13:50:38 -220.194626 12.243842
BFGS: 39 13:50:38 -231.954317 16.082978
BFGS: 40 13:50:38 -246.338513 18.583395
BFGS: 41 13:50:39 -260.810870 15.364803
BFGS: 42 13:50:39 -267.137750 4.502841
BFGS: 43 13:50:39 -267.336787 2.201950
BFGS: 44 13:50:39 -267.416219 0.859471
BFGS: 45 13:50:39 -267.429041 0.820327
BFGS: 46 13:50:39 -267.453243 0.679154
BFGS: 47 13:50:39 -267.512566 0.939293
BFGS: 48 13:50:39 -267.548467 0.655564
BFGS: 49 13:50:39 -267.556058 0.200479
BFGS: 50 13:50:39 -267.556860 0.015641
BFGS: 51 13:50:39 -267.556874 0.007302
BFGS: 52 13:50:39 -267.556876 0.008083
BFGS: 53 13:50:39 -267.556887 0.010794
BFGS: 54 13:50:39 -267.556901 0.010999
BFGS: 55 13:50:39 -267.556917 0.007199
BFGS: 56 13:50:39 -267.556924 0.002810
BFGS: 57 13:50:39 -267.556924 0.000485
BFGS: 58 13:50:39 -267.556925 0.000023
BFGS: 59 13:50:39 -267.556925 0.000003
BFGS: 60 13:50:39 -267.556925 0.000000
BFGS: 61 13:50:40 -267.556925 0.000000
Minimization converged after 61 steps.
Maximum force component: 7.06545702688553e-10 eV/Angstrom
Maximum stress component: 1.1316186175645912e-10 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[7.68422941e-33 1.18625026e-01 4.40687487e-01]
[5.00000000e-01 3.81374974e-01 9.40687487e-01]
[8.81374974e-01 5.00000000e-01 6.90687487e-01]
[6.18625026e-01 2.94924016e-16 1.90687487e-01]
[5.00000000e-01 1.18625026e-01 3.09312513e-01]
[0.00000000e+00 3.81374974e-01 8.09312513e-01]
[6.18625026e-01 5.00000000e-01 5.93125128e-02]
[8.81374974e-01 2.94924016e-16 5.59312513e-01]
[1.18625026e-01 2.94924016e-16 5.59312513e-01]
[3.81374974e-01 5.00000000e-01 5.93125128e-02]
[3.81374974e-01 2.94924016e-16 1.90687487e-01]
[1.18625026e-01 5.00000000e-01 6.90687487e-01]
[5.00000000e-01 6.18625026e-01 9.40687487e-01]
[9.91569990e-34 8.81374974e-01 4.40687487e-01]
[3.94562924e-33 6.18625026e-01 8.09312513e-01]
[5.00000000e-01 8.81374974e-01 3.09312513e-01]
[0.00000000e+00 2.50000000e-01 1.25000000e-01]
[5.00000000e-01 2.50000000e-01 6.25000000e-01]
[7.50000000e-01 5.00000000e-01 3.75000000e-01]
[7.50000000e-01 2.94924016e-16 8.75000000e-01]
[2.50000000e-01 2.94924016e-16 8.75000000e-01]
[2.50000000e-01 5.00000000e-01 3.75000000e-01]
[5.00000000e-01 7.50000000e-01 6.25000000e-01]
[2.51748994e-33 7.50000000e-01 1.25000000e-01]]
cellpar = Cell([[5.610703047737272, -2.5955383828567544e-36, -6.688052482491342e-37], [-6.227633613553364e-36, 5.6107030477372835, -8.429953313434882e-18], [6.634804363935974e-35, -1.1995865715074151e-17, 7.934732344743493]])
forces = [[-6.91572545e-31 7.06545703e-10 -1.11897931e-11]
[ 4.13214595e-30 -7.06545703e-10 -1.11897931e-11]
[-7.06545703e-10 9.17131049e-30 -1.11897931e-11]
[ 7.06545703e-10 8.06479441e-30 -1.11897931e-11]
[ 2.76629018e-30 7.06545703e-10 1.11897931e-11]
[-3.04291920e-30 -7.06545703e-10 1.11897931e-11]
[ 7.06545703e-10 -1.13843426e-29 1.11897931e-11]
[-7.06545703e-10 -1.35973748e-29 1.11897931e-11]
[ 7.06545703e-10 -1.35973748e-29 1.11897931e-11]
[-7.06545703e-10 -2.02364712e-29 1.11897931e-11]
[-7.06545703e-10 1.91299551e-29 -1.11897931e-11]
[ 7.06545703e-10 1.35973748e-29 -1.11897931e-11]
[-6.36246741e-30 7.06545703e-10 -1.11897931e-11]
[ 7.19235446e-30 -7.06545703e-10 -1.11897931e-11]
[ 5.25595134e-30 7.06545703e-10 1.11897931e-11]
[-5.94752388e-30 -7.06545703e-10 1.11897931e-11]
[-1.65977411e-30 2.21303214e-30 -1.56485004e-30]
[-5.53258036e-31 2.55939845e-67 6.59492892e-68]
[ 6.26195002e-66 -4.84100781e-31 6.84621890e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.78052944e-65 -5.02725566e-48 3.32530632e-30]
[-1.27136252e-66 1.14541703e-30 -1.72096295e-48]
[-1.10651607e-30 1.24483058e-30 -1.56485004e-30]
[-1.10651607e-30 5.11879690e-67 1.31898578e-67]]
stress = [-1.13161862e-10 -1.13161862e-10 -4.40194248e-11 -2.88011573e-26
1.10746723e-33 5.93672314e-49]
energy per atom = -11.148205189165743
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_tI24_141_h_c, while relaxed is A2B_cF48_227_e_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.