element(s):
['O', 'Ti']
AFLOW prototype label:
A2B_hP9_152_c_a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6531', '1.0919495', '0.4604408', '0.41863831', '0.27991304', '0.21791844']
model name:
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Ti']
representative atom coordinates = [[0.72008696 0.13872527 0.55125177]
[0.4604408 0. 0.33333333]]
spacegroup = 152
cell = [[5.6531, 0, 0], [-2.82655, 4.8957282101338, 0], [0, 0, 6.1729]]
=========================================
Step Time Energy fmax
BFGS: 0 10:20:42 -28.634510 14.386496
BFGS: 1 10:20:42 -32.978876 12.888256
BFGS: 2 10:20:42 -36.778103 11.057513
BFGS: 3 10:20:42 -39.959538 8.899523
BFGS: 4 10:20:42 -42.355414 5.181221
BFGS: 5 10:20:42 -43.691667 2.542358
BFGS: 6 10:20:42 -44.430939 2.636237
BFGS: 7 10:20:42 -44.838390 2.403814
BFGS: 8 10:20:42 -45.090683 2.094121
BFGS: 9 10:20:42 -45.260901 1.763822
BFGS: 10 10:20:42 -45.391727 1.467491
BFGS: 11 10:20:42 -45.504464 1.213152
BFGS: 12 10:20:42 -45.613409 1.076130
BFGS: 13 10:20:42 -45.778235 1.384014
BFGS: 14 10:20:43 -46.019637 1.488031
BFGS: 15 10:20:43 -46.222273 1.333240
BFGS: 16 10:20:43 -46.384004 1.158624
BFGS: 17 10:20:43 -46.533826 1.043141
BFGS: 18 10:20:43 -46.671301 0.960884
BFGS: 19 10:20:43 -46.800011 1.003555
BFGS: 20 10:20:43 -46.939204 1.123652
BFGS: 21 10:20:43 -47.099779 1.244055
BFGS: 22 10:20:43 -47.284320 1.345018
BFGS: 23 10:20:43 -47.491101 1.420416
BFGS: 24 10:20:43 -47.714884 1.449647
BFGS: 25 10:20:43 -47.947919 1.415341
BFGS: 26 10:20:43 -48.179831 1.324438
BFGS: 27 10:20:43 -48.402901 1.214271
BFGS: 28 10:20:43 -48.612562 1.080461
BFGS: 29 10:20:43 -48.804469 0.977460
BFGS: 30 10:20:43 -48.971036 0.894414
BFGS: 31 10:20:44 -49.109389 0.848824
BFGS: 32 10:20:44 -49.247753 0.879367
BFGS: 33 10:20:44 -49.375691 0.864523
BFGS: 34 10:20:44 -49.488915 0.768946
BFGS: 35 10:20:44 -49.577903 0.621568
BFGS: 36 10:20:44 -49.646137 0.516170
BFGS: 37 10:20:44 -49.696562 0.450806
BFGS: 38 10:20:44 -49.733008 0.370727
BFGS: 39 10:20:44 -49.824291 0.283342
BFGS: 40 10:20:44 -49.842233 0.192142
BFGS: 41 10:20:44 -49.847490 0.146552
BFGS: 42 10:20:44 -49.854314 0.176555
BFGS: 43 10:20:44 -49.857412 0.206866
BFGS: 44 10:20:44 -49.858952 0.180090
BFGS: 45 10:20:44 -49.863161 0.045237
BFGS: 46 10:20:44 -49.863546 0.026708
BFGS: 47 10:20:44 -49.863628 0.019516
BFGS: 48 10:20:44 -49.863685 0.015675
BFGS: 49 10:20:45 -49.863776 0.011251
BFGS: 50 10:20:45 -49.863824 0.008797
BFGS: 51 10:20:45 -49.863839 0.007167
BFGS: 52 10:20:45 -49.863844 0.006555
BFGS: 53 10:20:45 -49.863851 0.005852
BFGS: 54 10:20:45 -49.863860 0.004707
BFGS: 55 10:20:45 -49.863868 0.002702
BFGS: 56 10:20:45 -49.863870 0.000824
BFGS: 57 10:20:45 -49.863870 0.000113
BFGS: 58 10:20:45 -49.863870 0.000009
BFGS: 59 10:20:45 -49.863870 0.000000
BFGS: 60 10:20:45 -49.863870 0.000000
BFGS: 61 10:20:45 -49.863870 0.000000
Minimization converged after 61 steps.
Maximum force component: 3.8723826614584566e-10 eV/Angstrom
Maximum stress component: 2.1995820677555982e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti']
basis = [[6.76540030e-01 5.28431304e-02 5.80928407e-01]
[9.47156870e-01 6.23696899e-01 9.14261740e-01]
[3.76303101e-01 3.23459970e-01 2.47595074e-01]
[5.28431304e-02 6.76540030e-01 4.19071593e-01]
[6.23696899e-01 9.47156870e-01 8.57382598e-02]
[3.23459970e-01 3.76303101e-01 7.52404926e-01]
[4.08213235e-01 6.80321483e-17 3.33333333e-01]
[1.00000000e+00 4.08213235e-01 6.66666667e-01]
[5.91786765e-01 5.91786765e-01 1.00000000e+00]]
cellpar = Cell([[4.8202950335954995, 6.313870729403976e-17, 1.3580134490566494e-38], [-2.4101475167977497, 4.1744979528296655, 9.897674550768767e-40], [1.2914951185015494e-38, -1.647549893196456e-37, 5.800449326585293]])
forces = [[ 2.38838057e-11 3.87238266e-10 3.21009889e-10]
[-3.47300079e-10 -1.72935151e-10 3.21009889e-10]
[ 3.23416273e-10 -2.14303116e-10 3.21009889e-10]
[ 3.23416273e-10 2.14303116e-10 -3.21009889e-10]
[ 2.38838057e-11 -3.87238266e-10 -3.21009889e-10]
[-3.47300079e-10 1.72935151e-10 -3.21009889e-10]
[ 2.23127839e-10 2.92264337e-27 6.28614233e-49]
[-1.11563920e-10 1.93234377e-10 4.58155926e-50]
[-1.11563920e-10 -1.93234377e-10 -1.52524924e-30]]
stress = [-2.19958207e-11 -2.19958207e-11 1.64145114e-12 -7.66048410e-49
-3.53188345e-51 3.55755365e-27]
energy per atom = -5.540430000848866
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0