element(s):
['O', 'Ti']
AFLOW prototype label:
A2B_hP9_189_fg_ad
Parameter names:
['a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.3948', '0.58415511', '0.5999051', '0.26202319']
model name:
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Ti', 'Ti']
representative atom coordinates = [[0.4000949 0. 0. ]
[0.73797681 0. 0.5 ]
[0. 0. 0. ]
[0.33333333 0.66666667 0.5 ]]
spacegroup = 189
cell = [[5.3948, 0, 0], [-2.6974, 4.6720338483363, 0], [0, 0, 3.1514]]
=========================================
Step Time Energy fmax
BFGS: 0 22:16:13 -32.566030 5.995306
BFGS: 1 22:16:13 -33.533830 5.934044
BFGS: 2 22:16:13 -34.474678 5.851472
BFGS: 3 22:16:13 -35.384570 5.735574
BFGS: 4 22:16:13 -36.259130 5.597548
BFGS: 5 22:16:13 -37.109139 5.421845
BFGS: 6 22:16:13 -37.940409 5.386520
BFGS: 7 22:16:13 -38.763026 5.344342
BFGS: 8 22:16:13 -39.569057 5.258649
BFGS: 9 22:16:13 -40.351661 5.121907
BFGS: 10 22:16:13 -41.107638 4.919506
BFGS: 11 22:16:13 -41.831428 4.624491
BFGS: 12 22:16:13 -42.515117 4.296077
BFGS: 13 22:16:13 -43.148006 3.972278
BFGS: 14 22:16:13 -43.723776 3.631870
BFGS: 15 22:16:13 -44.239432 3.256211
BFGS: 16 22:16:13 -44.690961 2.801258
BFGS: 17 22:16:13 -45.066632 2.267116
BFGS: 18 22:16:13 -45.364268 1.708749
BFGS: 19 22:16:13 -45.597450 1.415938
BFGS: 20 22:16:13 -45.800323 1.448135
BFGS: 21 22:16:13 -45.972922 1.481131
BFGS: 22 22:16:13 -46.124972 1.467951
BFGS: 23 22:16:13 -46.271598 1.491514
BFGS: 24 22:16:13 -46.404713 1.341142
BFGS: 25 22:16:13 -46.523145 1.155270
BFGS: 26 22:16:13 -46.631288 1.050454
BFGS: 27 22:16:13 -46.733050 1.073831
BFGS: 28 22:16:13 -46.836813 1.095115
BFGS: 29 22:16:13 -46.938472 1.073312
BFGS: 30 22:16:13 -47.035167 1.151329
BFGS: 31 22:16:13 -47.129242 1.224588
BFGS: 32 22:16:13 -47.219603 1.293846
BFGS: 33 22:16:13 -47.309700 1.340936
BFGS: 34 22:16:13 -47.404204 1.418151
BFGS: 35 22:16:13 -47.513567 1.542451
BFGS: 36 22:16:13 -47.652054 1.652963
BFGS: 37 22:16:13 -47.806633 1.745714
BFGS: 38 22:16:13 -47.984338 1.813616
BFGS: 39 22:16:13 -48.201754 1.854320
BFGS: 40 22:16:13 -48.454563 2.200915
BFGS: 41 22:16:13 -48.740318 2.497621
BFGS: 42 22:16:13 -49.049983 2.689483
BFGS: 43 22:16:13 -49.363796 2.685406
BFGS: 44 22:16:13 -49.656902 2.615258
BFGS: 45 22:16:13 -49.917230 2.183036
BFGS: 46 22:16:13 -50.137220 1.657596
BFGS: 47 22:16:13 -50.316158 1.298537
BFGS: 48 22:16:13 -50.462886 1.100471
BFGS: 49 22:16:13 -50.582287 0.946627
BFGS: 50 22:16:13 -50.682919 0.866777
BFGS: 51 22:16:13 -50.772178 0.837553
BFGS: 52 22:16:13 -50.855499 0.847111
BFGS: 53 22:16:13 -50.938259 0.968684
BFGS: 54 22:16:13 -51.019830 1.059369
BFGS: 55 22:16:13 -51.104574 1.092829
BFGS: 56 22:16:13 -51.191448 1.067011
BFGS: 57 22:16:13 -51.278070 0.924433
BFGS: 58 22:16:13 -51.362451 0.891004
BFGS: 59 22:16:13 -51.449250 0.942255
BFGS: 60 22:16:13 -51.546102 0.972019
BFGS: 61 22:16:14 -51.656595 1.036900
BFGS: 62 22:16:14 -51.783847 1.132073
BFGS: 63 22:16:14 -51.945689 1.696611
BFGS: 64 22:16:14 -52.168009 2.579627
BFGS: 65 22:16:14 -52.317292 4.732148
BFGS: 66 22:16:14 -52.521959 5.515355
BFGS: 67 22:16:14 -52.771524 6.148359
BFGS: 68 22:16:14 -53.059523 6.476894
BFGS: 69 22:16:14 -53.371982 6.547255
BFGS: 70 22:16:14 -53.669588 6.133113
BFGS: 71 22:16:14 -53.964606 5.490333
BFGS: 72 22:16:14 -54.255694 4.649798
BFGS: 73 22:16:14 -54.543348 3.644182
BFGS: 74 22:16:14 -54.827271 2.503372
BFGS: 75 22:16:14 -55.107321 2.097348
BFGS: 76 22:16:14 -55.382748 2.007721
BFGS: 77 22:16:14 -55.616450 2.204567
BFGS: 78 22:16:14 -55.798027 2.314793
BFGS: 79 22:16:14 -55.942516 2.984903
BFGS: 80 22:16:14 -56.074219 3.156078
BFGS: 81 22:16:14 -56.222825 2.738016
BFGS: 82 22:16:14 -56.345098 2.136883
BFGS: 83 22:16:14 -56.419895 1.249559
BFGS: 84 22:16:14 -56.445721 1.243489
BFGS: 85 22:16:14 -56.489015 1.255464
BFGS: 86 22:16:14 -56.562487 1.819831
BFGS: 87 22:16:14 -56.590072 1.272146
BFGS: 88 22:16:14 -56.654031 1.312407
BFGS: 89 22:16:14 -56.624583 4.389098
BFGS: 90 22:16:14 -56.730613 0.382447
BFGS: 91 22:16:14 -56.732658 0.057213
BFGS: 92 22:16:14 -56.732931 0.028259
BFGS: 93 22:16:14 -56.732973 0.023344
BFGS: 94 22:16:14 -56.733178 0.037049
BFGS: 95 22:16:14 -56.733550 0.055024
BFGS: 96 22:16:14 -56.734241 0.055418
BFGS: 97 22:16:14 -56.734902 0.033517
BFGS: 98 22:16:14 -56.735218 0.017990
BFGS: 99 22:16:14 -56.735274 0.006359
BFGS: 100 22:16:14 -56.735276 0.002308
BFGS: 101 22:16:14 -56.735277 0.000595
BFGS: 102 22:16:14 -56.735277 0.000019
BFGS: 103 22:16:14 -56.735277 0.000001
BFGS: 104 22:16:14 -56.735277 0.000000
BFGS: 105 22:16:14 -56.735277 0.000000
Minimization converged after 105 steps.
Maximum force component: 1.546762961014087e-09 eV/Angstrom
Maximum stress component: 2.405316307601194e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti']
basis = [[2.86438729e-01 2.60505295e-32 1.24063143e-34]
[1.00000000e+00 2.86438729e-01 6.78472070e-35]
[7.13561271e-01 7.13561271e-01 1.92015099e-35]
[7.75024973e-01 4.31689654e-32 5.00000000e-01]
[1.00000000e+00 7.75024973e-01 5.00000000e-01]
[2.24975027e-01 2.24975027e-01 5.00000000e-01]
[8.23180118e-17 0.00000000e+00 2.54274031e-69]
[3.33333333e-01 6.66666667e-01 5.00000000e-01]
[6.66666667e-01 3.33333333e-01 5.00000000e-01]]
cellpar = Cell([[4.780588095924418, 6.582683660886359e-17, 3.886512535354373e-37], [-2.390294047962209, 4.140110736100024, 2.165031240918118e-37], [2.1328983691266942e-36, 4.003780394250999e-36, 1.8234294999786014]])
forces = [[-1.54676296e-09 -2.12976433e-26 -1.25748412e-46]
[ 7.73381481e-10 -1.33953602e-09 -7.00497526e-47]
[ 7.73381481e-10 1.33953602e-09 1.95798165e-46]
[ 7.15168472e-10 9.84731922e-27 5.81416172e-47]
[-3.57584236e-10 6.19354064e-10 1.49836692e-32]
[-3.57584236e-10 -6.19354064e-10 -9.05301445e-47]
[ 7.85670636e-32 -1.36082146e-31 -7.11628544e-69]
[ 3.92835318e-32 -6.80410730e-32 -3.55814272e-69]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [ 2.40531631e-10 2.40531631e-10 -1.13782453e-10 -8.70799665e-33
-3.15559187e-46 -5.92528568e-26]
energy per atom = -6.303919619817071
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0