element(s): ['O', 'Ti'] AFLOW prototype label: AB3_hP24_149_acgi_3l Parameter names: ['a', 'c/a', 'z3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.245', '2.7803051', '0.66669015', '0.66681082', '0.3333806', '0.0032660684', '0.57847253', '0.99559119', '0.66604101', '0.75513374', '0.32894732', '0.99490721', '0.91137624'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0. ] [0. 0. 0.66669015] [0.66666667 0.33333333 0.66681082] [0.99673393 0.33011453 0.57847253] [0.33395899 0.32955018 0.75513374] [0.00509279 0.33404011 0.91137624]] spacegroup = 149 cell = [[5.245, 0, 0], [-2.6225, 4.5423032428494, 0], [0, 0, 14.5827]] ========================================= Step Time Energy fmax BFGS: 0 11:23:10 -131.208179 3.462345 BFGS: 1 11:23:10 -131.984739 3.364524 BFGS: 2 11:23:10 -132.632920 3.251006 BFGS: 3 11:23:10 -133.171863 3.128750 BFGS: 4 11:23:10 -133.626730 3.000171 BFGS: 5 11:23:10 -134.018883 2.864243 BFGS: 6 11:23:10 -134.362656 2.725329 BFGS: 7 11:23:10 -134.669634 2.586471 BFGS: 8 11:23:10 -134.948373 2.447163 BFGS: 9 11:23:10 -135.205268 2.312934 BFGS: 10 11:23:10 -135.444409 2.181405 BFGS: 11 11:23:10 -135.668553 2.050649 BFGS: 12 11:23:10 -135.879032 1.918974 BFGS: 13 11:23:10 -136.076738 1.786416 BFGS: 14 11:23:10 -136.262203 1.653093 BFGS: 15 11:23:10 -136.435698 1.519238 BFGS: 16 11:23:10 -136.597305 1.385150 BFGS: 17 11:23:10 -136.746962 1.250973 BFGS: 18 11:23:10 -136.884500 1.116993 BFGS: 19 11:23:10 -137.009667 0.983574 BFGS: 20 11:23:10 -137.122362 0.856179 BFGS: 21 11:23:10 -137.222141 0.730283 BFGS: 22 11:23:10 -137.308712 0.605507 BFGS: 23 11:23:10 -137.381826 0.482388 BFGS: 24 11:23:10 -137.441239 0.361148 BFGS: 25 11:23:10 -137.486674 0.241839 BFGS: 26 11:23:10 -137.517790 0.156737 BFGS: 27 11:23:10 -137.533832 0.099620 BFGS: 28 11:23:10 -137.536657 0.075485 BFGS: 29 11:23:10 -137.538403 0.054734 BFGS: 30 11:23:10 -137.540346 0.042832 BFGS: 31 11:23:10 -137.540771 0.028578 BFGS: 32 11:23:10 -137.540845 0.022582 BFGS: 33 11:23:11 -137.540873 0.020173 BFGS: 34 11:23:11 -137.540914 0.017264 BFGS: 35 11:23:11 -137.540948 0.015916 BFGS: 36 11:23:11 -137.540971 0.015868 BFGS: 37 11:23:11 -137.540995 0.015293 BFGS: 38 11:23:11 -137.541030 0.012842 BFGS: 39 11:23:11 -137.541068 0.009175 BFGS: 40 11:23:11 -137.541101 0.006184 BFGS: 41 11:23:11 -137.541111 0.005357 BFGS: 42 11:23:11 -137.541115 0.003471 BFGS: 43 11:23:11 -137.541118 0.002018 BFGS: 44 11:23:11 -137.541119 0.001583 BFGS: 45 11:23:11 -137.541119 0.001310 BFGS: 46 11:23:11 -137.541120 0.001088 BFGS: 47 11:23:11 -137.541120 0.000758 BFGS: 48 11:23:11 -137.541120 0.000406 BFGS: 49 11:23:11 -137.541120 0.000358 BFGS: 50 11:23:11 -137.541120 0.000302 BFGS: 51 11:23:11 -137.541120 0.000187 BFGS: 52 11:23:11 -137.541120 0.000059 BFGS: 53 11:23:11 -137.541120 0.000048 BFGS: 54 11:23:11 -137.541120 0.000037 BFGS: 55 11:23:11 -137.541120 0.000028 BFGS: 56 11:23:11 -137.541120 0.000013 BFGS: 57 11:23:11 -137.541120 0.000011 BFGS: 58 11:23:11 -137.541120 0.000009 BFGS: 59 11:23:11 -137.541120 0.000007 BFGS: 60 11:23:11 -137.541120 0.000004 BFGS: 61 11:23:11 -137.541120 0.000003 BFGS: 62 11:23:11 -137.541120 0.000001 BFGS: 63 11:23:11 -137.541120 0.000000 BFGS: 64 11:23:11 -137.541120 0.000000 BFGS: 65 11:23:11 -137.541120 0.000000 BFGS: 66 11:23:11 -137.541120 0.000000 BFGS: 67 11:23:11 -137.541120 0.000000 BFGS: 68 11:23:11 -137.541120 0.000000 BFGS: 69 11:23:11 -137.541120 0.000000 BFGS: 70 11:23:11 -137.541120 0.000000 BFGS: 71 11:23:11 -137.541120 0.000000 BFGS: 72 11:23:11 -137.541120 0.000000 BFGS: 73 11:23:11 -137.541120 0.000000 BFGS: 74 11:23:11 -137.541120 0.000000 BFGS: 75 11:23:11 -137.541120 0.000000 BFGS: 76 11:23:11 -137.541120 0.000000 BFGS: 77 11:23:11 -137.541120 0.000000 BFGS: 78 11:23:11 -137.541120 0.000000 BFGS: 79 11:23:11 -137.541120 0.000000 BFGS: 80 11:23:11 -137.541120 0.000000 Minimization converged after 80 steps. Maximum force component: 9.812808349560517e-09 eV/Angstrom Maximum stress component: 3.924676871903145e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[7.75509823e-86 9.00871582e-86 2.85548472e-34] [3.33333333e-01 6.66666667e-01 1.53203651e-35] [0.00000000e+00 6.11771341e-36 6.67087674e-01] [0.00000000e+00 1.25875375e-37 3.32912326e-01] [6.66666667e-01 3.33333333e-01 6.69190374e-01] [6.66666667e-01 3.33333333e-01 3.30809626e-01] [4.09670870e-03 3.37287812e-01 5.83314391e-01] [6.62712188e-01 6.66808896e-01 5.83314391e-01] [3.33191104e-01 9.95903291e-01 5.83314391e-01] [6.62712188e-01 9.95903291e-01 4.16685609e-01] [3.33191104e-01 3.37287812e-01 4.16685609e-01] [4.09670870e-03 6.66808896e-01 4.16685609e-01] [3.39359395e-01 3.32169462e-01 7.50024345e-01] [6.67830538e-01 7.18993365e-03 7.50024345e-01] [9.92810066e-01 6.60640605e-01 7.50024345e-01] [6.67830538e-01 6.60640605e-01 2.49975655e-01] [9.92810066e-01 3.32169462e-01 2.49975655e-01] [3.39359395e-01 7.18993365e-03 2.49975655e-01] [6.46100400e-03 3.38849486e-01 9.16870916e-01] [6.61150514e-01 6.67611518e-01 9.16870916e-01] [3.32388482e-01 9.93538996e-01 9.16870916e-01] [6.61150514e-01 9.93538996e-01 8.31290843e-02] [3.32388482e-01 3.38849486e-01 8.31290843e-02] [6.46100400e-03 6.67611518e-01 8.31290843e-02]] cellpar = Cell([[4.948447402251655, 1.9272677528743172e-17, 2.013379298748421e-37], [-2.4742237011258275, 4.285481159641046, 1.5621815491832056e-37], [5.6754535708054815e-37, -3.6353717140124e-36, 14.214953266431525]]) forces = [[ 6.50606116e-31 -5.63441424e-31 9.34468408e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.13091401e-47 3.28657074e-46 -1.28510791e-09] [ 5.13091401e-47 -3.28657074e-46 1.28510791e-09] [-1.82411922e-46 1.16842668e-45 -4.56875721e-09] [-8.13257645e-32 -1.16874342e-45 4.56875721e-09] [-1.25858121e-09 9.81280835e-09 -1.36951366e-09] [-7.86885071e-09 -5.99636748e-09 -1.36951366e-09] [ 9.12743192e-09 -3.81644087e-09 -1.36951366e-09] [-9.12743192e-09 -3.81644087e-09 1.36951366e-09] [ 1.25858121e-09 9.81280835e-09 1.36951366e-09] [ 7.86885071e-09 -5.99636748e-09 1.36951366e-09] [-4.02083534e-09 -2.41616863e-10 -6.85667022e-10] [ 2.21966401e-09 -3.36133712e-09 -6.85667022e-10] [ 1.80117133e-09 3.60295398e-09 -6.85667022e-10] [-1.80117133e-09 3.60295398e-09 6.85667022e-10] [ 4.02083534e-09 -2.41616863e-10 6.85667022e-10] [-2.21966401e-09 -3.36133712e-09 6.85667022e-10] [ 3.63670744e-10 -4.85834861e-09 4.34193160e-09] [ 4.02561795e-09 2.74412241e-09 4.34193160e-09] [-4.38928869e-09 2.11422620e-09 4.34193160e-09] [ 4.38928869e-09 2.11422620e-09 -4.34193160e-09] [-3.63670744e-10 -4.85834861e-09 -4.34193160e-09] [-4.02561795e-09 2.74412241e-09 -4.34193160e-09]] stress = [-3.14738584e-13 -3.14738584e-13 -3.92467687e-12 -5.39565491e-34 1.88034241e-47 -2.07980934e-30] energy per atom = -5.730879996800732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0