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_002 ==== 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 16:53:28 -131.208179 3.462345 BFGS: 1 16:53:28 -131.984739 3.364524 BFGS: 2 16:53:28 -132.632920 3.251006 BFGS: 3 16:53:28 -133.171863 3.128750 BFGS: 4 16:53:28 -133.626730 3.000171 BFGS: 5 16:53:28 -134.018883 2.864243 BFGS: 6 16:53:28 -134.362656 2.725329 BFGS: 7 16:53:28 -134.669634 2.586471 BFGS: 8 16:53:28 -134.948373 2.447163 BFGS: 9 16:53:28 -135.205268 2.312934 BFGS: 10 16:53:28 -135.444409 2.181405 BFGS: 11 16:53:28 -135.668553 2.050649 BFGS: 12 16:53:28 -135.879032 1.918974 BFGS: 13 16:53:28 -136.076738 1.786416 BFGS: 14 16:53:28 -136.262203 1.653093 BFGS: 15 16:53:28 -136.435698 1.519238 BFGS: 16 16:53:28 -136.597305 1.385150 BFGS: 17 16:53:28 -136.746962 1.250973 BFGS: 18 16:53:28 -136.884500 1.116993 BFGS: 19 16:53:28 -137.009667 0.983574 BFGS: 20 16:53:28 -137.122362 0.856179 BFGS: 21 16:53:28 -137.222141 0.730283 BFGS: 22 16:53:28 -137.308712 0.605507 BFGS: 23 16:53:28 -137.381826 0.482388 BFGS: 24 16:53:28 -137.441239 0.361148 BFGS: 25 16:53:28 -137.486674 0.241839 BFGS: 26 16:53:28 -137.517790 0.156737 BFGS: 27 16:53:28 -137.533832 0.099620 BFGS: 28 16:53:28 -137.536657 0.075485 BFGS: 29 16:53:28 -137.538403 0.054734 BFGS: 30 16:53:28 -137.540346 0.042832 BFGS: 31 16:53:28 -137.540771 0.028578 BFGS: 32 16:53:28 -137.540845 0.022582 BFGS: 33 16:53:28 -137.540873 0.020173 BFGS: 34 16:53:28 -137.540914 0.017264 BFGS: 35 16:53:28 -137.540948 0.015916 BFGS: 36 16:53:28 -137.540971 0.015868 BFGS: 37 16:53:28 -137.540995 0.015293 BFGS: 38 16:53:28 -137.541030 0.012842 BFGS: 39 16:53:28 -137.541068 0.009175 BFGS: 40 16:53:28 -137.541101 0.006184 BFGS: 41 16:53:28 -137.541111 0.005357 BFGS: 42 16:53:28 -137.541115 0.003471 BFGS: 43 16:53:28 -137.541118 0.002018 BFGS: 44 16:53:28 -137.541119 0.001583 BFGS: 45 16:53:28 -137.541119 0.001310 BFGS: 46 16:53:28 -137.541120 0.001088 BFGS: 47 16:53:28 -137.541120 0.000758 BFGS: 48 16:53:28 -137.541120 0.000406 BFGS: 49 16:53:28 -137.541120 0.000358 BFGS: 50 16:53:28 -137.541120 0.000302 BFGS: 51 16:53:28 -137.541120 0.000187 BFGS: 52 16:53:28 -137.541120 0.000059 BFGS: 53 16:53:28 -137.541120 0.000048 BFGS: 54 16:53:28 -137.541120 0.000037 BFGS: 55 16:53:28 -137.541120 0.000028 BFGS: 56 16:53:28 -137.541120 0.000013 BFGS: 57 16:53:28 -137.541120 0.000011 BFGS: 58 16:53:28 -137.541120 0.000009 BFGS: 59 16:53:28 -137.541120 0.000007 BFGS: 60 16:53:28 -137.541120 0.000004 BFGS: 61 16:53:28 -137.541120 0.000003 BFGS: 62 16:53:28 -137.541120 0.000001 BFGS: 63 16:53:28 -137.541120 0.000000 BFGS: 64 16:53:28 -137.541120 0.000000 BFGS: 65 16:53:28 -137.541120 0.000000 BFGS: 66 16:53:28 -137.541120 0.000000 BFGS: 67 16:53:28 -137.541120 0.000000 BFGS: 68 16:53:28 -137.541120 0.000000 BFGS: 69 16:53:28 -137.541120 0.000000 BFGS: 70 16:53:29 -137.541120 0.000000 BFGS: 71 16:53:29 -137.541120 0.000000 BFGS: 72 16:53:29 -137.541120 0.000000 BFGS: 73 16:53:29 -137.541120 0.000000 BFGS: 74 16:53:29 -137.541120 0.000000 BFGS: 75 16:53:29 -137.541120 0.000000 BFGS: 76 16:53:29 -137.541120 0.000000 BFGS: 77 16:53:29 -137.541120 0.000000 BFGS: 78 16:53:29 -137.541120 0.000000 BFGS: 79 16:53:29 -137.541120 0.000000 BFGS: 80 16:53:29 -137.541120 0.000000 Minimization converged after 80 steps. Maximum force component: 9.812814582872983e-09 eV/Angstrom Maximum stress component: 3.925210900172193e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 3.33985945e-36] [2.36965773e-37 0.00000000e+00 6.67087674e-01] [0.00000000e+00 1.00308851e-36 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([[4.948447402251657, 1.515406040564857e-17, 2.0703519423176843e-37], [-2.4742237011258283, 4.2854811596410425, 4.505232853712411e-37], [5.805417809845823e-37, -6.337591997112043e-36, 14.214953266431523]]) forces = [[-5.69280352e-31 5.63441424e-31 2.33617102e-31] [ 1.90819465e-68 -2.08311607e-67 4.67234204e-31] [-5.24846164e-47 5.72958047e-46 -1.28512089e-09] [ 5.24846164e-47 -5.72958047e-46 1.28512089e-09] [-1.86589174e-46 2.03693532e-45 -4.56876056e-09] [-3.25303058e-31 -2.03793152e-45 4.56876056e-09] [-1.25859297e-09 9.81281458e-09 -1.36954548e-09] [-7.86885023e-09 -5.99638078e-09 -1.36954548e-09] [ 9.12744320e-09 -3.81643380e-09 -1.36954548e-09] [-9.12744320e-09 -3.81643380e-09 1.36954548e-09] [ 1.25859297e-09 9.81281458e-09 1.36954548e-09] [ 7.86885023e-09 -5.99638078e-09 1.36954548e-09] [-4.02082497e-09 -2.41612495e-10 -6.85663530e-10] [ 2.21965504e-09 -3.36133032e-09 -6.85663530e-10] [ 1.80116992e-09 3.60294281e-09 -6.85663530e-10] [-1.80116992e-09 3.60294281e-09 6.85663530e-10] [ 4.02082497e-09 -2.41612495e-10 6.85663530e-10] [-2.21965504e-09 -3.36133032e-09 6.85663530e-10] [ 3.63675287e-10 -4.85834625e-09 4.34193646e-09] [ 4.02561363e-09 2.74412516e-09 4.34193646e-09] [-4.38928892e-09 2.11422109e-09 4.34193646e-09] [ 4.38928892e-09 2.11422109e-09 -4.34193646e-09] [-3.63675287e-10 -4.85834625e-09 -4.34193646e-09] [-4.02561363e-09 2.74412516e-09 -4.34193646e-09]] stress = [-3.15865567e-13 -3.15865567e-13 -3.92521090e-12 1.88847922e-33 2.13396132e-47 1.12870383e-28] energy per atom = -5.730879996800734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0