element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.2438', '0.62021816', '1.2421526', '0.00053906813', '0.3526683', '0.13234057', '0.90834089', '0.24045495', '0.59283068'] Parameter values for parameter set 1: ['6.5854', '0.60590093', '0.9713457', '0.64837369', '0.65346583', '0.55137193', '0.11216446', '0.43393207', '0.84022001'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[5.3906813e-04 2.5000000e-01 3.5266830e-01] [1.3234057e-01 2.5000000e-01 9.0834089e-01] [2.4045495e-01 2.5000000e-01 5.9283068e-01]] spacegroup = 62 cell = [[5.2438, 0, 0], [0, 3.2523, 0], [0, 0, 6.5136]] ========================================= Step Time Energy fmax BFGS: 0 18:42:25 -64.262018 5.3360 BFGS: 1 18:42:25 -65.395795 5.4092 BFGS: 2 18:42:25 -66.552350 5.5127 BFGS: 3 18:42:25 -67.773545 5.7496 BFGS: 4 18:42:25 -69.072471 5.9460 BFGS: 5 18:42:25 -70.477660 6.1241 BFGS: 6 18:42:25 -71.954051 6.2589 BFGS: 7 18:42:25 -73.379684 6.1406 BFGS: 8 18:42:25 -74.583349 5.8333 BFGS: 9 18:42:25 -75.600079 5.4573 BFGS: 10 18:42:25 -76.486798 5.0660 BFGS: 11 18:42:25 -77.278247 4.6771 BFGS: 12 18:42:25 -77.991081 4.3002 BFGS: 13 18:42:25 -78.633106 3.9314 BFGS: 14 18:42:25 -79.209482 3.5515 BFGS: 15 18:42:25 -79.726018 3.1569 BFGS: 16 18:42:25 -80.186511 2.7441 BFGS: 17 18:42:25 -80.593167 2.2614 BFGS: 18 18:42:25 -80.929095 1.6629 BFGS: 19 18:42:25 -81.189050 1.1209 BFGS: 20 18:42:25 -81.378172 0.8582 BFGS: 21 18:42:25 -81.514627 1.1533 BFGS: 22 18:42:25 -81.625614 1.4429 BFGS: 23 18:42:25 -81.732072 1.5384 BFGS: 24 18:42:25 -81.833879 1.2266 BFGS: 25 18:42:25 -81.939141 0.8784 BFGS: 26 18:42:25 -82.028255 0.6207 BFGS: 27 18:42:25 -82.084949 0.5691 BFGS: 28 18:42:25 -82.124223 0.4636 BFGS: 29 18:42:25 -82.148089 0.3719 BFGS: 30 18:42:25 -82.168201 0.2415 BFGS: 31 18:42:25 -82.175860 0.1890 BFGS: 32 18:42:25 -82.180769 0.1330 BFGS: 33 18:42:25 -82.182883 0.1289 BFGS: 34 18:42:25 -82.185603 0.1450 BFGS: 35 18:42:25 -82.187796 0.1357 BFGS: 36 18:42:25 -82.189256 0.0910 BFGS: 37 18:42:25 -82.189720 0.0815 BFGS: 38 18:42:25 -82.189891 0.0869 BFGS: 39 18:42:25 -82.190017 0.0924 BFGS: 40 18:42:25 -82.190188 0.0972 BFGS: 41 18:42:25 -82.190415 0.0968 BFGS: 42 18:42:25 -82.190602 0.0874 BFGS: 43 18:42:25 -82.190680 0.0759 BFGS: 44 18:42:25 -82.190703 0.0694 BFGS: 45 18:42:25 -82.190715 0.0651 BFGS: 46 18:42:25 -82.190721 0.0622 BFGS: 47 18:42:25 -82.190725 0.0603 BFGS: 48 18:42:25 -82.190728 0.0596 BFGS: 49 18:42:25 -82.190730 0.0598 BFGS: 50 18:42:25 -82.190731 0.0604 BFGS: 51 18:42:25 -82.190731 0.0610 BFGS: 52 18:42:25 -82.190731 0.0614 BFGS: 53 18:42:25 -82.190731 0.0618 BFGS: 54 18:42:25 -82.190731 0.0618 BFGS: 55 18:42:25 -82.190731 0.0622 BFGS: 56 18:42:25 -82.190731 0.0625 BFGS: 57 18:42:25 -82.190732 0.0632 BFGS: 58 18:42:25 -82.190733 0.0642 BFGS: 59 18:42:25 -82.190735 0.0658 BFGS: 60 18:42:25 -82.190741 0.0681 BFGS: 61 18:42:25 -82.190757 0.0713 BFGS: 62 18:42:25 -82.190796 0.0747 BFGS: 63 18:42:25 -82.190886 0.0758 BFGS: 64 18:42:25 -82.191063 0.0679 BFGS: 65 18:42:25 -82.191298 0.0436 BFGS: 66 18:42:25 -82.191457 0.0206 BFGS: 67 18:42:25 -82.191497 0.0043 BFGS: 68 18:42:25 -82.191500 0.0005 BFGS: 69 18:42:25 -82.191500 0.0001 BFGS: 70 18:42:25 -82.191500 0.0000 BFGS: 71 18:42:25 -82.191500 0.0000 BFGS: 72 18:42:25 -82.191500 0.0000 BFGS: 73 18:42:25 -82.191500 0.0000 Minimization converged after 73 steps. Maximum force component: 4.98784213931458e-09 eV/Angstrom Maximum stress component: 5.886913791120724e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.93758107 0.25 0.38138518] [0.56241893 0.75 0.88138518] [0.06241893 0.75 0.61861482] [0.43758107 0.25 0.11861482] [0.11312022 0.25 0.93726677] [0.38687978 0.75 0.43726677] [0.88687978 0.75 0.06273323] [0.61312022 0.25 0.56273323] [0.29501805 0.25 0.5358806 ] [0.20498195 0.75 0.0358806 ] [0.70498195 0.75 0.4641194 ] [0.79501805 0.25 0.9641194 ]] cellpar = Cell([[5.033222453851426, 1.967436837495242e-35, 0.0], [9.077586460750755e-36, 2.9226376813175934, 0.0], [0.0, 0.0, 6.296308105717337]]) forces = [[-1.25684519e-09 -5.76388652e-31 3.76749492e-09] [ 1.25684519e-09 -1.15277730e-30 3.76749492e-09] [ 1.25684519e-09 5.76388652e-31 -3.76749492e-09] [-1.25684519e-09 -1.15277730e-30 -3.76749492e-09] [ 3.89761924e-10 1.52354078e-45 8.28680111e-10] [-3.89761924e-10 -1.52354078e-45 8.28680111e-10] [-3.89761924e-10 -1.52354078e-45 -8.28680111e-10] [ 3.89761924e-10 1.52354078e-45 -8.28680111e-10] [ 4.98784214e-09 1.94969812e-44 1.40543687e-09] [-4.98784214e-09 -5.76388652e-31 1.40543687e-09] [-4.98784214e-09 -1.94969812e-44 -1.40543687e-09] [ 4.98784214e-09 5.76388652e-31 -1.40543687e-09]] stress = [ 9.62487300e-11 -5.88691379e-10 -2.42992203e-10 0.00000000e+00 0.00000000e+00 -5.36264847e-32] energy per atom = -6.849291676815284 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.64837369 0.25 0.65346583] [0.55137193 0.25 0.11216446] [0.43393207 0.25 0.84022001]] spacegroup = 62 cell = [[6.5854, 0, 0], [0, 3.9901, 0], [0, 0, 6.3967]] ========================================= Step Time Energy fmax BFGS: 0 18:42:26 -61.092475 12.8925 BFGS: 1 18:42:26 -63.368020 4.3542 BFGS: 2 18:42:26 -63.971150 3.6014 BFGS: 3 18:42:26 -64.508793 3.3006 BFGS: 4 18:42:26 -65.003791 3.0680 BFGS: 5 18:42:26 -65.451266 2.8442 BFGS: 6 18:42:26 -65.859206 2.6750 BFGS: 7 18:42:26 -66.232538 2.5487 BFGS: 8 18:42:26 -66.571840 2.4524 BFGS: 9 18:42:26 -66.879688 2.3718 BFGS: 10 18:42:26 -67.154932 2.2730 BFGS: 11 18:42:26 -67.394807 2.1369 BFGS: 12 18:42:26 -67.600940 1.9211 BFGS: 13 18:42:26 -67.774592 1.6046 BFGS: 14 18:42:26 -67.919570 1.3936 BFGS: 15 18:42:26 -68.039554 1.7396 BFGS: 16 18:42:26 -68.157399 1.7063 BFGS: 17 18:42:26 -68.270645 1.6706 BFGS: 18 18:42:26 -68.379453 1.6261 BFGS: 19 18:42:26 -68.483602 1.5658 BFGS: 20 18:42:26 -68.582703 1.4917 BFGS: 21 18:42:26 -68.676624 1.4092 BFGS: 22 18:42:26 -68.765548 1.3167 BFGS: 23 18:42:26 -68.849762 1.2136 BFGS: 24 18:42:26 -68.929684 1.0989 BFGS: 25 18:42:26 -69.006589 0.9728 BFGS: 26 18:42:26 -69.077760 0.8366 BFGS: 27 18:42:26 -69.143698 0.6873 BFGS: 28 18:42:26 -69.205330 0.5168 BFGS: 29 18:42:26 -69.266487 0.5521 BFGS: 30 18:42:26 -69.304037 0.5435 BFGS: 31 18:42:26 -69.331184 0.5926 BFGS: 32 18:42:26 -69.344379 0.4185 BFGS: 33 18:42:26 -69.356595 0.2912 BFGS: 34 18:42:26 -69.367830 0.3394 BFGS: 35 18:42:26 -69.376288 0.2172 BFGS: 36 18:42:26 -69.391219 0.1935 BFGS: 37 18:42:26 -69.394404 0.1737 BFGS: 38 18:42:26 -69.398754 0.1519 BFGS: 39 18:42:26 -69.402777 0.1357 BFGS: 40 18:42:26 -69.407721 0.1215 BFGS: 41 18:42:26 -69.409657 0.1003 BFGS: 42 18:42:26 -69.410304 0.0836 BFGS: 43 18:42:26 -69.410764 0.0662 BFGS: 44 18:42:26 -69.411385 0.0537 BFGS: 45 18:42:26 -69.411924 0.0468 BFGS: 46 18:42:26 -69.412174 0.0299 BFGS: 47 18:42:27 -69.412250 0.0222 BFGS: 48 18:42:27 -69.412300 0.0142 BFGS: 49 18:42:27 -69.412355 0.0111 BFGS: 50 18:42:27 -69.412387 0.0068 BFGS: 51 18:42:27 -69.412398 0.0074 BFGS: 52 18:42:27 -69.412403 0.0087 BFGS: 53 18:42:27 -69.412409 0.0087 BFGS: 54 18:42:27 -69.412416 0.0061 BFGS: 55 18:42:27 -69.412420 0.0029 BFGS: 56 18:42:27 -69.412421 0.0033 BFGS: 57 18:42:27 -69.412422 0.0035 BFGS: 58 18:42:27 -69.412423 0.0034 BFGS: 59 18:42:27 -69.412424 0.0026 BFGS: 60 18:42:27 -69.412425 0.0012 BFGS: 61 18:42:27 -69.412425 0.0005 BFGS: 62 18:42:27 -69.412425 0.0004 BFGS: 63 18:42:27 -69.412426 0.0004 BFGS: 64 18:42:27 -69.412426 0.0005 BFGS: 65 18:42:27 -69.412426 0.0003 BFGS: 66 18:42:27 -69.412426 0.0001 BFGS: 67 18:42:27 -69.412426 0.0000 BFGS: 68 18:42:27 -69.412426 0.0000 BFGS: 69 18:42:27 -69.412426 0.0000 BFGS: 70 18:42:27 -69.412426 0.0000 BFGS: 71 18:42:27 -69.412426 0.0000 Minimization converged after 71 steps. Maximum force component: 5.756067705808832e-10 eV/Angstrom Maximum stress component: 2.963557510630919e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.62279915 0.25 0.6164952 ] [0.87720085 0.75 0.1164952 ] [0.37720085 0.75 0.3835048 ] [0.12279915 0.25 0.8835048 ] [0.51254983 0.25 0.15253781] [0.98745017 0.75 0.65253781] [0.48745017 0.75 0.84746219] [0.01254983 0.25 0.34746219] [0.42793446 0.25 0.88024955] [0.07206554 0.75 0.38024955] [0.57206554 0.75 0.11975045] [0.92793446 0.25 0.61975045]] cellpar = Cell([[5.878735476508111, -1.090055068229281e-35, 0.0], [-4.771040144709191e-37, 4.087272724418688, 0.0], [0.0, 0.0, 6.392319629630536]]) forces = [[-3.54307729e-11 -2.01518104e-31 -9.19372887e-11] [ 3.54307729e-11 -2.01518104e-31 -9.19372887e-11] [ 3.54307729e-11 2.01518104e-31 9.19372887e-11] [-3.54307729e-11 -2.01518104e-31 9.19372887e-11] [ 1.62566395e-10 1.20910862e-30 4.73336490e-10] [-1.62566395e-10 3.01436123e-46 4.73336490e-10] [-1.62566395e-10 -1.20910862e-30 -4.73336490e-10] [ 1.62566395e-10 8.06072415e-31 -4.73336490e-10] [-6.56508181e-12 -2.01518104e-31 -5.75606771e-10] [ 6.56508181e-12 2.01518104e-31 -5.75606771e-10] [ 6.56508181e-12 2.01518104e-31 5.75606771e-10] [-6.56508181e-12 -2.01518104e-31 5.75606771e-10]] stress = [ 2.96355751e-11 -3.69621556e-12 -4.13313294e-13 0.00000000e+00 0.00000000e+00 4.10386353e-33] energy per atom = -5.784368803723901 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1