element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI24_141_h_c Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0231', '1.4227889', '0.53191384', '0.23345488'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0.28191384 0.35845488] [0. 0.25 0.125 ]] spacegroup = 141 cell = [[6.0231, 0, 0], [0, 6.0231, 0], [0, 0, 8.5696]] ========================================= Step Time Energy fmax BFGS: 0 18:55:08 -58.203159 46.1914 BFGS: 1 18:55:08 -95.969168 36.4963 BFGS: 2 18:55:08 -123.494811 28.7815 BFGS: 3 18:55:08 -143.673814 22.4195 BFGS: 4 18:55:09 -158.539294 17.2601 BFGS: 5 18:55:09 -170.029211 12.6741 BFGS: 6 18:55:09 -178.148112 8.9428 BFGS: 7 18:55:09 -183.642453 5.9214 BFGS: 8 18:55:09 -187.135035 3.5224 BFGS: 9 18:55:09 -188.890541 1.9716 BFGS: 10 18:55:09 -189.770812 1.3150 BFGS: 11 18:55:09 -190.271529 1.8208 BFGS: 12 18:55:09 -190.611676 2.1496 BFGS: 13 18:55:09 -190.885441 2.3685 BFGS: 14 18:55:09 -191.132082 2.5178 BFGS: 15 18:55:09 -191.367976 2.6211 BFGS: 16 18:55:09 -191.600208 2.7090 BFGS: 17 18:55:09 -191.832070 2.7722 BFGS: 18 18:55:09 -192.065321 2.8176 BFGS: 19 18:55:09 -192.301259 2.8545 BFGS: 20 18:55:09 -192.543336 2.8796 BFGS: 21 18:55:09 -192.794818 2.9074 BFGS: 22 18:55:09 -193.062705 2.9074 BFGS: 23 18:55:09 -193.346983 2.9026 BFGS: 24 18:55:09 -193.649286 2.8851 BFGS: 25 18:55:09 -193.974892 2.8712 BFGS: 26 18:55:09 -194.329636 2.8319 BFGS: 27 18:55:09 -194.718022 2.8010 BFGS: 28 18:55:09 -195.149635 2.7696 BFGS: 29 18:55:09 -195.637792 2.7413 BFGS: 30 18:55:09 -196.200133 2.7210 BFGS: 31 18:55:09 -196.864020 2.7150 BFGS: 32 18:55:09 -197.675971 2.7325 BFGS: 33 18:55:09 -198.715430 2.7868 BFGS: 34 18:55:09 -200.126261 2.9997 BFGS: 35 18:55:09 -202.188567 4.1261 BFGS: 36 18:55:09 -205.486284 5.8276 BFGS: 37 18:55:09 -211.384417 8.6131 BFGS: 38 18:55:09 -220.194626 12.2438 BFGS: 39 18:55:09 -231.954317 16.0830 BFGS: 40 18:55:09 -246.338513 18.5834 BFGS: 41 18:55:09 -260.810870 15.3648 BFGS: 42 18:55:09 -267.137750 4.5028 BFGS: 43 18:55:09 -267.336787 2.2020 BFGS: 44 18:55:09 -267.416219 0.8595 BFGS: 45 18:55:09 -267.429041 0.8203 BFGS: 46 18:55:10 -267.453243 0.6792 BFGS: 47 18:55:10 -267.512566 0.9393 BFGS: 48 18:55:10 -267.548467 0.6556 BFGS: 49 18:55:10 -267.556058 0.2005 BFGS: 50 18:55:10 -267.556860 0.0156 BFGS: 51 18:55:10 -267.556874 0.0073 BFGS: 52 18:55:10 -267.556876 0.0081 BFGS: 53 18:55:10 -267.556887 0.0108 BFGS: 54 18:55:10 -267.556901 0.0110 BFGS: 55 18:55:10 -267.556917 0.0072 BFGS: 56 18:55:10 -267.556924 0.0028 BFGS: 57 18:55:10 -267.556924 0.0005 BFGS: 58 18:55:10 -267.556925 0.0000 BFGS: 59 18:55:10 -267.556925 0.0000 BFGS: 60 18:55:10 -267.556925 0.0000 BFGS: 61 18:55:10 -267.556925 0.0000 Minimization converged after 61 steps. Maximum force component: 7.06545702688553e-10 eV/Angstrom Maximum stress component: 1.1316186175645912e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[7.68422941e-33 1.18625026e-01 4.40687487e-01] [5.00000000e-01 3.81374974e-01 9.40687487e-01] [8.81374974e-01 5.00000000e-01 6.90687487e-01] [6.18625026e-01 2.94924016e-16 1.90687487e-01] [5.00000000e-01 1.18625026e-01 3.09312513e-01] [0.00000000e+00 3.81374974e-01 8.09312513e-01] [6.18625026e-01 5.00000000e-01 5.93125128e-02] [8.81374974e-01 2.94924016e-16 5.59312513e-01] [1.18625026e-01 2.94924016e-16 5.59312513e-01] [3.81374974e-01 5.00000000e-01 5.93125128e-02] [3.81374974e-01 2.94924016e-16 1.90687487e-01] [1.18625026e-01 5.00000000e-01 6.90687487e-01] [5.00000000e-01 6.18625026e-01 9.40687487e-01] [9.91569990e-34 8.81374974e-01 4.40687487e-01] [3.94562924e-33 6.18625026e-01 8.09312513e-01] [5.00000000e-01 8.81374974e-01 3.09312513e-01] [0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 2.94924016e-16 8.75000000e-01] [2.50000000e-01 2.94924016e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [2.51748994e-33 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[5.610703047737272, -2.5955383828567544e-36, -6.688052482491342e-37], [-6.227633613553364e-36, 5.6107030477372835, -8.429953313434882e-18], [6.634804363935974e-35, -1.1995865715074151e-17, 7.934732344743493]]) forces = [[-6.91572545e-31 7.06545703e-10 -1.11897931e-11] [ 4.13214595e-30 -7.06545703e-10 -1.11897931e-11] [-7.06545703e-10 9.17131049e-30 -1.11897931e-11] [ 7.06545703e-10 8.06479441e-30 -1.11897931e-11] [ 2.76629018e-30 7.06545703e-10 1.11897931e-11] [-3.04291920e-30 -7.06545703e-10 1.11897931e-11] [ 7.06545703e-10 -1.13843426e-29 1.11897931e-11] [-7.06545703e-10 -1.35973748e-29 1.11897931e-11] [ 7.06545703e-10 -1.35973748e-29 1.11897931e-11] [-7.06545703e-10 -2.02364712e-29 1.11897931e-11] [-7.06545703e-10 1.91299551e-29 -1.11897931e-11] [ 7.06545703e-10 1.35973748e-29 -1.11897931e-11] [-6.36246741e-30 7.06545703e-10 -1.11897931e-11] [ 7.19235446e-30 -7.06545703e-10 -1.11897931e-11] [ 5.25595134e-30 7.06545703e-10 1.11897931e-11] [-5.94752388e-30 -7.06545703e-10 1.11897931e-11] [-1.65977411e-30 2.21303214e-30 -1.56485004e-30] [-5.53258036e-31 2.55939845e-67 6.59492892e-68] [ 6.26195002e-66 -4.84100781e-31 6.84621890e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.78052944e-65 -5.02725566e-48 3.32530632e-30] [-1.27136252e-66 1.14541703e-30 -1.72096295e-48] [-1.10651607e-30 1.24483058e-30 -1.56485004e-30] [-1.10651607e-30 5.11879690e-67 1.31898578e-67]] stress = [-1.13161862e-10 -1.13161862e-10 -4.40194248e-11 -2.88011573e-26 1.10746723e-33 5.93672314e-49] energy per atom = -11.148205189165743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI24_141_h_c, while relaxed is A2B_cF48_227_e_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.