element(s): ['Pd', 'Ti'] AFLOW prototype label: A5B3_tP8_123_agh_bh Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.3169', '3.499382', '0.24421875', '0.38192341', '0.13390485'] Parameter values for parameter set 1: ['3.3936', '3.3602959', '0.74636122', '0.87477593', '0.64593464'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.24421875] [0.5 0.5 0.38192341] [0. 0. 0.5 ] [0.5 0.5 0.13390485]] spacegroup = 123 cell = [[3.3169, 0, 0], [0, 3.3169, 0], [0, 0, 11.6071]] ========================================= Step Time Energy fmax BFGS: 0 16:52:33 -72.459816 21.2345 BFGS: 1 16:52:33 -76.665069 13.8566 BFGS: 2 16:52:33 -79.153499 9.1851 BFGS: 3 16:52:33 -80.320211 5.5762 BFGS: 4 16:52:33 -80.930717 4.3380 BFGS: 5 16:52:33 -81.302977 3.5178 BFGS: 6 16:52:33 -81.548080 2.8148 BFGS: 7 16:52:33 -81.713026 2.1780 BFGS: 8 16:52:33 -81.825554 1.6259 BFGS: 9 16:52:33 -81.903958 1.1500 BFGS: 10 16:52:33 -81.961771 0.9115 BFGS: 11 16:52:33 -82.008953 1.0394 BFGS: 12 16:52:33 -82.052136 1.0978 BFGS: 13 16:52:33 -82.094659 1.1010 BFGS: 14 16:52:33 -82.138046 1.0515 BFGS: 15 16:52:33 -82.180729 0.9705 BFGS: 16 16:52:33 -82.221916 0.8783 BFGS: 17 16:52:33 -82.258928 0.7477 BFGS: 18 16:52:33 -82.289610 0.5952 BFGS: 19 16:52:33 -82.312973 0.4394 BFGS: 20 16:52:33 -82.329283 0.2966 BFGS: 21 16:52:33 -82.340035 0.1787 BFGS: 22 16:52:33 -82.347623 0.1282 BFGS: 23 16:52:33 -82.353650 0.1896 BFGS: 24 16:52:33 -82.359148 0.2440 BFGS: 25 16:52:33 -82.365140 0.2989 BFGS: 26 16:52:33 -82.371727 0.3437 BFGS: 27 16:52:33 -82.379577 0.3951 BFGS: 28 16:52:33 -82.389492 0.4348 BFGS: 29 16:52:33 -82.401263 0.4587 BFGS: 30 16:52:33 -82.414481 0.4796 BFGS: 31 16:52:33 -82.429182 0.4982 BFGS: 32 16:52:33 -82.445780 0.5139 BFGS: 33 16:52:33 -82.463661 0.5296 BFGS: 34 16:52:33 -82.482667 0.5418 BFGS: 35 16:52:33 -82.502435 0.5499 BFGS: 36 16:52:33 -82.522688 0.5556 BFGS: 37 16:52:33 -82.543111 0.5587 BFGS: 38 16:52:33 -82.563348 0.5590 BFGS: 39 16:52:33 -82.583155 0.5572 BFGS: 40 16:52:33 -82.602065 0.5473 BFGS: 41 16:52:33 -82.619667 0.5299 BFGS: 42 16:52:33 -82.635620 0.5016 BFGS: 43 16:52:33 -82.649511 0.4650 BFGS: 44 16:52:33 -82.660928 0.4139 BFGS: 45 16:52:33 -82.669573 0.3447 BFGS: 46 16:52:33 -82.675270 0.2826 BFGS: 47 16:52:33 -82.678084 0.2083 BFGS: 48 16:52:33 -82.679221 0.1258 BFGS: 49 16:52:33 -82.680014 0.0114 BFGS: 50 16:52:33 -82.680043 0.0025 BFGS: 51 16:52:33 -82.680044 0.0011 BFGS: 52 16:52:33 -82.680044 0.0006 BFGS: 53 16:52:33 -82.680044 0.0001 BFGS: 54 16:52:33 -82.680044 0.0001 BFGS: 55 16:52:34 -82.680044 0.0000 BFGS: 56 16:52:34 -82.680044 0.0000 BFGS: 57 16:52:34 -82.680044 0.0000 Minimization converged after 57 steps. Maximum force component: 5.490411334531681e-10 eV/Angstrom Maximum stress component: 4.742128462961608e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 2.61521108e-01] [0.00000000e+00 0.00000000e+00 7.38478892e-01] [5.00000000e-01 5.00000000e-01 3.69657520e-01] [5.00000000e-01 5.00000000e-01 6.30342480e-01] [3.48588052e-46 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.31105944e-01] [5.00000000e-01 5.00000000e-01 8.68894056e-01]] cellpar = Cell([[3.01494512699147, -2.2390704829641564e-35, 7.807593389457091e-31], [-5.5272357496731644e-36, 3.0149451269914733, -2.935330568896087e-16], [4.017661038238909e-30, -9.165240324892183e-16, 14.950335088217084]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.67229305e-31 -2.25155786e-26 3.67269147e-10] [-4.45944814e-31 2.25152813e-26 -3.67269147e-10] [ 5.57431016e-32 3.36587368e-26 -5.49041133e-10] [-7.43241355e-32 -3.36587368e-26 5.49041133e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.43241356e-32 2.19075786e-26 -3.57356305e-10] [-1.48648271e-31 -2.19075786e-26 3.57356305e-10]] stress = [-4.74212846e-11 -4.74212846e-11 -4.08208474e-11 2.17403378e-26 8.75064541e-33 -5.78901799e-48] energy per atom = -10.335005519360477 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.74636122] [0.5 0.5 0.87477593] [0. 0. 0.5 ] [0.5 0.5 0.64593464]] spacegroup = 123 cell = [[3.3936, 0, 0], [0, 3.3936, 0], [0, 0, 11.4035]] ========================================= Step Time Energy fmax BFGS: 0 16:52:36 -67.656276 25.3086 BFGS: 1 16:52:36 -72.794407 18.2168 BFGS: 2 16:52:36 -74.810181 14.2569 BFGS: 3 16:52:36 -76.692289 11.3141 BFGS: 4 16:52:36 -78.015891 8.5811 BFGS: 5 16:52:36 -79.065006 6.0486 BFGS: 6 16:52:36 -79.709792 5.0759 BFGS: 7 16:52:36 -80.160566 4.6211 BFGS: 8 16:52:36 -80.516295 4.2156 BFGS: 9 16:52:36 -80.818090 3.8414 BFGS: 10 16:52:36 -81.085449 3.5067 BFGS: 11 16:52:36 -81.328300 3.1943 BFGS: 12 16:52:36 -81.552945 2.9228 BFGS: 13 16:52:36 -81.761023 2.6694 BFGS: 14 16:52:37 -81.954451 2.4399 BFGS: 15 16:52:37 -82.133969 2.2259 BFGS: 16 16:52:37 -82.300681 2.0364 BFGS: 17 16:52:37 -82.454917 1.8479 BFGS: 18 16:52:37 -82.597097 1.6777 BFGS: 19 16:52:37 -82.727734 1.5110 BFGS: 20 16:52:37 -82.846742 1.3558 BFGS: 21 16:52:37 -82.954460 1.2045 BFGS: 22 16:52:37 -83.051269 1.0618 BFGS: 23 16:52:37 -83.137664 0.9360 BFGS: 24 16:52:37 -83.213988 0.9032 BFGS: 25 16:52:37 -83.280829 0.8750 BFGS: 26 16:52:37 -83.338784 0.8360 BFGS: 27 16:52:37 -83.388687 0.7929 BFGS: 28 16:52:37 -83.430943 0.7326 BFGS: 29 16:52:37 -83.466504 0.6727 BFGS: 30 16:52:37 -83.495589 0.5995 BFGS: 31 16:52:37 -83.518835 0.5254 BFGS: 32 16:52:37 -83.536873 0.4406 BFGS: 33 16:52:37 -83.550707 0.3719 BFGS: 34 16:52:38 -83.560364 0.2820 BFGS: 35 16:52:38 -83.566319 0.2040 BFGS: 36 16:52:38 -83.568794 0.0817 BFGS: 37 16:52:38 -83.569048 0.0733 BFGS: 38 16:52:38 -83.569099 0.0399 BFGS: 39 16:52:38 -83.569167 0.0228 BFGS: 40 16:52:38 -83.569205 0.0085 BFGS: 41 16:52:38 -83.569209 0.0023 BFGS: 42 16:52:38 -83.569209 0.0006 BFGS: 43 16:52:38 -83.569209 0.0004 BFGS: 44 16:52:38 -83.569209 0.0001 BFGS: 45 16:52:38 -83.569209 0.0000 BFGS: 46 16:52:38 -83.569209 0.0000 BFGS: 47 16:52:38 -83.569209 0.0000 BFGS: 48 16:52:38 -83.569209 0.0000 Minimization converged after 48 steps. Maximum force component: 7.261835403833807e-09 eV/Angstrom Maximum stress component: 9.210190263383967e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.19394357e-34 1.41863392e-31 7.89256217e-01] [7.10880622e-34 2.36438987e-32 2.10743783e-01] [5.00000000e-01 5.00000000e-01 8.94849999e-01] [5.00000000e-01 5.00000000e-01 1.05150001e-01] [2.80000008e-47 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.56884539e-01] [5.00000000e-01 5.00000000e-01 3.43115461e-01]] cellpar = Cell([[3.127898273775046, 4.2587612551205075e-35, 1.7897777618612806e-31], [1.7279624606637254e-39, 3.127898273775045, 1.3927329785094535e-16], [5.196295216890756e-31, 5.361555823216256e-16, 13.872277826024703]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.35897453e-40 1.40220399e-25 3.62798329e-09] [-6.16869166e-31 -1.40219782e-25 -3.62798329e-09] [ 1.61558156e-40 1.66695661e-25 4.31303368e-09] [-1.61558156e-40 -1.66695970e-25 -4.31303368e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.72014741e-40 -2.80665774e-25 -7.26183540e-09] [ 2.72014741e-40 2.80665774e-25 7.26183540e-09]] stress = [5.27346269e-11 5.27346269e-11 9.21019026e-11 1.79590654e-25 6.58832692e-41 1.26577980e-55] energy per atom = -10.4461511718027 =============================================== 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