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 12:13:52 -72.459816 21.234456 BFGS: 1 12:13:52 -76.665069 13.856642 BFGS: 2 12:13:52 -79.153499 9.185068 BFGS: 3 12:13:53 -80.320211 5.576192 BFGS: 4 12:13:53 -80.930717 4.337968 BFGS: 5 12:13:54 -81.302977 3.517769 BFGS: 6 12:13:54 -81.548080 2.814782 BFGS: 7 12:13:54 -81.713026 2.178016 BFGS: 8 12:13:55 -81.825554 1.625883 BFGS: 9 12:13:55 -81.903958 1.149952 BFGS: 10 12:13:56 -81.961771 0.911455 BFGS: 11 12:13:56 -82.008953 1.039434 BFGS: 12 12:13:56 -82.052136 1.097805 BFGS: 13 12:13:57 -82.094659 1.101016 BFGS: 14 12:13:57 -82.138046 1.051504 BFGS: 15 12:13:58 -82.180729 0.970493 BFGS: 16 12:13:58 -82.221916 0.878331 BFGS: 17 12:13:58 -82.258928 0.747690 BFGS: 18 12:13:59 -82.289610 0.595160 BFGS: 19 12:13:59 -82.312973 0.439367 BFGS: 20 12:14:00 -82.329283 0.296648 BFGS: 21 12:14:00 -82.340035 0.178730 BFGS: 22 12:14:00 -82.347623 0.128208 BFGS: 23 12:14:01 -82.353650 0.189644 BFGS: 24 12:14:01 -82.359148 0.244009 BFGS: 25 12:14:01 -82.365140 0.298918 BFGS: 26 12:14:02 -82.371727 0.343747 BFGS: 27 12:14:02 -82.379577 0.395102 BFGS: 28 12:14:03 -82.389492 0.434764 BFGS: 29 12:14:03 -82.401263 0.458684 BFGS: 30 12:14:03 -82.414481 0.479566 BFGS: 31 12:14:04 -82.429182 0.498181 BFGS: 32 12:14:04 -82.445780 0.513865 BFGS: 33 12:14:05 -82.463661 0.529622 BFGS: 34 12:14:05 -82.482667 0.541818 BFGS: 35 12:14:05 -82.502435 0.549924 BFGS: 36 12:14:06 -82.522688 0.555596 BFGS: 37 12:14:06 -82.543111 0.558691 BFGS: 38 12:14:07 -82.563348 0.559007 BFGS: 39 12:14:07 -82.583155 0.557221 BFGS: 40 12:14:07 -82.602065 0.547345 BFGS: 41 12:14:08 -82.619667 0.529866 BFGS: 42 12:14:08 -82.635620 0.501645 BFGS: 43 12:14:08 -82.649511 0.464990 BFGS: 44 12:14:09 -82.660928 0.413885 BFGS: 45 12:14:09 -82.669573 0.344672 BFGS: 46 12:14:10 -82.675270 0.282550 BFGS: 47 12:14:10 -82.678084 0.208262 BFGS: 48 12:14:10 -82.679221 0.125829 BFGS: 49 12:14:11 -82.680014 0.011372 BFGS: 50 12:14:11 -82.680043 0.002529 BFGS: 51 12:14:11 -82.680044 0.001105 BFGS: 52 12:14:12 -82.680044 0.000601 BFGS: 53 12:14:12 -82.680044 0.000095 BFGS: 54 12:14:12 -82.680044 0.000061 BFGS: 55 12:14:13 -82.680044 0.000008 BFGS: 56 12:14:13 -82.680044 0.000000 BFGS: 57 12:14:13 -82.680044 0.000000 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 12:14:33 -67.656276 25.308640 BFGS: 1 12:14:34 -72.794407 18.216785 BFGS: 2 12:14:34 -74.810181 14.256857 BFGS: 3 12:14:35 -76.692289 11.314107 BFGS: 4 12:14:35 -78.015891 8.581115 BFGS: 5 12:14:36 -79.065006 6.048617 BFGS: 6 12:14:36 -79.709792 5.075884 BFGS: 7 12:14:37 -80.160566 4.621087 BFGS: 8 12:14:37 -80.516295 4.215607 BFGS: 9 12:14:37 -80.818090 3.841421 BFGS: 10 12:14:38 -81.085449 3.506698 BFGS: 11 12:14:38 -81.328300 3.194344 BFGS: 12 12:14:39 -81.552945 2.922783 BFGS: 13 12:14:39 -81.761023 2.669392 BFGS: 14 12:14:40 -81.954451 2.439859 BFGS: 15 12:14:40 -82.133969 2.225878 BFGS: 16 12:14:41 -82.300681 2.036356 BFGS: 17 12:14:41 -82.454917 1.847901 BFGS: 18 12:14:42 -82.597097 1.677733 BFGS: 19 12:14:42 -82.727734 1.511009 BFGS: 20 12:14:43 -82.846742 1.355832 BFGS: 21 12:14:43 -82.954460 1.204501 BFGS: 22 12:14:43 -83.051269 1.061758 BFGS: 23 12:14:44 -83.137664 0.935967 BFGS: 24 12:14:44 -83.213988 0.903195 BFGS: 25 12:14:45 -83.280829 0.875039 BFGS: 26 12:14:45 -83.338784 0.836011 BFGS: 27 12:14:46 -83.388687 0.792887 BFGS: 28 12:14:46 -83.430943 0.732629 BFGS: 29 12:14:47 -83.466504 0.672680 BFGS: 30 12:14:47 -83.495589 0.599532 BFGS: 31 12:14:48 -83.518835 0.525416 BFGS: 32 12:14:48 -83.536873 0.440593 BFGS: 33 12:14:48 -83.550707 0.371889 BFGS: 34 12:14:49 -83.560364 0.281981 BFGS: 35 12:14:49 -83.566319 0.203963 BFGS: 36 12:14:50 -83.568794 0.081681 BFGS: 37 12:14:50 -83.569048 0.073269 BFGS: 38 12:14:51 -83.569099 0.039886 BFGS: 39 12:14:51 -83.569167 0.022775 BFGS: 40 12:14:51 -83.569205 0.008479 BFGS: 41 12:14:52 -83.569209 0.002335 BFGS: 42 12:14:52 -83.569209 0.000603 BFGS: 43 12:14:53 -83.569209 0.000369 BFGS: 44 12:14:53 -83.569209 0.000142 BFGS: 45 12:14:54 -83.569209 0.000026 BFGS: 46 12:14:54 -83.569209 0.000002 BFGS: 47 12:14:55 -83.569209 0.000000 BFGS: 48 12:14:55 -83.569209 0.000000 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