element(s): ['Al', 'Pd'] AFLOW prototype label: AB5_oP24_62_c_5c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8451', '0.3703147', '0.75421158', '0.082272996', '0.11911481', '0.2960876', '0.78786714', '0.0414814', '0.78580356', '0.33887903', '0.45906783', '0.069998985', '0.4296433', '0.31584445', '0.11759371'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0.082273 0.25 0.11911481] [0.2960876 0.25 0.78786714] [0.0414814 0.25 0.78580356] [0.33887903 0.25 0.45906783] [0.06999898 0.25 0.4296433 ] [0.31584445 0.25 0.11759371]] spacegroup = 62 cell = [[10.8451, 0, 0], [0, 4.0161, 0], [0, 0, 8.1795]] ========================================= Step Time Energy fmax BFGS: 0 09:26:11 -96.622121 0.6336 BFGS: 1 09:26:11 -96.669930 0.6282 BFGS: 2 09:26:11 -96.912916 0.5799 BFGS: 3 09:26:11 -97.076406 0.5000 BFGS: 4 09:26:11 -97.142400 0.5597 BFGS: 5 09:26:11 -97.201878 0.5538 BFGS: 6 09:26:11 -97.320431 0.4718 BFGS: 7 09:26:11 -97.411608 0.4070 BFGS: 8 09:26:11 -97.484185 0.3944 BFGS: 9 09:26:11 -97.543072 0.4025 BFGS: 10 09:26:12 -97.588157 0.3769 BFGS: 11 09:26:12 -97.625407 0.2758 BFGS: 12 09:26:12 -97.650111 0.2077 BFGS: 13 09:26:12 -97.670661 0.1768 BFGS: 14 09:26:12 -97.679535 0.1527 BFGS: 15 09:26:12 -97.685957 0.1291 BFGS: 16 09:26:12 -97.690772 0.1112 BFGS: 17 09:26:12 -97.696022 0.0913 BFGS: 18 09:26:12 -97.699783 0.0929 BFGS: 19 09:26:12 -97.702137 0.0942 BFGS: 20 09:26:12 -97.704148 0.0846 BFGS: 21 09:26:12 -97.705774 0.0613 BFGS: 22 09:26:12 -97.706911 0.0413 BFGS: 23 09:26:12 -97.707451 0.0255 BFGS: 24 09:26:12 -97.707605 0.0201 BFGS: 25 09:26:12 -97.707702 0.0142 BFGS: 26 09:26:12 -97.707825 0.0151 BFGS: 27 09:26:12 -97.707919 0.0127 BFGS: 28 09:26:12 -97.707966 0.0099 BFGS: 29 09:26:12 -97.707990 0.0103 BFGS: 30 09:26:12 -97.708013 0.0102 BFGS: 31 09:26:12 -97.708038 0.0093 BFGS: 32 09:26:12 -97.708054 0.0082 BFGS: 33 09:26:12 -97.708062 0.0074 BFGS: 34 09:26:12 -97.708071 0.0068 BFGS: 35 09:26:12 -97.708082 0.0060 BFGS: 36 09:26:12 -97.708095 0.0055 BFGS: 37 09:26:12 -97.708103 0.0052 BFGS: 38 09:26:12 -97.708108 0.0052 BFGS: 39 09:26:12 -97.708113 0.0051 BFGS: 40 09:26:12 -97.708120 0.0046 BFGS: 41 09:26:12 -97.708127 0.0046 BFGS: 42 09:26:13 -97.708134 0.0046 BFGS: 43 09:26:13 -97.708138 0.0034 BFGS: 44 09:26:13 -97.708142 0.0028 BFGS: 45 09:26:13 -97.708147 0.0021 BFGS: 46 09:26:13 -97.708149 0.0018 BFGS: 47 09:26:13 -97.708150 0.0015 BFGS: 48 09:26:13 -97.708151 0.0014 BFGS: 49 09:26:13 -97.708151 0.0013 BFGS: 50 09:26:13 -97.708152 0.0013 BFGS: 51 09:26:13 -97.708152 0.0013 BFGS: 52 09:26:13 -97.708152 0.0013 BFGS: 53 09:26:13 -97.708153 0.0013 BFGS: 54 09:26:13 -97.708153 0.0012 BFGS: 55 09:26:13 -97.708154 0.0011 BFGS: 56 09:26:13 -97.708154 0.0009 BFGS: 57 09:26:13 -97.708154 0.0009 BFGS: 58 09:26:13 -97.708154 0.0009 BFGS: 59 09:26:13 -97.708155 0.0009 BFGS: 60 09:26:13 -97.708155 0.0008 BFGS: 61 09:26:13 -97.708156 0.0011 BFGS: 62 09:26:13 -97.708156 0.0011 BFGS: 63 09:26:13 -97.708156 0.0008 BFGS: 64 09:26:13 -97.708157 0.0008 BFGS: 65 09:26:13 -97.708157 0.0006 BFGS: 66 09:26:13 -97.708157 0.0004 BFGS: 67 09:26:13 -97.708157 0.0003 BFGS: 68 09:26:13 -97.708157 0.0003 BFGS: 69 09:26:13 -97.708157 0.0002 BFGS: 70 09:26:13 -97.708157 0.0001 BFGS: 71 09:26:13 -97.708157 0.0000 BFGS: 72 09:26:13 -97.708157 0.0000 BFGS: 73 09:26:13 -97.708157 0.0000 BFGS: 74 09:26:13 -97.708157 0.0000 BFGS: 75 09:26:13 -97.708157 0.0000 Minimization converged after 75 steps. Maximum force component: 3.904488953508645e-09 eV/Angstrom Maximum stress component: 6.37481971889726e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.07183543 0.25 0.09863023] [0.42816457 0.75 0.59863023] [0.92816457 0.75 0.90136977] [0.57183543 0.25 0.40136977] [0.30656051 0.25 0.76230236] [0.19343949 0.75 0.26230236] [0.69343949 0.75 0.23769764] [0.80656051 0.25 0.73769764] [0.05228568 0.25 0.77055114] [0.44771432 0.75 0.27055114] [0.94771432 0.75 0.22944886] [0.55228568 0.25 0.72944886] [0.32903407 0.25 0.43408497] [0.17096593 0.75 0.93408497] [0.67096593 0.75 0.56591503] [0.82903407 0.25 0.06591503] [0.06545589 0.25 0.42064578] [0.43454411 0.75 0.92064578] [0.93454411 0.75 0.57935422] [0.56545589 0.25 0.07935422] [0.31222673 0.25 0.09495417] [0.18777327 0.75 0.59495417] [0.68777327 0.75 0.90504583] [0.81222673 0.25 0.40504583]] cellpar = Cell([[10.703553200605729, 2.4384918624249815e-36, 0.0], [-2.394497522693247e-36, 3.9503607641513674, 0.0], [0.0, 0.0, 8.038268817942427]]) forces = [[-6.04599233e-10 2.43459779e-32 3.03524992e-10] [ 6.04599233e-10 1.37740270e-46 3.03524992e-10] [ 6.04599233e-10 -1.15643395e-31 -3.03524992e-10] [-6.04599233e-10 -1.37740270e-46 -3.03524992e-10] [ 5.02486645e-10 1.14476900e-46 -3.09944106e-09] [-5.02486645e-10 9.73839115e-32 -3.09944106e-09] [-5.02486645e-10 -9.73839115e-32 3.09944106e-09] [ 5.02486645e-10 -9.73839115e-32 3.09944106e-09] [-1.46824725e-09 -4.86919558e-32 1.02674005e-09] [ 1.46824725e-09 4.86919558e-32 1.02674005e-09] [ 1.46824725e-09 1.21729889e-31 -1.02674005e-09] [-1.46824725e-09 -1.21729889e-31 -1.02674005e-09] [ 7.79091316e-10 1.77493193e-46 8.63465835e-10] [-7.79091316e-10 9.73839115e-32 8.63465835e-10] [-7.79091316e-10 -1.77493193e-46 -8.63465835e-10] [ 7.79091316e-10 9.73839115e-32 -8.63465835e-10] [ 8.93707738e-10 -9.73839115e-32 -4.49504333e-10] [-8.93707738e-10 1.21729889e-31 -4.49504333e-10] [-8.93707738e-10 -9.73839115e-32 4.49504333e-10] [ 8.93707738e-10 -9.73839115e-32 4.49504333e-10] [-7.61337255e-10 -1.73448449e-46 3.90448895e-09] [ 7.61337255e-10 -4.86919558e-32 3.90448895e-09] [ 7.61337255e-10 9.73839115e-32 -3.90448895e-09] [-7.61337255e-10 4.86919558e-32 -3.90448895e-09]] stress = [-6.37481972e-11 -8.06313889e-13 -5.58746670e-11 0.00000000e+00 0.00000000e+00 2.91511524e-34] energy per atom = -4.07117322111944 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0