element(s): ['Mg', 'Zn'] AFLOW prototype label: AB5_mC48_12_2i_ac5i2j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.0365', '0.26751766', '0.88422767', '152.6233', '0.67110786', '0.14140629', '0.66047928', '0.94049737', '0.66296935', '0.62785925', '0.66974525', '0.45499832', '0.98907567', '0.73823396', '0.16965279', '0.54657153', '0.16904775', '0.04271961', '0.41284701', '0.24672773', '0.7870712', '0.91823977', '0.74482553', '0.29374488'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.67110786 0. 0.14140629] [0.66047928 0. 0.94049737] [0. 0. 0. ] [0. 0. 0.5 ] [0.66296935 0. 0.62785925] [0.66974525 0. 0.45499832] [0.98907567 0. 0.73823396] [0.16965279 0. 0.54657153] [0.16904775 0. 0.04271961] [0.41284701 0.24672773 0.7870712 ] [0.91823977 0.74482553 0.29374488]] spacegroup = 12 cell = [[19.0365, 0, 0], [0, 5.0926, 0], [-14.947390163667, 0, 7.7402810062104]] ========================================= Step Time Energy fmax BFGS: 0 09:26:05 -54.031404 0.7671 BFGS: 1 09:26:05 -54.056630 0.7600 BFGS: 2 09:26:05 -54.160928 0.7287 BFGS: 3 09:26:05 -54.254097 0.6985 BFGS: 4 09:26:05 -54.339690 0.6691 BFGS: 5 09:26:05 -54.419557 0.6403 BFGS: 6 09:26:05 -54.494751 0.6122 BFGS: 7 09:26:05 -54.565914 0.5846 BFGS: 8 09:26:05 -54.633468 0.5576 BFGS: 9 09:26:05 -54.697703 0.5343 BFGS: 10 09:26:05 -54.758833 0.5121 BFGS: 11 09:26:05 -54.817025 0.4900 BFGS: 12 09:26:05 -54.872412 0.4680 BFGS: 13 09:26:05 -54.925107 0.4461 BFGS: 14 09:26:05 -54.975208 0.4243 BFGS: 15 09:26:05 -55.022800 0.4026 BFGS: 16 09:26:05 -55.067961 0.3811 BFGS: 17 09:26:05 -55.110759 0.3597 BFGS: 18 09:26:05 -55.151258 0.3385 BFGS: 19 09:26:05 -55.189516 0.3174 BFGS: 20 09:26:05 -55.225585 0.2965 BFGS: 21 09:26:05 -55.259513 0.2758 BFGS: 22 09:26:05 -55.291346 0.2553 BFGS: 23 09:26:05 -55.321122 0.2349 BFGS: 24 09:26:06 -55.348881 0.2213 BFGS: 25 09:26:06 -55.374655 0.2174 BFGS: 26 09:26:06 -55.398477 0.2123 BFGS: 27 09:26:06 -55.420374 0.2059 BFGS: 28 09:26:06 -55.440374 0.1981 BFGS: 29 09:26:06 -55.458501 0.1889 BFGS: 30 09:26:06 -55.474780 0.1781 BFGS: 31 09:26:06 -55.489236 0.1656 BFGS: 32 09:26:06 -55.501897 0.1511 BFGS: 33 09:26:06 -55.512801 0.1340 BFGS: 34 09:26:06 -55.522012 0.1136 BFGS: 35 09:26:06 -55.529663 0.0879 BFGS: 36 09:26:06 -55.536148 0.0823 BFGS: 37 09:26:06 -55.540409 0.0782 BFGS: 38 09:26:07 -55.547482 0.0658 BFGS: 39 09:26:07 -55.551350 0.0529 BFGS: 40 09:26:07 -55.552728 0.0448 BFGS: 41 09:26:07 -55.553267 0.0425 BFGS: 42 09:26:07 -55.554138 0.0428 BFGS: 43 09:26:07 -55.555553 0.0407 BFGS: 44 09:26:07 -55.557170 0.0411 BFGS: 45 09:26:07 -55.558279 0.0441 BFGS: 46 09:26:07 -55.558938 0.0464 BFGS: 47 09:26:07 -55.559618 0.0473 BFGS: 48 09:26:08 -55.560550 0.0458 BFGS: 49 09:26:08 -55.561412 0.0415 BFGS: 50 09:26:08 -55.561863 0.0375 BFGS: 51 09:26:08 -55.562064 0.0355 BFGS: 52 09:26:08 -55.562273 0.0342 BFGS: 53 09:26:08 -55.562647 0.0327 BFGS: 54 09:26:08 -55.563172 0.0310 BFGS: 55 09:26:08 -55.563710 0.0299 BFGS: 56 09:26:08 -55.564166 0.0295 BFGS: 57 09:26:09 -55.564669 0.0290 BFGS: 58 09:26:09 -55.565423 0.0289 BFGS: 59 09:26:09 -55.566442 0.0324 BFGS: 60 09:26:09 -55.567408 0.0332 BFGS: 61 09:26:09 -55.568067 0.0327 BFGS: 62 09:26:09 -55.568544 0.0237 BFGS: 63 09:26:09 -55.568996 0.0210 BFGS: 64 09:26:09 -55.569385 0.0180 BFGS: 65 09:26:09 -55.569632 0.0178 BFGS: 66 09:26:09 -55.569803 0.0179 BFGS: 67 09:26:09 -55.570006 0.0159 BFGS: 68 09:26:09 -55.570251 0.0163 BFGS: 69 09:26:10 -55.570437 0.0153 BFGS: 70 09:26:10 -55.570518 0.0108 BFGS: 71 09:26:10 -55.570554 0.0089 BFGS: 72 09:26:10 -55.570591 0.0066 BFGS: 73 09:26:10 -55.570637 0.0069 BFGS: 74 09:26:10 -55.570685 0.0120 BFGS: 75 09:26:10 -55.570732 0.0132 BFGS: 76 09:26:10 -55.570778 0.0100 BFGS: 77 09:26:10 -55.570815 0.0043 BFGS: 78 09:26:10 -55.570836 0.0046 BFGS: 79 09:26:10 -55.570848 0.0039 BFGS: 80 09:26:10 -55.570858 0.0041 BFGS: 81 09:26:10 -55.570872 0.0038 BFGS: 82 09:26:10 -55.570886 0.0045 BFGS: 83 09:26:10 -55.570897 0.0051 BFGS: 84 09:26:10 -55.570904 0.0043 BFGS: 85 09:26:10 -55.570909 0.0031 BFGS: 86 09:26:11 -55.570914 0.0031 BFGS: 87 09:26:11 -55.570917 0.0029 BFGS: 88 09:26:11 -55.570919 0.0028 BFGS: 89 09:26:11 -55.570923 0.0027 BFGS: 90 09:26:11 -55.570930 0.0028 BFGS: 91 09:26:11 -55.570940 0.0031 BFGS: 92 09:26:11 -55.570948 0.0032 BFGS: 93 09:26:11 -55.570953 0.0026 BFGS: 94 09:26:11 -55.570955 0.0027 BFGS: 95 09:26:11 -55.570960 0.0027 BFGS: 96 09:26:11 -55.570967 0.0026 BFGS: 97 09:26:11 -55.570976 0.0022 BFGS: 98 09:26:11 -55.570983 0.0018 BFGS: 99 09:26:11 -55.570985 0.0018 BFGS: 100 09:26:11 -55.570987 0.0018 BFGS: 101 09:26:11 -55.570990 0.0019 BFGS: 102 09:26:11 -55.570995 0.0021 BFGS: 103 09:26:11 -55.571001 0.0030 BFGS: 104 09:26:11 -55.571007 0.0038 BFGS: 105 09:26:11 -55.571011 0.0037 BFGS: 106 09:26:11 -55.571014 0.0030 BFGS: 107 09:26:11 -55.571019 0.0019 BFGS: 108 09:26:12 -55.571023 0.0017 BFGS: 109 09:26:12 -55.571025 0.0017 BFGS: 110 09:26:12 -55.571026 0.0018 BFGS: 111 09:26:12 -55.571027 0.0018 BFGS: 112 09:26:12 -55.571030 0.0018 BFGS: 113 09:26:12 -55.571033 0.0017 BFGS: 114 09:26:12 -55.571037 0.0016 BFGS: 115 09:26:12 -55.571039 0.0015 BFGS: 116 09:26:12 -55.571040 0.0015 BFGS: 117 09:26:12 -55.571041 0.0016 BFGS: 118 09:26:12 -55.571044 0.0015 BFGS: 119 09:26:12 -55.571048 0.0015 BFGS: 120 09:26:12 -55.571050 0.0011 BFGS: 121 09:26:12 -55.571052 0.0011 BFGS: 122 09:26:12 -55.571052 0.0011 BFGS: 123 09:26:12 -55.571053 0.0011 BFGS: 124 09:26:12 -55.571055 0.0015 BFGS: 125 09:26:12 -55.571060 0.0021 BFGS: 126 09:26:12 -55.571066 0.0022 BFGS: 127 09:26:12 -55.571071 0.0012 BFGS: 128 09:26:12 -55.571073 0.0009 BFGS: 129 09:26:12 -55.571073 0.0009 BFGS: 130 09:26:12 -55.571073 0.0008 BFGS: 131 09:26:12 -55.571073 0.0005 BFGS: 132 09:26:12 -55.571074 0.0005 BFGS: 133 09:26:12 -55.571074 0.0004 BFGS: 134 09:26:12 -55.571074 0.0004 BFGS: 135 09:26:12 -55.571074 0.0004 BFGS: 136 09:26:12 -55.571074 0.0004 BFGS: 137 09:26:12 -55.571075 0.0003 BFGS: 138 09:26:12 -55.571075 0.0003 BFGS: 139 09:26:12 -55.571075 0.0002 BFGS: 140 09:26:12 -55.571075 0.0001 BFGS: 141 09:26:12 -55.571075 0.0001 BFGS: 142 09:26:12 -55.571075 0.0001 BFGS: 143 09:26:12 -55.571075 0.0001 BFGS: 144 09:26:12 -55.571075 0.0001 BFGS: 145 09:26:13 -55.571075 0.0001 BFGS: 146 09:26:13 -55.571075 0.0001 BFGS: 147 09:26:13 -55.571075 0.0001 BFGS: 148 09:26:13 -55.571075 0.0001 BFGS: 149 09:26:13 -55.571075 0.0001 BFGS: 150 09:26:13 -55.571075 0.0001 BFGS: 151 09:26:13 -55.571075 0.0001 BFGS: 152 09:26:13 -55.571075 0.0001 BFGS: 153 09:26:13 -55.571075 0.0000 BFGS: 154 09:26:13 -55.571075 0.0000 BFGS: 155 09:26:13 -55.571075 0.0000 BFGS: 156 09:26:13 -55.571075 0.0000 BFGS: 157 09:26:13 -55.571075 0.0000 BFGS: 158 09:26:13 -55.571075 0.0000 BFGS: 159 09:26:13 -55.571075 0.0000 BFGS: 160 09:26:13 -55.571075 0.0000 BFGS: 161 09:26:13 -55.571075 0.0000 BFGS: 162 09:26:13 -55.571075 0.0000 BFGS: 163 09:26:14 -55.571075 0.0000 BFGS: 164 09:26:14 -55.571075 0.0000 BFGS: 165 09:26:14 -55.571075 0.0000 BFGS: 166 09:26:14 -55.571075 0.0000 Minimization converged after 166 steps. Maximum force component: 3.732889995375354e-10 eV/Angstrom Maximum stress component: 4.845789992990161e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[6.70121370e-01 4.38397172e-34 1.39999668e-01] [3.29878630e-01 1.16905913e-33 8.60000332e-01] [1.70121370e-01 5.00000000e-01 1.39999668e-01] [8.29878630e-01 5.00000000e-01 8.60000332e-01] [6.62805302e-01 0.00000000e+00 9.43763943e-01] [3.37194698e-01 0.00000000e+00 5.62360567e-02] [1.62805302e-01 5.00000000e-01 9.43763943e-01] [8.37194698e-01 5.00000000e-01 5.62360567e-02] [1.00000000e+00 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [1.00000000e+00 3.10531330e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.60122278e-01 1.27865842e-33 6.27564417e-01] [3.39877722e-01 3.65330977e-35 3.72435583e-01] [1.60122278e-01 5.00000000e-01 6.27564417e-01] [8.39877722e-01 5.00000000e-01 3.72435583e-01] [6.69643871e-01 0.00000000e+00 4.52375952e-01] [3.30356129e-01 0.00000000e+00 5.47624048e-01] [1.69643871e-01 5.00000000e-01 4.52375952e-01] [8.30356129e-01 5.00000000e-01 5.47624048e-01] [9.96604257e-01 0.00000000e+00 7.46059325e-01] [3.39574293e-03 1.46132391e-34 2.53940675e-01] [4.96604257e-01 5.00000000e-01 7.46059325e-01] [5.03395743e-01 5.00000000e-01 2.53940675e-01] [1.69233582e-01 8.21994698e-34 5.43975038e-01] [8.30766418e-01 2.19198586e-34 4.56024962e-01] [6.69233582e-01 5.00000000e-01 5.43975038e-01] [3.30766418e-01 5.00000000e-01 4.56024962e-01] [1.69731181e-01 9.81827000e-35 4.55309788e-02] [8.30268819e-01 1.46132391e-33 9.54469021e-01] [6.69731181e-01 5.00000000e-01 4.55309788e-02] [3.30268819e-01 5.00000000e-01 9.54469021e-01] [4.11793256e-01 2.48100461e-01 7.85455714e-01] [5.88206744e-01 2.48100461e-01 2.14544286e-01] [9.11793256e-01 7.48100461e-01 7.85455714e-01] [8.82067439e-02 7.48100461e-01 2.14544286e-01] [5.88206744e-01 7.51899539e-01 2.14544286e-01] [4.11793256e-01 7.51899539e-01 7.85455714e-01] [8.82067439e-02 2.51899539e-01 2.14544286e-01] [9.11793256e-01 2.51899539e-01 7.85455714e-01] [9.18780375e-01 7.43543248e-01 2.94746122e-01] [8.12196249e-02 7.43543248e-01 7.05253878e-01] [4.18780375e-01 2.43543248e-01 2.94746122e-01] [5.81219625e-01 2.43543248e-01 7.05253878e-01] [8.12196249e-02 2.56456752e-01 7.05253878e-01] [9.18780375e-01 2.56456752e-01 2.94746122e-01] [5.81219625e-01 7.56456752e-01 7.05253878e-01] [4.18780375e-01 7.56456752e-01 2.94746122e-01]] cellpar = Cell([[19.422241726709665, -5.544255084177361e-19, 0.17436065844136103], [-1.3344080857948228e-19, 5.2717400569902235, 1.0373255545973226e-18], [-15.17915499578525, 1.9986047799602183e-18, 7.899366303096032]]) forces = [[-1.47801211e-11 -2.61297797e-29 -1.36438463e-10] [ 1.47801211e-11 2.61297797e-29 1.36438463e-10] [-1.47801211e-11 -2.61297797e-29 -1.36438463e-10] [ 1.47801211e-11 2.61297797e-29 1.36438463e-10] [ 1.25834185e-10 1.68039337e-29 1.05834496e-10] [-1.25834185e-10 -1.68039337e-29 -1.05834496e-10] [ 1.25834185e-10 1.68039337e-29 1.05834496e-10] [-1.25834185e-10 -1.68039337e-29 -1.05834496e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.73289000e-10 -1.17802703e-29 -1.18529350e-10] [ 3.73289000e-10 1.17802703e-29 1.18529350e-10] [-3.73289000e-10 -1.17802703e-29 -1.18529350e-10] [ 3.73289000e-10 1.17802703e-29 1.18529350e-10] [-3.31229862e-10 3.59902284e-29 1.33246368e-10] [ 3.31229862e-10 -3.59902284e-29 -1.33246368e-10] [-3.31229862e-10 3.59902284e-29 1.33246368e-10] [ 3.31229862e-10 -3.59902284e-29 -1.33246368e-10] [-6.50709348e-11 -6.07948101e-30 -4.13295006e-11] [ 6.50709348e-11 6.07948101e-30 4.13295006e-11] [-6.50709348e-11 -6.07948101e-30 -4.13295006e-11] [ 6.50709348e-11 6.07948101e-30 4.13295006e-11] [ 1.18423833e-10 -1.32217303e-29 -4.94577289e-11] [-1.18423833e-10 1.32542199e-29 4.94577289e-11] [ 1.18423833e-10 -1.32542199e-29 -4.94577289e-11] [-1.18423833e-10 1.32542199e-29 4.94577289e-11] [ 3.12686448e-11 -1.80194502e-29 -8.76417376e-11] [-3.12686448e-11 1.80194502e-29 8.76417376e-11] [ 3.12686448e-11 -1.80194502e-29 -8.76417376e-11] [-3.12686448e-11 1.80194502e-29 8.76417376e-11] [-3.62141757e-11 3.42725761e-12 7.76654081e-11] [ 3.62141757e-11 3.42725761e-12 -7.76654081e-11] [-3.62141757e-11 3.42725761e-12 7.76654081e-11] [ 3.62141757e-11 3.42725761e-12 -7.76654081e-11] [ 3.62141757e-11 -3.42725761e-12 -7.76654081e-11] [-3.62141757e-11 -3.42725761e-12 7.76654081e-11] [ 3.62141757e-11 -3.42725761e-12 -7.76654081e-11] [-3.62141757e-11 -3.42725761e-12 7.76654081e-11] [-4.46672630e-11 -6.27200375e-11 -2.62709917e-12] [ 4.46672630e-11 -6.27200375e-11 2.62709917e-12] [-4.46672630e-11 -6.27200375e-11 -2.62709917e-12] [ 4.46672630e-11 -6.27200375e-11 2.62709917e-12] [ 4.46672630e-11 6.27200375e-11 2.62709917e-12] [-4.46672630e-11 6.27200375e-11 -2.62709917e-12] [ 4.46672630e-11 6.27200375e-11 2.62709917e-12] [-4.46672630e-11 6.27200375e-11 -2.62709917e-12]] stress = [-1.99881636e-11 4.84578999e-11 -2.66050967e-11 -2.99582842e-31 -1.16117156e-11 -5.46114731e-31] energy per atom = -1.1577307299445299 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0