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_JangKimLee_2018_ZnMg__MO_474962707676_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 19:05:35 -54.031404 0.767071 BFGS: 1 19:05:35 -54.056630 0.759978 BFGS: 2 19:05:35 -54.160928 0.728741 BFGS: 3 19:05:35 -54.254097 0.698506 BFGS: 4 19:05:35 -54.339690 0.669062 BFGS: 5 19:05:35 -54.419557 0.640299 BFGS: 6 19:05:35 -54.494751 0.612157 BFGS: 7 19:05:35 -54.565914 0.584600 BFGS: 8 19:05:35 -54.633468 0.557604 BFGS: 9 19:05:35 -54.697703 0.534328 BFGS: 10 19:05:35 -54.758833 0.512119 BFGS: 11 19:05:35 -54.817025 0.490003 BFGS: 12 19:05:35 -54.872412 0.467987 BFGS: 13 19:05:35 -54.925107 0.446079 BFGS: 14 19:05:35 -54.975208 0.424289 BFGS: 15 19:05:35 -55.022800 0.402626 BFGS: 16 19:05:35 -55.067961 0.381100 BFGS: 17 19:05:35 -55.110759 0.359719 BFGS: 18 19:05:35 -55.151258 0.338493 BFGS: 19 19:05:35 -55.189516 0.317430 BFGS: 20 19:05:35 -55.225585 0.296535 BFGS: 21 19:05:35 -55.259513 0.275818 BFGS: 22 19:05:35 -55.291346 0.255284 BFGS: 23 19:05:35 -55.321122 0.234938 BFGS: 24 19:05:36 -55.348881 0.221316 BFGS: 25 19:05:36 -55.374655 0.217424 BFGS: 26 19:05:36 -55.398477 0.212282 BFGS: 27 19:05:36 -55.420374 0.205853 BFGS: 28 19:05:36 -55.440374 0.198081 BFGS: 29 19:05:36 -55.458501 0.188880 BFGS: 30 19:05:36 -55.474780 0.178126 BFGS: 31 19:05:36 -55.489236 0.165628 BFGS: 32 19:05:36 -55.501897 0.151093 BFGS: 33 19:05:36 -55.512801 0.134037 BFGS: 34 19:05:36 -55.522012 0.113586 BFGS: 35 19:05:36 -55.529663 0.087862 BFGS: 36 19:05:36 -55.536148 0.082287 BFGS: 37 19:05:36 -55.540409 0.078156 BFGS: 38 19:05:36 -55.547482 0.065761 BFGS: 39 19:05:36 -55.551350 0.052905 BFGS: 40 19:05:36 -55.552728 0.044756 BFGS: 41 19:05:36 -55.553267 0.042519 BFGS: 42 19:05:36 -55.554138 0.042814 BFGS: 43 19:05:36 -55.555553 0.040660 BFGS: 44 19:05:36 -55.557170 0.041090 BFGS: 45 19:05:36 -55.558279 0.044098 BFGS: 46 19:05:36 -55.558938 0.046397 BFGS: 47 19:05:36 -55.559618 0.047260 BFGS: 48 19:05:36 -55.560550 0.045788 BFGS: 49 19:05:36 -55.561412 0.041502 BFGS: 50 19:05:36 -55.561863 0.037451 BFGS: 51 19:05:36 -55.562064 0.035534 BFGS: 52 19:05:36 -55.562273 0.034245 BFGS: 53 19:05:36 -55.562647 0.032670 BFGS: 54 19:05:36 -55.563172 0.031049 BFGS: 55 19:05:36 -55.563710 0.029938 BFGS: 56 19:05:36 -55.564166 0.029488 BFGS: 57 19:05:36 -55.564669 0.028978 BFGS: 58 19:05:36 -55.565423 0.028879 BFGS: 59 19:05:36 -55.566442 0.032446 BFGS: 60 19:05:36 -55.567408 0.033172 BFGS: 61 19:05:36 -55.568067 0.032697 BFGS: 62 19:05:36 -55.568544 0.023745 BFGS: 63 19:05:36 -55.568996 0.021049 BFGS: 64 19:05:36 -55.569385 0.018006 BFGS: 65 19:05:36 -55.569632 0.017759 BFGS: 66 19:05:36 -55.569803 0.017899 BFGS: 67 19:05:36 -55.570006 0.015870 BFGS: 68 19:05:36 -55.570251 0.016311 BFGS: 69 19:05:36 -55.570437 0.015291 BFGS: 70 19:05:36 -55.570518 0.010819 BFGS: 71 19:05:36 -55.570554 0.008889 BFGS: 72 19:05:36 -55.570591 0.006553 BFGS: 73 19:05:36 -55.570637 0.006917 BFGS: 74 19:05:36 -55.570685 0.011973 BFGS: 75 19:05:36 -55.570732 0.013203 BFGS: 76 19:05:36 -55.570778 0.009987 BFGS: 77 19:05:36 -55.570815 0.004315 BFGS: 78 19:05:36 -55.570836 0.004641 BFGS: 79 19:05:36 -55.570848 0.003939 BFGS: 80 19:05:36 -55.570858 0.004092 BFGS: 81 19:05:36 -55.570872 0.003766 BFGS: 82 19:05:36 -55.570886 0.004509 BFGS: 83 19:05:36 -55.570897 0.005101 BFGS: 84 19:05:36 -55.570904 0.004314 BFGS: 85 19:05:36 -55.570909 0.003139 BFGS: 86 19:05:36 -55.570914 0.003074 BFGS: 87 19:05:36 -55.570917 0.002939 BFGS: 88 19:05:36 -55.570919 0.002808 BFGS: 89 19:05:37 -55.570923 0.002695 BFGS: 90 19:05:37 -55.570930 0.002761 BFGS: 91 19:05:37 -55.570940 0.003098 BFGS: 92 19:05:37 -55.570948 0.003224 BFGS: 93 19:05:37 -55.570953 0.002610 BFGS: 94 19:05:37 -55.570955 0.002683 BFGS: 95 19:05:37 -55.570960 0.002696 BFGS: 96 19:05:37 -55.570967 0.002557 BFGS: 97 19:05:37 -55.570976 0.002203 BFGS: 98 19:05:37 -55.570983 0.001803 BFGS: 99 19:05:37 -55.570985 0.001792 BFGS: 100 19:05:37 -55.570987 0.001821 BFGS: 101 19:05:37 -55.570990 0.001863 BFGS: 102 19:05:37 -55.570995 0.002090 BFGS: 103 19:05:37 -55.571001 0.002955 BFGS: 104 19:05:37 -55.571007 0.003805 BFGS: 105 19:05:37 -55.571011 0.003735 BFGS: 106 19:05:37 -55.571014 0.002990 BFGS: 107 19:05:37 -55.571019 0.001892 BFGS: 108 19:05:37 -55.571023 0.001684 BFGS: 109 19:05:37 -55.571025 0.001742 BFGS: 110 19:05:37 -55.571026 0.001778 BFGS: 111 19:05:37 -55.571027 0.001799 BFGS: 112 19:05:37 -55.571030 0.001799 BFGS: 113 19:05:37 -55.571033 0.001738 BFGS: 114 19:05:37 -55.571037 0.001607 BFGS: 115 19:05:37 -55.571039 0.001491 BFGS: 116 19:05:37 -55.571040 0.001504 BFGS: 117 19:05:37 -55.571041 0.001551 BFGS: 118 19:05:37 -55.571044 0.001527 BFGS: 119 19:05:37 -55.571048 0.001500 BFGS: 120 19:05:37 -55.571050 0.001051 BFGS: 121 19:05:37 -55.571052 0.001124 BFGS: 122 19:05:37 -55.571052 0.001145 BFGS: 123 19:05:37 -55.571053 0.001145 BFGS: 124 19:05:37 -55.571055 0.001469 BFGS: 125 19:05:37 -55.571060 0.002109 BFGS: 126 19:05:37 -55.571066 0.002152 BFGS: 127 19:05:37 -55.571071 0.001230 BFGS: 128 19:05:37 -55.571073 0.000945 BFGS: 129 19:05:37 -55.571073 0.000899 BFGS: 130 19:05:37 -55.571073 0.000801 BFGS: 131 19:05:37 -55.571073 0.000516 BFGS: 132 19:05:37 -55.571074 0.000466 BFGS: 133 19:05:37 -55.571074 0.000410 BFGS: 134 19:05:37 -55.571074 0.000390 BFGS: 135 19:05:37 -55.571074 0.000379 BFGS: 136 19:05:37 -55.571074 0.000354 BFGS: 137 19:05:37 -55.571075 0.000290 BFGS: 138 19:05:37 -55.571075 0.000252 BFGS: 139 19:05:37 -55.571075 0.000182 BFGS: 140 19:05:37 -55.571075 0.000107 BFGS: 141 19:05:37 -55.571075 0.000098 BFGS: 142 19:05:37 -55.571075 0.000095 BFGS: 143 19:05:37 -55.571075 0.000092 BFGS: 144 19:05:37 -55.571075 0.000090 BFGS: 145 19:05:37 -55.571075 0.000091 BFGS: 146 19:05:37 -55.571075 0.000093 BFGS: 147 19:05:37 -55.571075 0.000094 BFGS: 148 19:05:37 -55.571075 0.000095 BFGS: 149 19:05:37 -55.571075 0.000095 BFGS: 150 19:05:37 -55.571075 0.000092 BFGS: 151 19:05:37 -55.571075 0.000080 BFGS: 152 19:05:37 -55.571075 0.000062 BFGS: 153 19:05:37 -55.571075 0.000043 BFGS: 154 19:05:38 -55.571075 0.000016 BFGS: 155 19:05:38 -55.571075 0.000005 BFGS: 156 19:05:38 -55.571075 0.000005 BFGS: 157 19:05:38 -55.571075 0.000004 BFGS: 158 19:05:38 -55.571075 0.000004 BFGS: 159 19:05:38 -55.571075 0.000004 BFGS: 160 19:05:38 -55.571075 0.000003 BFGS: 161 19:05:38 -55.571075 0.000003 BFGS: 162 19:05:38 -55.571075 0.000002 BFGS: 163 19:05:38 -55.571075 0.000001 BFGS: 164 19:05:38 -55.571075 0.000000 BFGS: 165 19:05:38 -55.571075 0.000000 BFGS: 166 19:05:38 -55.571075 0.000000 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