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 16:11:56 -54.031404 0.767071 BFGS: 1 16:11:56 -54.056630 0.759978 BFGS: 2 16:11:56 -54.160928 0.728741 BFGS: 3 16:11:56 -54.254097 0.698506 BFGS: 4 16:11:56 -54.339690 0.669062 BFGS: 5 16:11:56 -54.419557 0.640299 BFGS: 6 16:11:56 -54.494751 0.612157 BFGS: 7 16:11:56 -54.565914 0.584600 BFGS: 8 16:11:56 -54.633468 0.557604 BFGS: 9 16:11:57 -54.697703 0.534328 BFGS: 10 16:11:57 -54.758833 0.512119 BFGS: 11 16:11:57 -54.817025 0.490003 BFGS: 12 16:11:57 -54.872412 0.467987 BFGS: 13 16:11:57 -54.925107 0.446079 BFGS: 14 16:11:57 -54.975208 0.424289 BFGS: 15 16:11:57 -55.022800 0.402626 BFGS: 16 16:11:57 -55.067961 0.381100 BFGS: 17 16:11:57 -55.110759 0.359719 BFGS: 18 16:11:57 -55.151258 0.338493 BFGS: 19 16:11:57 -55.189516 0.317430 BFGS: 20 16:11:57 -55.225585 0.296535 BFGS: 21 16:11:57 -55.259513 0.275818 BFGS: 22 16:11:57 -55.291346 0.255284 BFGS: 23 16:11:57 -55.321122 0.234938 BFGS: 24 16:11:57 -55.348881 0.221316 BFGS: 25 16:11:57 -55.374655 0.217424 BFGS: 26 16:11:57 -55.398477 0.212282 BFGS: 27 16:11:58 -55.420374 0.205853 BFGS: 28 16:11:58 -55.440374 0.198081 BFGS: 29 16:11:58 -55.458501 0.188880 BFGS: 30 16:11:58 -55.474780 0.178126 BFGS: 31 16:11:58 -55.489236 0.165628 BFGS: 32 16:11:58 -55.501897 0.151093 BFGS: 33 16:11:58 -55.512801 0.134037 BFGS: 34 16:11:58 -55.522012 0.113586 BFGS: 35 16:11:58 -55.529663 0.087862 BFGS: 36 16:11:58 -55.536148 0.082287 BFGS: 37 16:11:58 -55.540409 0.078156 BFGS: 38 16:11:58 -55.547482 0.065761 BFGS: 39 16:11:58 -55.551350 0.052905 BFGS: 40 16:11:59 -55.552728 0.044756 BFGS: 41 16:11:59 -55.553267 0.042519 BFGS: 42 16:11:59 -55.554138 0.042814 BFGS: 43 16:11:59 -55.555553 0.040660 BFGS: 44 16:11:59 -55.557170 0.041090 BFGS: 45 16:11:59 -55.558279 0.044098 BFGS: 46 16:11:59 -55.558938 0.046397 BFGS: 47 16:11:59 -55.559618 0.047260 BFGS: 48 16:11:59 -55.560550 0.045788 BFGS: 49 16:11:59 -55.561412 0.041502 BFGS: 50 16:11:59 -55.561863 0.037451 BFGS: 51 16:11:59 -55.562064 0.035534 BFGS: 52 16:12:00 -55.562273 0.034245 BFGS: 53 16:12:00 -55.562647 0.032670 BFGS: 54 16:12:00 -55.563172 0.031049 BFGS: 55 16:12:00 -55.563710 0.029938 BFGS: 56 16:12:00 -55.564166 0.029488 BFGS: 57 16:12:00 -55.564669 0.028978 BFGS: 58 16:12:01 -55.565423 0.028879 BFGS: 59 16:12:01 -55.566442 0.032446 BFGS: 60 16:12:01 -55.567408 0.033172 BFGS: 61 16:12:01 -55.568067 0.032697 BFGS: 62 16:12:01 -55.568544 0.023745 BFGS: 63 16:12:02 -55.568996 0.021049 BFGS: 64 16:12:02 -55.569385 0.018006 BFGS: 65 16:12:02 -55.569632 0.017759 BFGS: 66 16:12:03 -55.569803 0.017899 BFGS: 67 16:12:03 -55.570006 0.015870 BFGS: 68 16:12:03 -55.570251 0.016311 BFGS: 69 16:12:03 -55.570437 0.015291 BFGS: 70 16:12:04 -55.570518 0.010819 BFGS: 71 16:12:04 -55.570554 0.008889 BFGS: 72 16:12:04 -55.570591 0.006553 BFGS: 73 16:12:04 -55.570637 0.006917 BFGS: 74 16:12:04 -55.570685 0.011973 BFGS: 75 16:12:05 -55.570732 0.013203 BFGS: 76 16:12:05 -55.570778 0.009987 BFGS: 77 16:12:05 -55.570815 0.004315 BFGS: 78 16:12:05 -55.570836 0.004641 BFGS: 79 16:12:06 -55.570848 0.003939 BFGS: 80 16:12:06 -55.570858 0.004092 BFGS: 81 16:12:06 -55.570872 0.003766 BFGS: 82 16:12:06 -55.570886 0.004509 BFGS: 83 16:12:06 -55.570897 0.005101 BFGS: 84 16:12:06 -55.570904 0.004314 BFGS: 85 16:12:06 -55.570909 0.003139 BFGS: 86 16:12:06 -55.570914 0.003074 BFGS: 87 16:12:07 -55.570917 0.002939 BFGS: 88 16:12:07 -55.570919 0.002808 BFGS: 89 16:12:07 -55.570923 0.002695 BFGS: 90 16:12:07 -55.570930 0.002761 BFGS: 91 16:12:07 -55.570940 0.003098 BFGS: 92 16:12:07 -55.570948 0.003224 BFGS: 93 16:12:07 -55.570953 0.002610 BFGS: 94 16:12:08 -55.570955 0.002683 BFGS: 95 16:12:08 -55.570960 0.002696 BFGS: 96 16:12:08 -55.570967 0.002557 BFGS: 97 16:12:08 -55.570976 0.002203 BFGS: 98 16:12:08 -55.570983 0.001803 BFGS: 99 16:12:08 -55.570985 0.001792 BFGS: 100 16:12:08 -55.570987 0.001821 BFGS: 101 16:12:09 -55.570990 0.001863 BFGS: 102 16:12:09 -55.570995 0.002090 BFGS: 103 16:12:09 -55.571001 0.002955 BFGS: 104 16:12:09 -55.571007 0.003805 BFGS: 105 16:12:09 -55.571011 0.003735 BFGS: 106 16:12:09 -55.571014 0.002990 BFGS: 107 16:12:09 -55.571019 0.001892 BFGS: 108 16:12:09 -55.571023 0.001684 BFGS: 109 16:12:09 -55.571025 0.001742 BFGS: 110 16:12:09 -55.571026 0.001778 BFGS: 111 16:12:09 -55.571027 0.001799 BFGS: 112 16:12:10 -55.571030 0.001799 BFGS: 113 16:12:10 -55.571033 0.001738 BFGS: 114 16:12:10 -55.571037 0.001607 BFGS: 115 16:12:10 -55.571039 0.001491 BFGS: 116 16:12:10 -55.571040 0.001504 BFGS: 117 16:12:10 -55.571041 0.001551 BFGS: 118 16:12:10 -55.571044 0.001527 BFGS: 119 16:12:11 -55.571048 0.001500 BFGS: 120 16:12:11 -55.571050 0.001051 BFGS: 121 16:12:11 -55.571052 0.001124 BFGS: 122 16:12:11 -55.571052 0.001145 BFGS: 123 16:12:11 -55.571053 0.001145 BFGS: 124 16:12:11 -55.571055 0.001469 BFGS: 125 16:12:11 -55.571060 0.002109 BFGS: 126 16:12:11 -55.571066 0.002152 BFGS: 127 16:12:11 -55.571071 0.001230 BFGS: 128 16:12:11 -55.571073 0.000945 BFGS: 129 16:12:12 -55.571073 0.000899 BFGS: 130 16:12:12 -55.571073 0.000801 BFGS: 131 16:12:12 -55.571073 0.000516 BFGS: 132 16:12:12 -55.571074 0.000466 BFGS: 133 16:12:12 -55.571074 0.000410 BFGS: 134 16:12:12 -55.571074 0.000390 BFGS: 135 16:12:13 -55.571074 0.000379 BFGS: 136 16:12:13 -55.571074 0.000354 BFGS: 137 16:12:13 -55.571075 0.000290 BFGS: 138 16:12:13 -55.571075 0.000252 BFGS: 139 16:12:13 -55.571075 0.000182 BFGS: 140 16:12:13 -55.571075 0.000107 BFGS: 141 16:12:13 -55.571075 0.000098 BFGS: 142 16:12:14 -55.571075 0.000095 BFGS: 143 16:12:14 -55.571075 0.000092 BFGS: 144 16:12:14 -55.571075 0.000090 BFGS: 145 16:12:14 -55.571075 0.000091 BFGS: 146 16:12:14 -55.571075 0.000093 BFGS: 147 16:12:14 -55.571075 0.000094 BFGS: 148 16:12:14 -55.571075 0.000095 BFGS: 149 16:12:14 -55.571075 0.000095 BFGS: 150 16:12:14 -55.571075 0.000092 BFGS: 151 16:12:15 -55.571075 0.000080 BFGS: 152 16:12:15 -55.571075 0.000062 BFGS: 153 16:12:15 -55.571075 0.000043 BFGS: 154 16:12:15 -55.571075 0.000016 BFGS: 155 16:12:15 -55.571075 0.000005 BFGS: 156 16:12:15 -55.571075 0.000005 BFGS: 157 16:12:15 -55.571075 0.000004 BFGS: 158 16:12:15 -55.571075 0.000004 BFGS: 159 16:12:15 -55.571075 0.000004 BFGS: 160 16:12:15 -55.571075 0.000003 BFGS: 161 16:12:16 -55.571075 0.000003 BFGS: 162 16:12:16 -55.571075 0.000002 BFGS: 163 16:12:16 -55.571075 0.000001 BFGS: 164 16:12:16 -55.571075 0.000000 BFGS: 165 16:12:16 -55.571075 0.000000 BFGS: 166 16:12:16 -55.571075 0.000000 Minimization converged after 166 steps. Maximum force component: 3.7328920629489023e-10 eV/Angstrom Maximum stress component: 4.845805662752208e-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 1.09599293e-33 1.39999668e-01] [3.29878630e-01 4.67623650e-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 2.33811825e-33 9.43763943e-01] [3.37194698e-01 9.13327442e-35 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 1.46132391e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.60122278e-01 0.00000000e+00 6.27564417e-01] [3.39877722e-01 1.53439010e-33 3.72435583e-01] [1.60122278e-01 5.00000000e-01 6.27564417e-01] [8.39877722e-01 5.00000000e-01 3.72435583e-01] [6.69643871e-01 5.84529563e-34 4.52375952e-01] [3.30356129e-01 3.50717738e-33 5.47624048e-01] [1.69643871e-01 5.00000000e-01 4.52375952e-01] [8.30356129e-01 5.00000000e-01 5.47624048e-01] [9.96604257e-01 2.92264781e-33 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 1.16905913e-33 5.43975038e-01] [8.30766418e-01 2.33811825e-33 4.56024962e-01] [6.69233582e-01 5.00000000e-01 5.43975038e-01] [3.30766418e-01 5.00000000e-01 4.56024962e-01] [1.69731181e-01 0.00000000e+00 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([[19.42224172670963, 1.2548750833955727e-18, 0.17436065844621496], [3.8209996307974027e-19, 5.271740056990224, 5.773321811055315e-18], [-15.179154995787236, 7.750662639083327e-18, 7.899366303092239]]) forces = [[-1.47667241e-11 -1.49062962e-28 -1.36439477e-10] [ 1.47667241e-11 1.49062962e-28 1.36439477e-10] [-1.47667241e-11 -1.49062962e-28 -1.36439477e-10] [ 1.47667241e-11 1.49062962e-28 1.36439477e-10] [ 1.25809805e-10 1.21893615e-28 1.05836635e-10] [-1.25809805e-10 -1.21901737e-28 -1.05836635e-10] [ 1.25809805e-10 1.21901737e-28 1.05836635e-10] [-1.25809805e-10 -1.21901737e-28 -1.05836635e-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] [-3.73289206e-10 -1.49268334e-28 -1.18528688e-10] [ 3.73289206e-10 1.49267929e-28 1.18528688e-10] [-3.73289206e-10 -1.49268334e-28 -1.18528688e-10] [ 3.73289206e-10 1.49268334e-28 1.18528688e-10] [-3.31231466e-10 1.26613493e-28 1.33246396e-10] [ 3.31231466e-10 -1.26613493e-28 -1.33246396e-10] [-3.31231466e-10 1.26611462e-28 1.33246396e-10] [ 3.31231466e-10 -1.26613493e-28 -1.33246396e-10] [-6.50519361e-11 -4.84693876e-29 -4.13230240e-11] [ 6.50519361e-11 4.84693876e-29 4.13230240e-11] [-6.50519361e-11 -4.84734488e-29 -4.13230240e-11] [ 6.50519361e-11 4.84693876e-29 4.13230240e-11] [ 1.18412971e-10 -4.72564226e-29 -4.94688312e-11] [-1.18412971e-10 4.72564226e-29 4.94688312e-11] [ 1.18412971e-10 -4.72564226e-29 -4.94688312e-11] [-1.18412971e-10 4.72564226e-29 4.94688312e-11] [ 3.12973076e-11 -9.35127485e-29 -8.76412658e-11] [-3.12973076e-11 9.35127485e-29 8.76412658e-11] [ 3.12973076e-11 -9.35127485e-29 -8.76412658e-11] [-3.12973076e-11 9.35127485e-29 8.76412658e-11] [-3.62174240e-11 3.42395947e-12 7.76667763e-11] [ 3.62174240e-11 3.42395947e-12 -7.76667763e-11] [-3.62174240e-11 3.42395947e-12 7.76667763e-11] [ 3.62174240e-11 3.42395947e-12 -7.76667763e-11] [ 3.62174240e-11 -3.42395947e-12 -7.76667763e-11] [-3.62174240e-11 -3.42395947e-12 7.76667763e-11] [ 3.62174240e-11 -3.42395947e-12 -7.76667763e-11] [-3.62174240e-11 -3.42395947e-12 7.76667763e-11] [-4.46510106e-11 -6.27121224e-11 -2.62941323e-12] [ 4.46510106e-11 -6.27121224e-11 2.62941323e-12] [-4.46510106e-11 -6.27121224e-11 -2.62941323e-12] [ 4.46510106e-11 -6.27121224e-11 2.62941323e-12] [ 4.46510106e-11 6.27121224e-11 2.62941323e-12] [-4.46510106e-11 6.27121224e-11 -2.62941323e-12] [ 4.46510106e-11 6.27121224e-11 2.62941323e-12] [-4.46510106e-11 6.27121224e-11 -2.62941323e-12]] stress = [-1.99878891e-11 4.84580566e-11 -2.66049272e-11 8.57855744e-31 -1.16119337e-11 1.56374677e-30] energy per atom = -1.15773072994453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0