element(s): ['Mg', 'Zn'] AFLOW prototype label: AB_oI48_44_6c_abc2de Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'y10', 'z10', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.8808', '0.29504832', '0.512986', '0.82579707', '0.33061191', '0.40893489', '0.33261187', '0.90747434', '0.33403107', '0.65742445', '0.66652847', '0.15862064', '0.66657367', '0.87636701', '0.99926313', '0.37362123', '0.00059122686', '0.75205878', '0.17185332', '0.25831799', '0.089108151', '0.7578478', '0.58437782', '0.74847228', '0.2417874', '0.41342839'] model name: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[4.0893489e-01 0.0000000e+00 3.3261187e-01] [9.0747434e-01 0.0000000e+00 3.3403107e-01] [6.5742445e-01 0.0000000e+00 6.6652847e-01] [1.5862064e-01 0.0000000e+00 6.6657367e-01] [8.7636701e-01 0.0000000e+00 9.9926313e-01] [3.7362123e-01 0.0000000e+00 5.9122686e-04] [0.0000000e+00 0.0000000e+00 8.2579707e-01] [0.0000000e+00 5.0000000e-01 3.3061191e-01] [7.5205878e-01 0.0000000e+00 1.7185332e-01] [0.0000000e+00 2.5831799e-01 8.9108151e-02] [0.0000000e+00 7.5784780e-01 5.8437782e-01] [2.4847228e-01 7.4178740e-01 9.1342839e-01]] spacegroup = 44 cell = [[17.8808, 0, 0], [0, 5.2757, 0], [0, 0, 9.1726]] ========================================= Step Time Energy fmax BFGS: 0 16:21:13 -71.406406 1.0443 BFGS: 1 16:21:13 -71.547100 1.0159 BFGS: 2 16:21:13 -71.789827 0.9267 BFGS: 3 16:21:14 -71.871389 0.8521 BFGS: 4 16:21:14 -71.911262 0.8102 BFGS: 5 16:21:14 -71.959996 0.7676 BFGS: 6 16:21:14 -71.998466 0.7384 BFGS: 7 16:21:14 -72.030311 0.7173 BFGS: 8 16:21:14 -72.059988 0.7005 BFGS: 9 16:21:14 -72.089637 0.6858 BFGS: 10 16:21:14 -72.119871 0.6723 BFGS: 11 16:21:15 -72.150731 0.6595 BFGS: 12 16:21:15 -72.182083 0.6471 BFGS: 13 16:21:15 -72.213750 0.6349 BFGS: 14 16:21:15 -72.245555 0.6229 BFGS: 15 16:21:15 -72.277338 0.6109 BFGS: 16 16:21:16 -72.308959 0.5989 BFGS: 17 16:21:16 -72.340301 0.5868 BFGS: 18 16:21:16 -72.371266 0.5747 BFGS: 19 16:21:16 -72.401774 0.5624 BFGS: 20 16:21:16 -72.431762 0.5501 BFGS: 21 16:21:16 -72.461179 0.5376 BFGS: 22 16:21:16 -72.489985 0.5249 BFGS: 23 16:21:17 -72.518152 0.5122 BFGS: 24 16:21:17 -72.545654 0.4992 BFGS: 25 16:21:17 -72.572476 0.4862 BFGS: 26 16:21:17 -72.598604 0.4730 BFGS: 27 16:21:17 -72.624028 0.4597 BFGS: 28 16:21:17 -72.648742 0.4462 BFGS: 29 16:21:17 -72.672741 0.4327 BFGS: 30 16:21:17 -72.696021 0.4189 BFGS: 31 16:21:18 -72.718580 0.4051 BFGS: 32 16:21:18 -72.740417 0.3912 BFGS: 33 16:21:18 -72.761531 0.3771 BFGS: 34 16:21:18 -72.781923 0.3629 BFGS: 35 16:21:18 -72.801591 0.3486 BFGS: 36 16:21:18 -72.820538 0.3343 BFGS: 37 16:21:18 -72.838762 0.3198 BFGS: 38 16:21:18 -72.856267 0.3052 BFGS: 39 16:21:18 -72.873051 0.2906 BFGS: 40 16:21:18 -72.889118 0.2759 BFGS: 41 16:21:18 -72.904468 0.2611 BFGS: 42 16:21:18 -72.919104 0.2463 BFGS: 43 16:21:18 -72.933030 0.2314 BFGS: 44 16:21:18 -72.946247 0.2164 BFGS: 45 16:21:18 -72.958759 0.2014 BFGS: 46 16:21:18 -72.970572 0.1864 BFGS: 47 16:21:18 -72.981689 0.1713 BFGS: 48 16:21:19 -72.992116 0.1562 BFGS: 49 16:21:19 -73.001860 0.1411 BFGS: 50 16:21:19 -73.010926 0.1260 BFGS: 51 16:21:19 -73.019324 0.1108 BFGS: 52 16:21:19 -73.027062 0.0957 BFGS: 53 16:21:19 -73.034149 0.0852 BFGS: 54 16:21:19 -73.040598 0.0812 BFGS: 55 16:21:19 -73.046422 0.0770 BFGS: 56 16:21:19 -73.051637 0.0728 BFGS: 57 16:21:19 -73.056264 0.0716 BFGS: 58 16:21:19 -73.060333 0.0693 BFGS: 59 16:21:19 -73.063889 0.0653 BFGS: 60 16:21:19 -73.067025 0.0595 BFGS: 61 16:21:19 -73.069760 0.0502 BFGS: 62 16:21:19 -73.071777 0.0394 BFGS: 63 16:21:19 -73.074599 0.0194 BFGS: 64 16:21:19 -73.075512 0.0144 BFGS: 65 16:21:20 -73.075702 0.0142 BFGS: 66 16:21:20 -73.075750 0.0142 BFGS: 67 16:21:20 -73.075852 0.0140 BFGS: 68 16:21:20 -73.075973 0.0136 BFGS: 69 16:21:20 -73.076077 0.0130 BFGS: 70 16:21:20 -73.076122 0.0124 BFGS: 71 16:21:20 -73.076143 0.0120 BFGS: 72 16:21:21 -73.076168 0.0115 BFGS: 73 16:21:21 -73.076202 0.0107 BFGS: 74 16:21:21 -73.076239 0.0098 BFGS: 75 16:21:21 -73.076271 0.0090 BFGS: 76 16:21:21 -73.076302 0.0083 BFGS: 77 16:21:21 -73.076341 0.0074 BFGS: 78 16:21:21 -73.076390 0.0078 BFGS: 79 16:21:21 -73.076438 0.0085 BFGS: 80 16:21:21 -73.076473 0.0084 BFGS: 81 16:21:21 -73.076501 0.0074 BFGS: 82 16:21:21 -73.076528 0.0063 BFGS: 83 16:21:21 -73.076550 0.0057 BFGS: 84 16:21:21 -73.076561 0.0042 BFGS: 85 16:21:21 -73.076565 0.0027 BFGS: 86 16:21:21 -73.076568 0.0021 BFGS: 87 16:21:21 -73.076570 0.0018 BFGS: 88 16:21:22 -73.076571 0.0011 BFGS: 89 16:21:22 -73.076572 0.0011 BFGS: 90 16:21:22 -73.076572 0.0009 BFGS: 91 16:21:22 -73.076572 0.0005 BFGS: 92 16:21:22 -73.076572 0.0003 BFGS: 93 16:21:22 -73.076572 0.0002 BFGS: 94 16:21:22 -73.076572 0.0002 BFGS: 95 16:21:22 -73.076572 0.0001 BFGS: 96 16:21:22 -73.076572 0.0001 BFGS: 97 16:21:22 -73.076572 0.0001 BFGS: 98 16:21:22 -73.076572 0.0000 BFGS: 99 16:21:22 -73.076572 0.0000 BFGS: 100 16:21:22 -73.076572 0.0000 BFGS: 101 16:21:22 -73.076572 0.0000 BFGS: 102 16:21:22 -73.076572 0.0000 BFGS: 103 16:21:22 -73.076572 0.0000 BFGS: 104 16:21:23 -73.076572 0.0000 BFGS: 105 16:21:23 -73.076572 0.0000 BFGS: 106 16:21:23 -73.076572 0.0000 BFGS: 107 16:21:23 -73.076572 0.0000 BFGS: 108 16:21:23 -73.076572 0.0000 BFGS: 109 16:21:23 -73.076572 0.0000 BFGS: 110 16:21:23 -73.076572 0.0000 BFGS: 111 16:21:23 -73.076572 0.0000 BFGS: 112 16:21:23 -73.076572 0.0000 BFGS: 113 16:21:23 -73.076572 0.0000 BFGS: 114 16:21:23 -73.076572 0.0000 BFGS: 115 16:21:23 -73.076572 0.0000 BFGS: 116 16:21:23 -73.076572 0.0000 BFGS: 117 16:21:23 -73.076572 0.0000 BFGS: 118 16:21:23 -73.076572 0.0000 BFGS: 119 16:21:23 -73.076572 0.0000 BFGS: 120 16:21:23 -73.076572 0.0000 BFGS: 121 16:21:23 -73.076572 0.0000 BFGS: 122 16:21:23 -73.076572 0.0000 BFGS: 123 16:21:23 -73.076572 0.0000 BFGS: 124 16:21:24 -73.076572 0.0000 BFGS: 125 16:21:24 -73.076572 0.0000 BFGS: 126 16:21:24 -73.076572 0.0000 BFGS: 127 16:21:24 -73.076572 0.0000 BFGS: 128 16:21:24 -73.076572 0.0000 BFGS: 129 16:21:24 -73.076572 0.0000 BFGS: 130 16:21:24 -73.076572 0.0000 BFGS: 131 16:21:24 -73.076572 0.0000 BFGS: 132 16:21:24 -73.076572 0.0000 BFGS: 133 16:21:24 -73.076572 0.0000 BFGS: 134 16:21:24 -73.076572 0.0000 BFGS: 135 16:21:24 -73.076572 0.0000 BFGS: 136 16:21:24 -73.076572 0.0000 BFGS: 137 16:21:24 -73.076572 0.0000 BFGS: 138 16:21:24 -73.076572 0.0000 BFGS: 139 16:21:24 -73.076572 0.0000 BFGS: 140 16:21:24 -73.076572 0.0000 BFGS: 141 16:21:24 -73.076572 0.0000 BFGS: 142 16:21:24 -73.076572 0.0000 BFGS: 143 16:21:25 -73.076572 0.0000 BFGS: 144 16:21:25 -73.076572 0.0000 BFGS: 145 16:21:25 -73.076572 0.0000 BFGS: 146 16:21:25 -73.076572 0.0000 BFGS: 147 16:21:25 -73.076572 0.0000 BFGS: 148 16:21:25 -73.076572 0.0000 BFGS: 149 16:21:25 -73.076572 0.0000 BFGS: 150 16:21:25 -73.076572 0.0000 BFGS: 151 16:21:25 -73.076572 0.0000 BFGS: 152 16:21:25 -73.076572 0.0000 Minimization converged after 152 steps. Maximum force component: 7.3124881258719584e-09 eV/Angstrom Maximum stress component: 3.289055168655644e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', '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'] basis = [[4.06271100e-01 4.48427340e-35 3.33333333e-01] [5.93728900e-01 0.00000000e+00 3.33333333e-01] [9.06271100e-01 5.00000000e-01 8.33333333e-01] [9.37289005e-02 5.00000000e-01 8.33333333e-01] [9.06271100e-01 0.00000000e+00 3.33333333e-01] [9.37289005e-02 0.00000000e+00 3.33333333e-01] [4.06271100e-01 5.00000000e-01 8.33333333e-01] [5.93728900e-01 5.00000000e-01 8.33333333e-01] [6.56271099e-01 0.00000000e+00 6.66666666e-01] [3.43728901e-01 0.00000000e+00 6.66666666e-01] [1.56271099e-01 5.00000000e-01 1.66666666e-01] [8.43728901e-01 5.00000000e-01 1.66666666e-01] [1.56271099e-01 0.00000000e+00 6.66666667e-01] [8.43728901e-01 0.00000000e+00 6.66666667e-01] [6.56271099e-01 5.00000000e-01 1.66666667e-01] [3.43728901e-01 5.00000000e-01 1.66666667e-01] [8.75000000e-01 0.00000000e+00 1.00000000e+00] [1.25000000e-01 0.00000000e+00 1.00000000e+00] [3.75000000e-01 5.00000000e-01 5.00000000e-01] [6.25000000e-01 5.00000000e-01 5.00000000e-01] [3.75000000e-01 6.20711203e-33 1.00000000e+00] [6.25000000e-01 0.00000000e+00 1.00000000e+00] [8.75000000e-01 5.00000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 8.29451528e-01] [5.00000000e-01 5.00000000e-01 3.29451528e-01] [1.00000000e+00 5.00000000e-01 3.29451528e-01] [5.00000000e-01 0.00000000e+00 8.29451528e-01] [7.50000000e-01 0.00000000e+00 1.70548472e-01] [2.50000000e-01 3.00448121e-33 1.70548472e-01] [2.50000000e-01 5.00000000e-01 6.70548472e-01] [7.50000000e-01 5.00000000e-01 6.70548472e-01] [1.00000000e+00 2.55822708e-01 8.52742359e-02] [1.00000000e+00 7.44177292e-01 8.52742359e-02] [5.00000000e-01 7.55822708e-01 5.85274236e-01] [5.00000000e-01 2.44177292e-01 5.85274236e-01] [1.00000000e+00 7.55822708e-01 5.85274236e-01] [1.00000000e+00 2.44177292e-01 5.85274236e-01] [5.00000000e-01 2.55822708e-01 8.52742358e-02] [5.00000000e-01 7.44177292e-01 8.52742358e-02] [2.50000000e-01 7.44177292e-01 9.14725764e-01] [7.50000000e-01 2.55822708e-01 9.14725764e-01] [2.50000000e-01 2.55822708e-01 9.14725764e-01] [7.50000000e-01 7.44177292e-01 9.14725764e-01] [7.50000000e-01 2.44177292e-01 4.14725764e-01] [2.50000000e-01 7.55822708e-01 4.14725764e-01] [7.50000000e-01 7.55822708e-01 4.14725764e-01] [2.50000000e-01 2.44177292e-01 4.14725764e-01]] cellpar = Cell([[16.810879650756068, 0.0, 0.0], [0.0, 5.336932231438431, 6.787155740821037e-34], [0.0, 1.009331528147884e-31, 9.24383778146623]]) forces = [[-1.85381639e-09 -6.05100339e-41 -5.54173651e-09] [ 1.85381639e-09 -6.05100339e-41 -5.54173651e-09] [-1.85381639e-09 -6.05100339e-41 -5.54173651e-09] [ 1.85381639e-09 -6.05100339e-41 -5.54173651e-09] [-5.45058023e-09 -2.39307029e-41 -2.19166378e-09] [ 5.45058023e-09 -2.39307029e-41 -2.19166378e-09] [-5.45058023e-09 -2.39307029e-41 -2.19166378e-09] [ 5.45058023e-09 -2.39307029e-41 -2.19166378e-09] [ 6.17191494e-09 7.98448111e-41 7.31248813e-09] [-6.17191494e-09 4.11142312e-33 7.31248813e-09] [ 6.17191494e-09 7.98448111e-41 7.31248813e-09] [-6.17191494e-09 7.98448111e-41 7.31248813e-09] [ 5.32214885e-09 -2.21004811e-41 -2.02404519e-09] [-5.32214885e-09 -2.21004811e-41 -2.02404519e-09] [ 5.32214885e-09 -2.21004811e-41 -2.02404519e-09] [-5.32214885e-09 -2.21004811e-41 -2.02404519e-09] [ 5.95786633e-09 7.75830533e-42 7.10534784e-10] [-5.95786633e-09 7.75830533e-42 7.10534784e-10] [ 5.95786633e-09 7.75830533e-42 7.10534784e-10] [-5.95786633e-09 7.75830533e-42 7.10534784e-10] [ 3.38213516e-09 -1.64456922e-32 2.82320526e-10] [-3.38213516e-09 3.28913843e-32 2.82320526e-10] [ 3.38213516e-09 3.08264829e-42 2.82320526e-10] [-3.38213516e-09 3.08264829e-42 2.82320526e-10] [ 0.00000000e+00 7.89696851e-42 7.23234080e-10] [ 0.00000000e+00 7.89696851e-42 7.23234080e-10] [ 0.00000000e+00 3.21195708e-41 2.94163111e-09] [ 0.00000000e+00 3.21195708e-41 2.94163111e-09] [ 1.72295757e-10 -5.06389636e-41 -4.63770676e-09] [-1.72295757e-10 -5.06389636e-41 -4.63770676e-09] [ 1.72295757e-10 -5.06389636e-41 -4.63770676e-09] [-1.72295757e-10 -5.06389636e-41 -4.63770676e-09] [ 0.00000000e+00 -5.59286165e-10 -7.95640068e-10] [ 0.00000000e+00 5.59286165e-10 -7.95640068e-10] [ 0.00000000e+00 -5.59286165e-10 -7.95640068e-10] [ 0.00000000e+00 5.59286165e-10 -7.95640068e-10] [ 0.00000000e+00 -7.18906572e-10 2.80364249e-09] [ 0.00000000e+00 7.18906572e-10 2.80364249e-09] [ 0.00000000e+00 -7.18906572e-10 2.80364249e-09] [ 0.00000000e+00 7.18906572e-10 2.80364249e-09] [ 4.09975186e-11 1.78785324e-09 1.12468710e-09] [-4.09975186e-11 -1.78785324e-09 1.12468710e-09] [ 4.09975186e-11 -1.78785324e-09 1.12468710e-09] [-4.09975186e-11 1.78785324e-09 1.12468710e-09] [ 4.09975186e-11 1.78785324e-09 1.12468710e-09] [-4.09975186e-11 -1.78785324e-09 1.12468710e-09] [ 4.09975186e-11 -1.78785324e-09 1.12468710e-09] [-4.09975186e-11 1.78785324e-09 1.12468710e-09]] stress = [-3.28905517e-11 -6.29301220e-12 -2.30636318e-11 -6.86779864e-43 0.00000000e+00 0.00000000e+00] energy per atom = -1.5224285932942265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oI48_44_6c_abc2de, while relaxed is AB_hP12_194_af_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.