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_001 ==== 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 11:01:05 -71.406406 1.044314 BFGS: 1 11:01:05 -71.547100 1.015859 BFGS: 2 11:01:05 -71.789827 0.926713 BFGS: 3 11:01:05 -71.871389 0.852090 BFGS: 4 11:01:05 -71.911262 0.810235 BFGS: 5 11:01:05 -71.959996 0.767610 BFGS: 6 11:01:05 -71.998466 0.738358 BFGS: 7 11:01:05 -72.030311 0.717319 BFGS: 8 11:01:05 -72.059988 0.700486 BFGS: 9 11:01:05 -72.089637 0.685800 BFGS: 10 11:01:05 -72.119871 0.672298 BFGS: 11 11:01:05 -72.150731 0.659488 BFGS: 12 11:01:05 -72.182083 0.647092 BFGS: 13 11:01:05 -72.213750 0.634935 BFGS: 14 11:01:06 -72.245555 0.622900 BFGS: 15 11:01:06 -72.277338 0.610908 BFGS: 16 11:01:06 -72.308959 0.598901 BFGS: 17 11:01:06 -72.340301 0.586838 BFGS: 18 11:01:06 -72.371266 0.574691 BFGS: 19 11:01:06 -72.401774 0.562439 BFGS: 20 11:01:06 -72.431762 0.550067 BFGS: 21 11:01:06 -72.461179 0.537567 BFGS: 22 11:01:06 -72.489985 0.524932 BFGS: 23 11:01:06 -72.518152 0.512160 BFGS: 24 11:01:06 -72.545654 0.499249 BFGS: 25 11:01:06 -72.572476 0.486199 BFGS: 26 11:01:06 -72.598604 0.473012 BFGS: 27 11:01:06 -72.624028 0.459689 BFGS: 28 11:01:06 -72.648742 0.446234 BFGS: 29 11:01:06 -72.672741 0.432650 BFGS: 30 11:01:06 -72.696021 0.418940 BFGS: 31 11:01:06 -72.718580 0.405109 BFGS: 32 11:01:06 -72.740417 0.391159 BFGS: 33 11:01:06 -72.761531 0.377096 BFGS: 34 11:01:06 -72.781923 0.362923 BFGS: 35 11:01:06 -72.801591 0.348646 BFGS: 36 11:01:06 -72.820538 0.334272 BFGS: 37 11:01:06 -72.838762 0.319804 BFGS: 38 11:01:06 -72.856267 0.305249 BFGS: 39 11:01:07 -72.873051 0.290613 BFGS: 40 11:01:07 -72.889118 0.275901 BFGS: 41 11:01:07 -72.904468 0.261119 BFGS: 42 11:01:07 -72.919104 0.246273 BFGS: 43 11:01:07 -72.933030 0.231369 BFGS: 44 11:01:07 -72.946247 0.216413 BFGS: 45 11:01:07 -72.958759 0.201411 BFGS: 46 11:01:07 -72.970572 0.186370 BFGS: 47 11:01:07 -72.981689 0.171297 BFGS: 48 11:01:07 -72.992116 0.156198 BFGS: 49 11:01:07 -73.001860 0.141081 BFGS: 50 11:01:07 -73.010926 0.125952 BFGS: 51 11:01:07 -73.019324 0.110819 BFGS: 52 11:01:07 -73.027062 0.095691 BFGS: 53 11:01:07 -73.034149 0.085219 BFGS: 54 11:01:07 -73.040598 0.081208 BFGS: 55 11:01:07 -73.046422 0.077037 BFGS: 56 11:01:07 -73.051637 0.072802 BFGS: 57 11:01:08 -73.056264 0.071634 BFGS: 58 11:01:08 -73.060333 0.069301 BFGS: 59 11:01:08 -73.063889 0.065269 BFGS: 60 11:01:08 -73.067025 0.059532 BFGS: 61 11:01:08 -73.069760 0.050206 BFGS: 62 11:01:08 -73.071777 0.039401 BFGS: 63 11:01:08 -73.074599 0.019423 BFGS: 64 11:01:08 -73.075512 0.014450 BFGS: 65 11:01:08 -73.075702 0.014195 BFGS: 66 11:01:08 -73.075750 0.014199 BFGS: 67 11:01:08 -73.075852 0.014049 BFGS: 68 11:01:08 -73.075973 0.013584 BFGS: 69 11:01:08 -73.076077 0.013010 BFGS: 70 11:01:08 -73.076122 0.012448 BFGS: 71 11:01:08 -73.076143 0.012035 BFGS: 72 11:01:08 -73.076168 0.011518 BFGS: 73 11:01:08 -73.076202 0.010723 BFGS: 74 11:01:08 -73.076239 0.009812 BFGS: 75 11:01:09 -73.076271 0.009027 BFGS: 76 11:01:09 -73.076302 0.008332 BFGS: 77 11:01:09 -73.076341 0.007420 BFGS: 78 11:01:09 -73.076390 0.007837 BFGS: 79 11:01:09 -73.076438 0.008546 BFGS: 80 11:01:09 -73.076473 0.008381 BFGS: 81 11:01:09 -73.076501 0.007357 BFGS: 82 11:01:09 -73.076528 0.006321 BFGS: 83 11:01:09 -73.076550 0.005664 BFGS: 84 11:01:09 -73.076561 0.004229 BFGS: 85 11:01:09 -73.076565 0.002748 BFGS: 86 11:01:09 -73.076568 0.002134 BFGS: 87 11:01:09 -73.076570 0.001788 BFGS: 88 11:01:09 -73.076571 0.001070 BFGS: 89 11:01:09 -73.076572 0.001091 BFGS: 90 11:01:09 -73.076572 0.000907 BFGS: 91 11:01:09 -73.076572 0.000540 BFGS: 92 11:01:09 -73.076572 0.000286 BFGS: 93 11:01:09 -73.076572 0.000208 BFGS: 94 11:01:09 -73.076572 0.000152 BFGS: 95 11:01:10 -73.076572 0.000113 BFGS: 96 11:01:10 -73.076572 0.000095 BFGS: 97 11:01:10 -73.076572 0.000073 BFGS: 98 11:01:10 -73.076572 0.000044 BFGS: 99 11:01:10 -73.076572 0.000025 BFGS: 100 11:01:10 -73.076572 0.000019 BFGS: 101 11:01:10 -73.076572 0.000026 BFGS: 102 11:01:10 -73.076572 0.000022 BFGS: 103 11:01:10 -73.076572 0.000012 BFGS: 104 11:01:10 -73.076572 0.000011 BFGS: 105 11:01:10 -73.076572 0.000011 BFGS: 106 11:01:10 -73.076572 0.000011 BFGS: 107 11:01:10 -73.076572 0.000010 BFGS: 108 11:01:10 -73.076572 0.000010 BFGS: 109 11:01:10 -73.076572 0.000010 BFGS: 110 11:01:10 -73.076572 0.000009 BFGS: 111 11:01:10 -73.076572 0.000008 BFGS: 112 11:01:10 -73.076572 0.000008 BFGS: 113 11:01:10 -73.076572 0.000007 BFGS: 114 11:01:10 -73.076572 0.000007 BFGS: 115 11:01:11 -73.076572 0.000010 BFGS: 116 11:01:11 -73.076572 0.000010 BFGS: 117 11:01:11 -73.076572 0.000007 BFGS: 118 11:01:11 -73.076572 0.000005 BFGS: 119 11:01:11 -73.076572 0.000004 BFGS: 120 11:01:11 -73.076572 0.000004 BFGS: 121 11:01:11 -73.076572 0.000003 BFGS: 122 11:01:11 -73.076572 0.000002 BFGS: 123 11:01:11 -73.076572 0.000002 BFGS: 124 11:01:11 -73.076572 0.000002 BFGS: 125 11:01:11 -73.076572 0.000001 BFGS: 126 11:01:11 -73.076572 0.000001 BFGS: 127 11:01:11 -73.076572 0.000000 BFGS: 128 11:01:11 -73.076572 0.000000 BFGS: 129 11:01:11 -73.076572 0.000000 BFGS: 130 11:01:11 -73.076572 0.000000 BFGS: 131 11:01:12 -73.076572 0.000000 BFGS: 132 11:01:12 -73.076572 0.000000 BFGS: 133 11:01:12 -73.076572 0.000000 BFGS: 134 11:01:12 -73.076572 0.000000 BFGS: 135 11:01:12 -73.076572 0.000000 BFGS: 136 11:01:12 -73.076572 0.000000 BFGS: 137 11:01:12 -73.076572 0.000000 BFGS: 138 11:01:12 -73.076572 0.000000 BFGS: 139 11:01:12 -73.076572 0.000000 BFGS: 140 11:01:12 -73.076572 0.000000 BFGS: 141 11:01:12 -73.076572 0.000000 BFGS: 142 11:01:12 -73.076572 0.000000 BFGS: 143 11:01:12 -73.076572 0.000000 BFGS: 144 11:01:12 -73.076572 0.000000 BFGS: 145 11:01:12 -73.076572 0.000000 BFGS: 146 11:01:12 -73.076572 0.000000 BFGS: 147 11:01:12 -73.076572 0.000000 BFGS: 148 11:01:12 -73.076572 0.000000 BFGS: 149 11:01:12 -73.076572 0.000000 BFGS: 150 11:01:12 -73.076572 0.000000 BFGS: 151 11:01:12 -73.076572 0.000000 BFGS: 152 11:01:12 -73.076572 0.000000 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.