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 15:43:42 -71.406406 1.044314 BFGS: 1 15:43:42 -71.547100 1.015859 BFGS: 2 15:43:42 -71.789827 0.926713 BFGS: 3 15:43:42 -71.871389 0.852090 BFGS: 4 15:43:42 -71.911262 0.810235 BFGS: 5 15:43:42 -71.959996 0.767610 BFGS: 6 15:43:42 -71.998466 0.738358 BFGS: 7 15:43:42 -72.030311 0.717319 BFGS: 8 15:43:42 -72.059988 0.700486 BFGS: 9 15:43:42 -72.089637 0.685800 BFGS: 10 15:43:42 -72.119871 0.672298 BFGS: 11 15:43:42 -72.150731 0.659488 BFGS: 12 15:43:42 -72.182083 0.647092 BFGS: 13 15:43:42 -72.213750 0.634935 BFGS: 14 15:43:42 -72.245555 0.622900 BFGS: 15 15:43:43 -72.277338 0.610908 BFGS: 16 15:43:43 -72.308959 0.598901 BFGS: 17 15:43:43 -72.340301 0.586838 BFGS: 18 15:43:43 -72.371266 0.574691 BFGS: 19 15:43:43 -72.401774 0.562439 BFGS: 20 15:43:43 -72.431762 0.550067 BFGS: 21 15:43:43 -72.461179 0.537567 BFGS: 22 15:43:43 -72.489985 0.524932 BFGS: 23 15:43:43 -72.518152 0.512160 BFGS: 24 15:43:43 -72.545654 0.499249 BFGS: 25 15:43:43 -72.572476 0.486199 BFGS: 26 15:43:43 -72.598604 0.473012 BFGS: 27 15:43:43 -72.624028 0.459689 BFGS: 28 15:43:43 -72.648742 0.446234 BFGS: 29 15:43:43 -72.672741 0.432650 BFGS: 30 15:43:43 -72.696021 0.418940 BFGS: 31 15:43:43 -72.718580 0.405109 BFGS: 32 15:43:44 -72.740417 0.391159 BFGS: 33 15:43:44 -72.761531 0.377096 BFGS: 34 15:43:44 -72.781923 0.362923 BFGS: 35 15:43:44 -72.801591 0.348646 BFGS: 36 15:43:44 -72.820538 0.334272 BFGS: 37 15:43:44 -72.838762 0.319804 BFGS: 38 15:43:44 -72.856267 0.305249 BFGS: 39 15:43:44 -72.873051 0.290613 BFGS: 40 15:43:44 -72.889118 0.275901 BFGS: 41 15:43:45 -72.904468 0.261119 BFGS: 42 15:43:45 -72.919104 0.246273 BFGS: 43 15:43:45 -72.933030 0.231369 BFGS: 44 15:43:45 -72.946247 0.216413 BFGS: 45 15:43:45 -72.958759 0.201411 BFGS: 46 15:43:46 -72.970572 0.186370 BFGS: 47 15:43:46 -72.981689 0.171297 BFGS: 48 15:43:46 -72.992116 0.156198 BFGS: 49 15:43:46 -73.001860 0.141081 BFGS: 50 15:43:46 -73.010926 0.125952 BFGS: 51 15:43:47 -73.019324 0.110819 BFGS: 52 15:43:47 -73.027062 0.095691 BFGS: 53 15:43:47 -73.034149 0.085219 BFGS: 54 15:43:47 -73.040598 0.081208 BFGS: 55 15:43:47 -73.046422 0.077037 BFGS: 56 15:43:47 -73.051637 0.072802 BFGS: 57 15:43:47 -73.056264 0.071634 BFGS: 58 15:43:48 -73.060333 0.069301 BFGS: 59 15:43:48 -73.063889 0.065269 BFGS: 60 15:43:48 -73.067025 0.059532 BFGS: 61 15:43:48 -73.069760 0.050206 BFGS: 62 15:43:48 -73.071777 0.039401 BFGS: 63 15:43:48 -73.074599 0.019423 BFGS: 64 15:43:48 -73.075512 0.014450 BFGS: 65 15:43:48 -73.075702 0.014195 BFGS: 66 15:43:49 -73.075750 0.014199 BFGS: 67 15:43:49 -73.075852 0.014049 BFGS: 68 15:43:49 -73.075973 0.013584 BFGS: 69 15:43:49 -73.076077 0.013010 BFGS: 70 15:43:49 -73.076122 0.012448 BFGS: 71 15:43:49 -73.076143 0.012035 BFGS: 72 15:43:49 -73.076168 0.011518 BFGS: 73 15:43:49 -73.076202 0.010723 BFGS: 74 15:43:49 -73.076239 0.009812 BFGS: 75 15:43:49 -73.076271 0.009027 BFGS: 76 15:43:49 -73.076302 0.008332 BFGS: 77 15:43:49 -73.076341 0.007420 BFGS: 78 15:43:49 -73.076390 0.007837 BFGS: 79 15:43:49 -73.076438 0.008546 BFGS: 80 15:43:49 -73.076473 0.008381 BFGS: 81 15:43:49 -73.076501 0.007357 BFGS: 82 15:43:49 -73.076528 0.006321 BFGS: 83 15:43:49 -73.076550 0.005664 BFGS: 84 15:43:49 -73.076561 0.004229 BFGS: 85 15:43:49 -73.076565 0.002748 BFGS: 86 15:43:50 -73.076568 0.002134 BFGS: 87 15:43:50 -73.076570 0.001788 BFGS: 88 15:43:50 -73.076571 0.001070 BFGS: 89 15:43:50 -73.076572 0.001091 BFGS: 90 15:43:50 -73.076572 0.000907 BFGS: 91 15:43:50 -73.076572 0.000540 BFGS: 92 15:43:50 -73.076572 0.000286 BFGS: 93 15:43:50 -73.076572 0.000208 BFGS: 94 15:43:50 -73.076572 0.000152 BFGS: 95 15:43:50 -73.076572 0.000113 BFGS: 96 15:43:50 -73.076572 0.000095 BFGS: 97 15:43:50 -73.076572 0.000073 BFGS: 98 15:43:50 -73.076572 0.000044 BFGS: 99 15:43:50 -73.076572 0.000025 BFGS: 100 15:43:50 -73.076572 0.000019 BFGS: 101 15:43:50 -73.076572 0.000026 BFGS: 102 15:43:50 -73.076572 0.000022 BFGS: 103 15:43:50 -73.076572 0.000012 BFGS: 104 15:43:50 -73.076572 0.000011 BFGS: 105 15:43:50 -73.076572 0.000011 BFGS: 106 15:43:50 -73.076572 0.000011 BFGS: 107 15:43:51 -73.076572 0.000010 BFGS: 108 15:43:51 -73.076572 0.000010 BFGS: 109 15:43:51 -73.076572 0.000010 BFGS: 110 15:43:51 -73.076572 0.000009 BFGS: 111 15:43:51 -73.076572 0.000008 BFGS: 112 15:43:51 -73.076572 0.000008 BFGS: 113 15:43:51 -73.076572 0.000007 BFGS: 114 15:43:51 -73.076572 0.000007 BFGS: 115 15:43:51 -73.076572 0.000010 BFGS: 116 15:43:51 -73.076572 0.000010 BFGS: 117 15:43:51 -73.076572 0.000007 BFGS: 118 15:43:51 -73.076572 0.000005 BFGS: 119 15:43:51 -73.076572 0.000004 BFGS: 120 15:43:51 -73.076572 0.000004 BFGS: 121 15:43:51 -73.076572 0.000003 BFGS: 122 15:43:51 -73.076572 0.000002 BFGS: 123 15:43:51 -73.076572 0.000002 BFGS: 124 15:43:51 -73.076572 0.000002 BFGS: 125 15:43:51 -73.076572 0.000001 BFGS: 126 15:43:51 -73.076572 0.000001 BFGS: 127 15:43:52 -73.076572 0.000000 BFGS: 128 15:43:52 -73.076572 0.000000 BFGS: 129 15:43:52 -73.076572 0.000000 BFGS: 130 15:43:52 -73.076572 0.000000 BFGS: 131 15:43:52 -73.076572 0.000000 BFGS: 132 15:43:52 -73.076572 0.000000 BFGS: 133 15:43:52 -73.076572 0.000000 BFGS: 134 15:43:52 -73.076572 0.000000 BFGS: 135 15:43:52 -73.076572 0.000000 BFGS: 136 15:43:52 -73.076572 0.000000 BFGS: 137 15:43:52 -73.076572 0.000000 BFGS: 138 15:43:52 -73.076572 0.000000 BFGS: 139 15:43:52 -73.076572 0.000000 BFGS: 140 15:43:52 -73.076572 0.000000 BFGS: 141 15:43:52 -73.076572 0.000000 BFGS: 142 15:43:52 -73.076572 0.000000 BFGS: 143 15:43:52 -73.076572 0.000000 BFGS: 144 15:43:52 -73.076572 0.000000 BFGS: 145 15:43:52 -73.076572 0.000000 BFGS: 146 15:43:52 -73.076572 0.000000 BFGS: 147 15:43:53 -73.076572 0.000000 BFGS: 148 15:43:53 -73.076572 0.000000 BFGS: 149 15:43:53 -73.076572 0.000000 BFGS: 150 15:43:53 -73.076572 0.000000 BFGS: 151 15:43:53 -73.076572 0.000000 BFGS: 152 15:43:53 -73.076572 0.000000 Minimization converged after 152 steps. Maximum force component: 7.3124921502135815e-09 eV/Angstrom Maximum stress component: 3.289053669337454e-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 8.78792427e-36 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 6.20631553e-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 3.00488139e-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, 6.7871557408230415e-34], [0.0, 1.009331528147888e-31, 9.243837781466231]]) forces = [[-1.85382291e-09 -6.05100306e-41 -5.54173620e-09] [ 1.85382291e-09 -6.05100306e-41 -5.54173620e-09] [-1.85382291e-09 -6.05100306e-41 -5.54173620e-09] [ 1.85382291e-09 -6.05100306e-41 -5.54173620e-09] [-5.45057548e-09 -2.39308030e-41 -2.19167295e-09] [ 5.45057548e-09 -2.39308030e-41 -2.19167295e-09] [-5.45057548e-09 -2.39308030e-41 -2.19167295e-09] [ 5.45057548e-09 -2.39308030e-41 -2.19167295e-09] [ 6.17191308e-09 7.98448550e-41 7.31249215e-09] [-6.17191308e-09 7.98448550e-41 7.31249215e-09] [ 6.17191308e-09 7.98448550e-41 7.31249215e-09] [-6.17191308e-09 7.98448550e-41 7.31249215e-09] [ 5.32215333e-09 -2.21003808e-41 -2.02403600e-09] [-5.32215333e-09 -4.11142306e-33 -2.02403600e-09] [ 5.32215333e-09 -2.21003808e-41 -2.02403600e-09] [-5.32215333e-09 -2.21003808e-41 -2.02403600e-09] [ 5.95785927e-09 7.75838805e-42 7.10542360e-10] [-5.95785927e-09 7.75838805e-42 7.10542360e-10] [ 5.95785927e-09 7.75838805e-42 7.10542360e-10] [-5.95785927e-09 7.75838805e-42 7.10542360e-10] [ 3.38213609e-09 3.08275856e-42 2.82330624e-10] [-3.38213609e-09 3.08275856e-42 2.82330624e-10] [ 3.38213609e-09 3.08275856e-42 2.82330624e-10] [-3.38213609e-09 3.08275856e-42 2.82330624e-10] [ 0.00000000e+00 7.89689805e-42 7.23227627e-10] [ 0.00000000e+00 7.89689805e-42 7.23227627e-10] [ 0.00000000e+00 3.21195233e-41 2.94162676e-09] [ 0.00000000e+00 3.21195233e-41 2.94162676e-09] [ 1.72289774e-10 -5.06390827e-41 -4.63771766e-09] [-1.72289774e-10 -5.06390827e-41 -4.63771766e-09] [ 1.72289774e-10 -5.06390827e-41 -4.63771766e-09] [-1.72289774e-10 -5.06390827e-41 -4.63771766e-09] [ 0.00000000e+00 -5.59277900e-10 -7.95644247e-10] [ 0.00000000e+00 5.59277900e-10 -7.95644247e-10] [ 0.00000000e+00 -5.59277900e-10 -7.95644247e-10] [ 0.00000000e+00 5.59277900e-10 -7.95644247e-10] [ 0.00000000e+00 -7.18902376e-10 2.80364312e-09] [ 0.00000000e+00 7.18902376e-10 2.80364312e-09] [ 0.00000000e+00 -7.18902376e-10 2.80364312e-09] [ 0.00000000e+00 7.18902376e-10 2.80364312e-09] [ 4.09887330e-11 1.78786011e-09 1.12468594e-09] [-4.09887330e-11 -1.78786011e-09 1.12468594e-09] [ 4.09887330e-11 -1.78786011e-09 1.12468594e-09] [-4.09887330e-11 1.78786011e-09 1.12468594e-09] [ 4.09887330e-11 1.78786011e-09 1.12468594e-09] [-4.09887330e-11 -1.78786011e-09 1.12468594e-09] [ 4.09887330e-11 -1.78786011e-09 1.12468594e-09] [-4.09887330e-11 1.78786011e-09 1.12468594e-09]] stress = [-3.28905367e-11 -6.29298087e-12 -2.30634840e-11 -6.86775365e-43 0.00000000e+00 0.00000000e+00] energy per atom = -1.522428593294226 =============================================== 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.