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_JangKimLee_2018_ZnMg__MO_474962707676_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 14:42:38 -65.962540 0.516030 BFGS: 1 14:42:38 -65.994305 0.504810 BFGS: 2 14:42:38 -66.077664 0.457254 BFGS: 3 14:42:39 -66.093958 0.446454 BFGS: 4 14:42:39 -66.142822 0.419224 BFGS: 5 14:42:39 -66.190688 0.394434 BFGS: 6 14:42:39 -66.237766 0.371082 BFGS: 7 14:42:39 -66.283228 0.348771 BFGS: 8 14:42:39 -66.326223 0.327301 BFGS: 9 14:42:39 -66.366137 0.310944 BFGS: 10 14:42:39 -66.402647 0.295542 BFGS: 11 14:42:39 -66.435694 0.279739 BFGS: 12 14:42:40 -66.465426 0.263635 BFGS: 13 14:42:40 -66.492131 0.247287 BFGS: 14 14:42:40 -66.516182 0.230728 BFGS: 15 14:42:40 -66.537988 0.213973 BFGS: 16 14:42:40 -66.557959 0.197031 BFGS: 17 14:42:40 -66.576484 0.192319 BFGS: 18 14:42:40 -66.593911 0.191238 BFGS: 19 14:42:40 -66.610535 0.187315 BFGS: 20 14:42:40 -66.626597 0.180429 BFGS: 21 14:42:40 -66.642280 0.171872 BFGS: 22 14:42:40 -66.657712 0.160999 BFGS: 23 14:42:40 -66.672971 0.146526 BFGS: 24 14:42:41 -66.688075 0.127765 BFGS: 25 14:42:41 -66.702972 0.104180 BFGS: 26 14:42:41 -66.717450 0.088191 BFGS: 27 14:42:41 -66.728618 0.074591 BFGS: 28 14:42:41 -66.733229 0.054781 BFGS: 29 14:42:41 -66.737661 0.048394 BFGS: 30 14:42:41 -66.738902 0.042033 BFGS: 31 14:42:41 -66.739843 0.033571 BFGS: 32 14:42:41 -66.741274 0.037734 BFGS: 33 14:42:41 -66.743831 0.048515 BFGS: 34 14:42:41 -66.746480 0.061195 BFGS: 35 14:42:41 -66.747889 0.055950 BFGS: 36 14:42:41 -66.748287 0.043049 BFGS: 37 14:42:42 -66.748478 0.030482 BFGS: 38 14:42:42 -66.748723 0.015290 BFGS: 39 14:42:42 -66.748939 0.013941 BFGS: 40 14:42:42 -66.749057 0.015631 BFGS: 41 14:42:42 -66.749112 0.016669 BFGS: 42 14:42:42 -66.749168 0.017200 BFGS: 43 14:42:42 -66.749251 0.017184 BFGS: 44 14:42:42 -66.749356 0.016292 BFGS: 45 14:42:42 -66.749459 0.014743 BFGS: 46 14:42:42 -66.749543 0.013407 BFGS: 47 14:42:42 -66.749609 0.012522 BFGS: 48 14:42:42 -66.749668 0.012381 BFGS: 49 14:42:42 -66.749724 0.012655 BFGS: 50 14:42:42 -66.749781 0.012980 BFGS: 51 14:42:42 -66.749836 0.012972 BFGS: 52 14:42:43 -66.749883 0.012455 BFGS: 53 14:42:43 -66.749927 0.011571 BFGS: 54 14:42:43 -66.749986 0.011462 BFGS: 55 14:42:43 -66.750086 0.011751 BFGS: 56 14:42:43 -66.750241 0.013728 BFGS: 57 14:42:43 -66.750405 0.013570 BFGS: 58 14:42:43 -66.750504 0.010290 BFGS: 59 14:42:43 -66.750551 0.008866 BFGS: 60 14:42:43 -66.750592 0.007581 BFGS: 61 14:42:43 -66.750658 0.007803 BFGS: 62 14:42:43 -66.750739 0.011343 BFGS: 63 14:42:44 -66.750812 0.014452 BFGS: 64 14:42:44 -66.750866 0.013193 BFGS: 65 14:42:44 -66.750917 0.009132 BFGS: 66 14:42:44 -66.750974 0.006303 BFGS: 67 14:42:44 -66.751016 0.007140 BFGS: 68 14:42:44 -66.751035 0.005862 BFGS: 69 14:42:44 -66.751044 0.004487 BFGS: 70 14:42:44 -66.751054 0.003452 BFGS: 71 14:42:44 -66.751066 0.002543 BFGS: 72 14:42:44 -66.751074 0.002192 BFGS: 73 14:42:44 -66.751077 0.001927 BFGS: 74 14:42:44 -66.751078 0.001301 BFGS: 75 14:42:44 -66.751078 0.001028 BFGS: 76 14:42:44 -66.751079 0.000931 BFGS: 77 14:42:44 -66.751080 0.000855 BFGS: 78 14:42:45 -66.751080 0.000789 BFGS: 79 14:42:45 -66.751080 0.000752 BFGS: 80 14:42:45 -66.751081 0.000736 BFGS: 81 14:42:45 -66.751081 0.000746 BFGS: 82 14:42:45 -66.751081 0.000764 BFGS: 83 14:42:45 -66.751081 0.000777 BFGS: 84 14:42:45 -66.751081 0.000784 BFGS: 85 14:42:45 -66.751081 0.000770 BFGS: 86 14:42:45 -66.751081 0.000728 BFGS: 87 14:42:45 -66.751082 0.000676 BFGS: 88 14:42:45 -66.751082 0.000625 BFGS: 89 14:42:45 -66.751082 0.000699 BFGS: 90 14:42:45 -66.751082 0.000776 BFGS: 91 14:42:45 -66.751083 0.000625 BFGS: 92 14:42:45 -66.751084 0.000612 BFGS: 93 14:42:46 -66.751084 0.000606 BFGS: 94 14:42:46 -66.751084 0.000565 BFGS: 95 14:42:46 -66.751084 0.000492 BFGS: 96 14:42:46 -66.751084 0.000496 BFGS: 97 14:42:46 -66.751085 0.000359 BFGS: 98 14:42:46 -66.751085 0.000175 BFGS: 99 14:42:46 -66.751085 0.000130 BFGS: 100 14:42:46 -66.751085 0.000100 BFGS: 101 14:42:46 -66.751085 0.000094 BFGS: 102 14:42:46 -66.751085 0.000077 BFGS: 103 14:42:46 -66.751085 0.000043 BFGS: 104 14:42:46 -66.751085 0.000027 BFGS: 105 14:42:46 -66.751085 0.000023 BFGS: 106 14:42:46 -66.751085 0.000024 BFGS: 107 14:42:47 -66.751085 0.000022 BFGS: 108 14:42:47 -66.751085 0.000017 BFGS: 109 14:42:47 -66.751085 0.000019 BFGS: 110 14:42:47 -66.751085 0.000018 BFGS: 111 14:42:47 -66.751085 0.000015 BFGS: 112 14:42:47 -66.751085 0.000012 BFGS: 113 14:42:47 -66.751085 0.000008 BFGS: 114 14:42:47 -66.751085 0.000008 BFGS: 115 14:42:47 -66.751085 0.000006 BFGS: 116 14:42:47 -66.751085 0.000006 BFGS: 117 14:42:47 -66.751085 0.000007 BFGS: 118 14:42:47 -66.751085 0.000006 BFGS: 119 14:42:47 -66.751085 0.000004 BFGS: 120 14:42:47 -66.751085 0.000002 BFGS: 121 14:42:47 -66.751085 0.000002 BFGS: 122 14:42:47 -66.751085 0.000002 BFGS: 123 14:42:47 -66.751085 0.000001 BFGS: 124 14:42:47 -66.751085 0.000001 BFGS: 125 14:42:48 -66.751085 0.000001 BFGS: 126 14:42:48 -66.751085 0.000001 BFGS: 127 14:42:48 -66.751085 0.000001 BFGS: 128 14:42:48 -66.751085 0.000001 BFGS: 129 14:42:48 -66.751085 0.000000 BFGS: 130 14:42:48 -66.751085 0.000000 BFGS: 131 14:42:48 -66.751085 0.000000 BFGS: 132 14:42:48 -66.751085 0.000000 BFGS: 133 14:42:48 -66.751085 0.000000 BFGS: 134 14:42:48 -66.751085 0.000000 BFGS: 135 14:42:48 -66.751085 0.000000 BFGS: 136 14:42:48 -66.751085 0.000000 BFGS: 137 14:42:48 -66.751085 0.000000 BFGS: 138 14:42:48 -66.751085 0.000000 BFGS: 139 14:42:48 -66.751085 0.000000 BFGS: 140 14:42:48 -66.751085 0.000000 BFGS: 141 14:42:48 -66.751085 0.000000 BFGS: 142 14:42:48 -66.751085 0.000000 BFGS: 143 14:42:48 -66.751085 0.000000 BFGS: 144 14:42:48 -66.751085 0.000000 BFGS: 145 14:42:49 -66.751085 0.000000 BFGS: 146 14:42:49 -66.751085 0.000000 BFGS: 147 14:42:49 -66.751085 0.000000 BFGS: 148 14:42:49 -66.751085 0.000000 BFGS: 149 14:42:49 -66.751085 0.000000 BFGS: 150 14:42:49 -66.751085 0.000000 BFGS: 151 14:42:49 -66.751085 0.000000 BFGS: 152 14:42:49 -66.751085 0.000000 BFGS: 153 14:42:49 -66.751085 0.000000 BFGS: 154 14:42:49 -66.751085 0.000000 BFGS: 155 14:42:49 -66.751085 0.000000 BFGS: 156 14:42:49 -66.751085 0.000000 BFGS: 157 14:42:49 -66.751085 0.000000 BFGS: 158 14:42:49 -66.751085 0.000000 BFGS: 159 14:42:49 -66.751085 0.000000 BFGS: 160 14:42:49 -66.751085 0.000000 BFGS: 161 14:42:49 -66.751085 0.000000 BFGS: 162 14:42:49 -66.751085 0.000000 BFGS: 163 14:42:50 -66.751085 0.000000 BFGS: 164 14:42:50 -66.751085 0.000000 BFGS: 165 14:42:50 -66.751085 0.000000 BFGS: 166 14:42:50 -66.751085 0.000000 BFGS: 167 14:42:50 -66.751085 0.000000 BFGS: 168 14:42:50 -66.751085 0.000000 BFGS: 169 14:42:50 -66.751085 0.000000 BFGS: 170 14:42:50 -66.751085 0.000000 BFGS: 171 14:42:50 -66.751085 0.000000 BFGS: 172 14:42:50 -66.751085 0.000000 BFGS: 173 14:42:50 -66.751085 0.000000 BFGS: 174 14:42:50 -66.751085 0.000000 BFGS: 175 14:42:50 -66.751085 0.000000 BFGS: 176 14:42:50 -66.751085 0.000000 BFGS: 177 14:42:50 -66.751085 0.000000 BFGS: 178 14:42:50 -66.751085 0.000000 BFGS: 179 14:42:50 -66.751085 0.000000 BFGS: 180 14:42:50 -66.751085 0.000000 BFGS: 181 14:42:50 -66.751085 0.000000 BFGS: 182 14:42:50 -66.751085 0.000000 BFGS: 183 14:42:51 -66.751085 0.000000 BFGS: 184 14:42:51 -66.751085 0.000000 BFGS: 185 14:42:51 -66.751085 0.000000 BFGS: 186 14:42:51 -66.751085 0.000000 BFGS: 187 14:42:51 -66.751085 0.000000 BFGS: 188 14:42:51 -66.751085 0.000000 BFGS: 189 14:42:51 -66.751085 0.000000 BFGS: 190 14:42:51 -66.751085 0.000000 BFGS: 191 14:42:51 -66.751085 0.000000 BFGS: 192 14:42:51 -66.751085 0.000000 BFGS: 193 14:42:51 -66.751085 0.000000 BFGS: 194 14:42:51 -66.751085 0.000000 BFGS: 195 14:42:51 -66.751085 0.000000 BFGS: 196 14:42:51 -66.751085 0.000000 BFGS: 197 14:42:51 -66.751085 0.000000 BFGS: 198 14:42:51 -66.751085 0.000000 BFGS: 199 14:42:51 -66.751085 0.000000 BFGS: 200 14:42:51 -66.751085 0.000000 BFGS: 201 14:42:51 -66.751085 0.000000 BFGS: 202 14:42:51 -66.751085 0.000000 BFGS: 203 14:42:51 -66.751085 0.000000 BFGS: 204 14:42:52 -66.751085 0.000000 BFGS: 205 14:42:52 -66.751085 0.000000 Minimization converged after 205 steps. Maximum force component: 9.6064620425107e-09 eV/Angstrom Maximum stress component: 2.5153069960779293e-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 = [[4.09792805e-01 0.00000000e+00 3.33333333e-01] [5.90207195e-01 0.00000000e+00 3.33333333e-01] [9.09792805e-01 5.00000000e-01 8.33333333e-01] [9.02071954e-02 5.00000000e-01 8.33333333e-01] [9.09792805e-01 0.00000000e+00 3.33333333e-01] [9.02071953e-02 0.00000000e+00 3.33333333e-01] [4.09792805e-01 5.00000000e-01 8.33333333e-01] [5.90207195e-01 5.00000000e-01 8.33333333e-01] [6.59792805e-01 0.00000000e+00 6.66666666e-01] [3.40207195e-01 0.00000000e+00 6.66666666e-01] [1.59792805e-01 5.00000000e-01 1.66666666e-01] [8.40207195e-01 5.00000000e-01 1.66666666e-01] [1.59792805e-01 0.00000000e+00 6.66666667e-01] [8.40207195e-01 0.00000000e+00 6.66666667e-01] [6.59792805e-01 5.00000000e-01 1.66666667e-01] [3.40207195e-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 6.20584362e-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 8.29244129e-01] [5.00000000e-01 5.00000000e-01 3.29244129e-01] [1.00000000e+00 5.00000000e-01 3.29244129e-01] [5.00000000e-01 0.00000000e+00 8.29244129e-01] [7.50000000e-01 0.00000000e+00 1.70755871e-01] [2.50000000e-01 3.00297239e-33 1.70755871e-01] [2.50000000e-01 5.00000000e-01 6.70755871e-01] [7.50000000e-01 5.00000000e-01 6.70755871e-01] [1.00000000e+00 2.56133807e-01 8.53779353e-02] [1.00000000e+00 7.43866193e-01 8.53779353e-02] [5.00000000e-01 7.56133807e-01 5.85377935e-01] [5.00000000e-01 2.43866193e-01 5.85377935e-01] [1.00000000e+00 7.56133807e-01 5.85377935e-01] [1.00000000e+00 2.43866193e-01 5.85377935e-01] [5.00000000e-01 2.56133807e-01 8.53779355e-02] [5.00000000e-01 7.43866193e-01 8.53779355e-02] [2.50000000e-01 7.43866193e-01 9.14622064e-01] [7.50000000e-01 2.56133807e-01 9.14622064e-01] [2.50000000e-01 2.56133807e-01 9.14622064e-01] [7.50000000e-01 7.43866193e-01 9.14622064e-01] [7.50000000e-01 2.43866193e-01 4.14622064e-01] [2.50000000e-01 7.56133807e-01 4.14622064e-01] [7.50000000e-01 7.56133807e-01 4.14622064e-01] [2.50000000e-01 2.43866193e-01 4.14622064e-01]] cellpar = Cell([[18.305747353999006, 0.0, 0.0], [0.0, 5.407083215874913, 2.25210192557644e-33], [0.0, 1.0499046602978046e-31, 9.365342850603975]]) forces = [[ 6.12324432e-10 3.30447793e-41 2.94765515e-09] [-6.12324432e-10 3.30447793e-41 2.94765515e-09] [ 6.12324432e-10 3.30447793e-41 2.94765515e-09] [-6.12324432e-10 3.30447793e-41 2.94765515e-09] [-2.20634016e-10 4.35131828e-41 3.88145601e-09] [ 2.20634016e-10 4.35131828e-41 3.88145601e-09] [-2.20634016e-10 4.35131828e-41 3.88145601e-09] [ 2.20634016e-10 4.35131828e-41 3.88145601e-09] [-7.40376671e-10 -1.38951280e-42 -1.23947100e-10] [ 7.40376671e-10 -1.38951280e-42 -1.23947100e-10] [-7.40376671e-10 -1.38951280e-42 -1.23947100e-10] [ 7.40376671e-10 -1.38951280e-42 -1.23947100e-10] [ 1.17479141e-09 -1.07693540e-40 -9.60646204e-09] [-1.17479141e-09 -1.07693540e-40 -9.60646204e-09] [ 1.17479141e-09 -1.07693540e-40 -9.60646204e-09] [-1.17479141e-09 -1.07693540e-40 -9.60646204e-09] [-1.84555376e-09 -2.47704442e-42 -2.20956922e-10] [ 1.84555376e-09 -2.47704442e-42 -2.20956922e-10] [-1.84555376e-09 -2.47704442e-42 -2.20956922e-10] [ 1.84555376e-09 -2.47704442e-42 -2.20956922e-10] [-9.55605550e-10 3.83502473e-42 3.42091266e-10] [ 9.55605550e-10 -6.24819808e-33 3.42091266e-10] [-9.55605550e-10 3.83502473e-42 3.42091266e-10] [ 9.55605550e-10 3.83502473e-42 3.42091266e-10] [ 0.00000000e+00 -1.93553167e-41 -1.72652989e-09] [ 0.00000000e+00 -1.93553167e-41 -1.72652989e-09] [ 0.00000000e+00 1.02214747e-41 9.11774357e-10] [ 0.00000000e+00 1.02214747e-41 9.11774357e-10] [-2.99845216e-09 2.31592693e-41 2.06584945e-09] [ 2.99845216e-09 2.31592693e-41 2.06584945e-09] [-2.99845216e-09 2.31592693e-41 2.06584945e-09] [ 2.99845216e-09 2.31592693e-41 2.06584945e-09] [ 0.00000000e+00 -9.50051603e-10 9.90016449e-10] [ 0.00000000e+00 9.50051603e-10 9.90016449e-10] [ 0.00000000e+00 -9.50051603e-10 9.90016449e-10] [ 0.00000000e+00 9.50051603e-10 9.90016449e-10] [ 0.00000000e+00 -3.94726682e-11 -2.56860497e-09] [ 0.00000000e+00 3.94726682e-11 -2.56860497e-09] [ 0.00000000e+00 -3.94726682e-11 -2.56860497e-09] [ 0.00000000e+00 3.94726682e-11 -2.56860497e-09] [-1.20981891e-10 -3.26237713e-10 1.35014023e-09] [ 1.20981891e-10 3.26237713e-10 1.35014023e-09] [-1.20981891e-10 3.26237713e-10 1.35014023e-09] [ 1.20981891e-10 -3.26237713e-10 1.35014023e-09] [-1.20981891e-10 -3.26237713e-10 1.35014023e-09] [ 1.20981891e-10 3.26237713e-10 1.35014023e-09] [-1.20981891e-10 3.26237713e-10 1.35014023e-09] [ 1.20981891e-10 -3.26237713e-10 1.35014023e-09]] stress = [ 1.27595115e-12 2.26948078e-11 -2.51530700e-11 -1.10035866e-42 0.00000000e+00 0.00000000e+00] energy per atom = -1.3906475974185195 =============================================== 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.