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_JangSeolLee_2019_CaZnMg__MO_708495328010_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 -65.962540 0.516030 BFGS: 1 15:43:42 -65.994305 0.504810 BFGS: 2 15:43:42 -66.077664 0.457254 BFGS: 3 15:43:42 -66.093958 0.446454 BFGS: 4 15:43:42 -66.142822 0.419224 BFGS: 5 15:43:42 -66.190688 0.394434 BFGS: 6 15:43:42 -66.237766 0.371082 BFGS: 7 15:43:43 -66.283228 0.348771 BFGS: 8 15:43:43 -66.326223 0.327301 BFGS: 9 15:43:43 -66.366137 0.310944 BFGS: 10 15:43:43 -66.402647 0.295542 BFGS: 11 15:43:43 -66.435694 0.279739 BFGS: 12 15:43:43 -66.465426 0.263635 BFGS: 13 15:43:43 -66.492131 0.247287 BFGS: 14 15:43:43 -66.516182 0.230728 BFGS: 15 15:43:43 -66.537988 0.213973 BFGS: 16 15:43:43 -66.557959 0.197031 BFGS: 17 15:43:43 -66.576484 0.192319 BFGS: 18 15:43:43 -66.593911 0.191238 BFGS: 19 15:43:43 -66.610535 0.187315 BFGS: 20 15:43:44 -66.626597 0.180429 BFGS: 21 15:43:44 -66.642280 0.171872 BFGS: 22 15:43:44 -66.657712 0.160999 BFGS: 23 15:43:44 -66.672971 0.146526 BFGS: 24 15:43:45 -66.688075 0.127765 BFGS: 25 15:43:45 -66.702972 0.104180 BFGS: 26 15:43:45 -66.717450 0.088191 BFGS: 27 15:43:45 -66.728618 0.074591 BFGS: 28 15:43:45 -66.733229 0.054781 BFGS: 29 15:43:46 -66.737661 0.048394 BFGS: 30 15:43:46 -66.738902 0.042033 BFGS: 31 15:43:46 -66.739843 0.033571 BFGS: 32 15:43:46 -66.741274 0.037734 BFGS: 33 15:43:46 -66.743831 0.048515 BFGS: 34 15:43:46 -66.746480 0.061195 BFGS: 35 15:43:46 -66.747889 0.055950 BFGS: 36 15:43:46 -66.748287 0.043049 BFGS: 37 15:43:46 -66.748478 0.030482 BFGS: 38 15:43:46 -66.748723 0.015290 BFGS: 39 15:43:47 -66.748939 0.013941 BFGS: 40 15:43:47 -66.749057 0.015631 BFGS: 41 15:43:47 -66.749112 0.016669 BFGS: 42 15:43:47 -66.749168 0.017200 BFGS: 43 15:43:47 -66.749251 0.017184 BFGS: 44 15:43:47 -66.749356 0.016292 BFGS: 45 15:43:47 -66.749459 0.014743 BFGS: 46 15:43:47 -66.749543 0.013407 BFGS: 47 15:43:47 -66.749609 0.012522 BFGS: 48 15:43:47 -66.749668 0.012381 BFGS: 49 15:43:47 -66.749724 0.012655 BFGS: 50 15:43:47 -66.749781 0.012980 BFGS: 51 15:43:47 -66.749836 0.012972 BFGS: 52 15:43:47 -66.749883 0.012455 BFGS: 53 15:43:47 -66.749927 0.011571 BFGS: 54 15:43:47 -66.749986 0.011462 BFGS: 55 15:43:47 -66.750086 0.011751 BFGS: 56 15:43:47 -66.750241 0.013728 BFGS: 57 15:43:47 -66.750405 0.013570 BFGS: 58 15:43:47 -66.750504 0.010290 BFGS: 59 15:43:47 -66.750551 0.008866 BFGS: 60 15:43:47 -66.750592 0.007581 BFGS: 61 15:43:47 -66.750658 0.007803 BFGS: 62 15:43:47 -66.750739 0.011343 BFGS: 63 15:43:48 -66.750812 0.014452 BFGS: 64 15:43:48 -66.750866 0.013193 BFGS: 65 15:43:48 -66.750917 0.009132 BFGS: 66 15:43:48 -66.750974 0.006303 BFGS: 67 15:43:48 -66.751016 0.007140 BFGS: 68 15:43:48 -66.751035 0.005862 BFGS: 69 15:43:49 -66.751044 0.004487 BFGS: 70 15:43:49 -66.751054 0.003452 BFGS: 71 15:43:49 -66.751066 0.002543 BFGS: 72 15:43:49 -66.751074 0.002192 BFGS: 73 15:43:49 -66.751077 0.001927 BFGS: 74 15:43:50 -66.751078 0.001301 BFGS: 75 15:43:50 -66.751078 0.001028 BFGS: 76 15:43:50 -66.751079 0.000931 BFGS: 77 15:43:50 -66.751080 0.000855 BFGS: 78 15:43:50 -66.751080 0.000789 BFGS: 79 15:43:50 -66.751080 0.000752 BFGS: 80 15:43:51 -66.751081 0.000736 BFGS: 81 15:43:51 -66.751081 0.000746 BFGS: 82 15:43:51 -66.751081 0.000764 BFGS: 83 15:43:51 -66.751081 0.000777 BFGS: 84 15:43:51 -66.751081 0.000784 BFGS: 85 15:43:52 -66.751081 0.000770 BFGS: 86 15:43:52 -66.751081 0.000728 BFGS: 87 15:43:52 -66.751082 0.000676 BFGS: 88 15:43:52 -66.751082 0.000625 BFGS: 89 15:43:52 -66.751082 0.000699 BFGS: 90 15:43:52 -66.751082 0.000776 BFGS: 91 15:43:52 -66.751083 0.000625 BFGS: 92 15:43:53 -66.751084 0.000612 BFGS: 93 15:43:53 -66.751084 0.000606 BFGS: 94 15:43:53 -66.751084 0.000565 BFGS: 95 15:43:53 -66.751084 0.000492 BFGS: 96 15:43:53 -66.751084 0.000496 BFGS: 97 15:43:53 -66.751085 0.000359 BFGS: 98 15:43:53 -66.751085 0.000175 BFGS: 99 15:43:53 -66.751085 0.000130 BFGS: 100 15:43:54 -66.751085 0.000100 BFGS: 101 15:43:54 -66.751085 0.000094 BFGS: 102 15:43:54 -66.751085 0.000077 BFGS: 103 15:43:54 -66.751085 0.000043 BFGS: 104 15:43:54 -66.751085 0.000027 BFGS: 105 15:43:54 -66.751085 0.000023 BFGS: 106 15:43:54 -66.751085 0.000024 BFGS: 107 15:43:54 -66.751085 0.000022 BFGS: 108 15:43:54 -66.751085 0.000017 BFGS: 109 15:43:54 -66.751085 0.000019 BFGS: 110 15:43:54 -66.751085 0.000018 BFGS: 111 15:43:54 -66.751085 0.000015 BFGS: 112 15:43:54 -66.751085 0.000012 BFGS: 113 15:43:54 -66.751085 0.000008 BFGS: 114 15:43:54 -66.751085 0.000008 BFGS: 115 15:43:54 -66.751085 0.000006 BFGS: 116 15:43:54 -66.751085 0.000006 BFGS: 117 15:43:54 -66.751085 0.000007 BFGS: 118 15:43:54 -66.751085 0.000006 BFGS: 119 15:43:54 -66.751085 0.000004 BFGS: 120 15:43:54 -66.751085 0.000002 BFGS: 121 15:43:54 -66.751085 0.000002 BFGS: 122 15:43:54 -66.751085 0.000002 BFGS: 123 15:43:55 -66.751085 0.000001 BFGS: 124 15:43:55 -66.751085 0.000001 BFGS: 125 15:43:55 -66.751085 0.000001 BFGS: 126 15:43:55 -66.751085 0.000001 BFGS: 127 15:43:55 -66.751085 0.000001 BFGS: 128 15:43:55 -66.751085 0.000001 BFGS: 129 15:43:55 -66.751085 0.000000 BFGS: 130 15:43:55 -66.751085 0.000000 BFGS: 131 15:43:55 -66.751085 0.000000 BFGS: 132 15:43:55 -66.751085 0.000000 BFGS: 133 15:43:55 -66.751085 0.000000 BFGS: 134 15:43:55 -66.751085 0.000000 BFGS: 135 15:43:55 -66.751085 0.000000 BFGS: 136 15:43:55 -66.751085 0.000000 BFGS: 137 15:43:55 -66.751085 0.000000 BFGS: 138 15:43:55 -66.751085 0.000000 BFGS: 139 15:43:55 -66.751085 0.000000 BFGS: 140 15:43:55 -66.751085 0.000000 BFGS: 141 15:43:55 -66.751085 0.000000 BFGS: 142 15:43:55 -66.751085 0.000000 BFGS: 143 15:43:55 -66.751085 0.000000 BFGS: 144 15:43:56 -66.751085 0.000000 BFGS: 145 15:43:56 -66.751085 0.000000 BFGS: 146 15:43:56 -66.751085 0.000000 BFGS: 147 15:43:56 -66.751085 0.000000 BFGS: 148 15:43:56 -66.751085 0.000000 BFGS: 149 15:43:56 -66.751085 0.000000 BFGS: 150 15:43:56 -66.751085 0.000000 BFGS: 151 15:43:56 -66.751085 0.000000 BFGS: 152 15:43:56 -66.751085 0.000000 BFGS: 153 15:43:56 -66.751085 0.000000 BFGS: 154 15:43:56 -66.751085 0.000000 BFGS: 155 15:43:56 -66.751085 0.000000 BFGS: 156 15:43:56 -66.751085 0.000000 BFGS: 157 15:43:56 -66.751085 0.000000 BFGS: 158 15:43:56 -66.751085 0.000000 BFGS: 159 15:43:56 -66.751085 0.000000 BFGS: 160 15:43:56 -66.751085 0.000000 BFGS: 161 15:43:56 -66.751085 0.000000 BFGS: 162 15:43:56 -66.751085 0.000000 BFGS: 163 15:43:56 -66.751085 0.000000 BFGS: 164 15:43:56 -66.751085 0.000000 BFGS: 165 15:43:56 -66.751085 0.000000 BFGS: 166 15:43:56 -66.751085 0.000000 BFGS: 167 15:43:57 -66.751085 0.000000 BFGS: 168 15:43:57 -66.751085 0.000000 BFGS: 169 15:43:57 -66.751085 0.000000 BFGS: 170 15:43:57 -66.751085 0.000000 BFGS: 171 15:43:57 -66.751085 0.000000 BFGS: 172 15:43:57 -66.751085 0.000000 BFGS: 173 15:43:57 -66.751085 0.000000 BFGS: 174 15:43:57 -66.751085 0.000000 BFGS: 175 15:43:57 -66.751085 0.000000 BFGS: 176 15:43:57 -66.751085 0.000000 BFGS: 177 15:43:57 -66.751085 0.000000 BFGS: 178 15:43:57 -66.751085 0.000000 BFGS: 179 15:43:57 -66.751085 0.000000 BFGS: 180 15:43:57 -66.751085 0.000000 BFGS: 181 15:43:57 -66.751085 0.000000 BFGS: 182 15:43:57 -66.751085 0.000000 BFGS: 183 15:43:57 -66.751085 0.000000 BFGS: 184 15:43:58 -66.751085 0.000000 BFGS: 185 15:43:58 -66.751085 0.000000 BFGS: 186 15:43:58 -66.751085 0.000000 BFGS: 187 15:43:58 -66.751085 0.000000 BFGS: 188 15:43:58 -66.751085 0.000000 BFGS: 189 15:43:58 -66.751085 0.000000 BFGS: 190 15:43:58 -66.751085 0.000000 BFGS: 191 15:43:58 -66.751085 0.000000 BFGS: 192 15:43:58 -66.751085 0.000000 BFGS: 193 15:43:58 -66.751085 0.000000 BFGS: 194 15:43:58 -66.751085 0.000000 BFGS: 195 15:43:58 -66.751085 0.000000 BFGS: 196 15:43:58 -66.751085 0.000000 BFGS: 197 15:43:58 -66.751085 0.000000 BFGS: 198 15:43:58 -66.751085 0.000000 BFGS: 199 15:43:58 -66.751085 0.000000 BFGS: 200 15:43:58 -66.751085 0.000000 BFGS: 201 15:43:58 -66.751085 0.000000 BFGS: 202 15:43:58 -66.751085 0.000000 BFGS: 203 15:43:58 -66.751085 0.000000 BFGS: 204 15:43:58 -66.751085 0.000000 BFGS: 205 15:43:59 -66.751085 0.000000 Minimization converged after 205 steps. Maximum force component: 9.606462275831009e-09 eV/Angstrom Maximum stress component: 2.5153084332781564e-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 2.82455206e-35 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 6.20520182e-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 3.00425763e-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, 2.2521019255762147e-33], [0.0, 1.0499046602978005e-31, 9.365342850603975]]) forces = [[ 6.12324663e-10 3.30448023e-41 2.94765720e-09] [-6.12324663e-10 3.30448023e-41 2.94765720e-09] [ 6.12324663e-10 3.30448023e-41 2.94765720e-09] [-6.12324663e-10 3.30448023e-41 2.94765720e-09] [-2.20633215e-10 4.35131579e-41 3.88145379e-09] [ 2.20633215e-10 4.35131579e-41 3.88145379e-09] [-2.20633215e-10 4.35131579e-41 3.88145379e-09] [ 2.20633215e-10 4.35131579e-41 3.88145379e-09] [-7.40377904e-10 -1.38954760e-42 -1.23950204e-10] [ 7.40377904e-10 -1.38954760e-42 -1.23950204e-10] [-7.40377904e-10 -1.38954760e-42 -1.23950204e-10] [ 7.40377904e-10 -1.38954760e-42 -1.23950204e-10] [ 1.17479134e-09 -1.07693543e-40 -9.60646228e-09] [-1.17479134e-09 -1.07693543e-40 -9.60646228e-09] [ 1.17479134e-09 -1.07693543e-40 -9.60646228e-09] [-1.17479134e-09 -1.07693543e-40 -9.60646228e-09] [-1.84554859e-09 -2.47704033e-42 -2.20956558e-10] [ 1.84554859e-09 -2.47704033e-42 -2.20956558e-10] [-1.84554859e-09 -2.47704033e-42 -2.20956558e-10] [ 1.84554859e-09 -2.47704033e-42 -2.20956558e-10] [-9.55604583e-10 3.83503537e-42 3.42092215e-10] [ 9.55604583e-10 3.83503537e-42 3.42092215e-10] [-9.55604583e-10 3.83503537e-42 3.42092215e-10] [ 9.55604583e-10 3.83503537e-42 3.42092215e-10] [ 0.00000000e+00 -1.93552584e-41 -1.72652468e-09] [ 0.00000000e+00 -1.93552584e-41 -1.72652468e-09] [ 0.00000000e+00 1.02214961e-41 9.11776273e-10] [ 0.00000000e+00 1.02214961e-41 9.11776273e-10] [-2.99845458e-09 2.31592621e-41 2.06584881e-09] [ 2.99845458e-09 2.31592621e-41 2.06584881e-09] [-2.99845458e-09 2.31592621e-41 2.06584881e-09] [ 2.99845458e-09 -1.30170770e-34 2.06584881e-09] [ 0.00000000e+00 -9.50056384e-10 9.90012913e-10] [ 0.00000000e+00 9.50056384e-10 9.90012913e-10] [ 0.00000000e+00 -9.50056384e-10 9.90012913e-10] [ 0.00000000e+00 9.50056384e-10 9.90012913e-10] [ 0.00000000e+00 -3.94735642e-11 -2.56860485e-09] [ 0.00000000e+00 3.94735642e-11 -2.56860485e-09] [ 0.00000000e+00 -3.94735642e-11 -2.56860485e-09] [ 0.00000000e+00 3.94735642e-11 -2.56860485e-09] [-1.20982706e-10 -3.26236702e-10 1.35014160e-09] [ 1.20982706e-10 3.26236702e-10 1.35014160e-09] [-1.20982706e-10 3.26236702e-10 1.35014160e-09] [ 1.20982706e-10 -3.26236702e-10 1.35014160e-09] [-1.20982706e-10 -3.26236702e-10 1.35014160e-09] [ 1.20982706e-10 3.26236702e-10 1.35014160e-09] [-1.20982706e-10 3.26236702e-10 1.35014160e-09] [ 1.20982706e-10 -3.26236702e-10 1.35014160e-09]] stress = [ 1.27597990e-12 2.26948045e-11 -2.51530843e-11 -1.10035910e-42 0.00000000e+00 0.00000000e+00] energy per atom = -1.3906475974185204 =============================================== 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.