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 16:21:13 -65.962540 0.5160 BFGS: 1 16:21:13 -65.994305 0.5048 BFGS: 2 16:21:13 -66.077664 0.4573 BFGS: 3 16:21:13 -66.093958 0.4465 BFGS: 4 16:21:13 -66.142822 0.4192 BFGS: 5 16:21:13 -66.190688 0.3944 BFGS: 6 16:21:14 -66.237766 0.3711 BFGS: 7 16:21:14 -66.283228 0.3488 BFGS: 8 16:21:14 -66.326223 0.3273 BFGS: 9 16:21:14 -66.366137 0.3109 BFGS: 10 16:21:14 -66.402647 0.2955 BFGS: 11 16:21:14 -66.435694 0.2797 BFGS: 12 16:21:14 -66.465426 0.2636 BFGS: 13 16:21:15 -66.492131 0.2473 BFGS: 14 16:21:15 -66.516182 0.2307 BFGS: 15 16:21:15 -66.537988 0.2140 BFGS: 16 16:21:15 -66.557959 0.1970 BFGS: 17 16:21:15 -66.576484 0.1923 BFGS: 18 16:21:15 -66.593911 0.1912 BFGS: 19 16:21:15 -66.610535 0.1873 BFGS: 20 16:21:15 -66.626597 0.1804 BFGS: 21 16:21:16 -66.642280 0.1719 BFGS: 22 16:21:16 -66.657712 0.1610 BFGS: 23 16:21:16 -66.672971 0.1465 BFGS: 24 16:21:16 -66.688075 0.1278 BFGS: 25 16:21:16 -66.702972 0.1042 BFGS: 26 16:21:16 -66.717450 0.0882 BFGS: 27 16:21:17 -66.728618 0.0746 BFGS: 28 16:21:17 -66.733229 0.0548 BFGS: 29 16:21:17 -66.737661 0.0484 BFGS: 30 16:21:17 -66.738902 0.0420 BFGS: 31 16:21:17 -66.739843 0.0336 BFGS: 32 16:21:17 -66.741274 0.0377 BFGS: 33 16:21:18 -66.743831 0.0485 BFGS: 34 16:21:18 -66.746480 0.0612 BFGS: 35 16:21:18 -66.747889 0.0559 BFGS: 36 16:21:18 -66.748287 0.0430 BFGS: 37 16:21:18 -66.748478 0.0305 BFGS: 38 16:21:18 -66.748723 0.0153 BFGS: 39 16:21:19 -66.748939 0.0139 BFGS: 40 16:21:19 -66.749057 0.0156 BFGS: 41 16:21:19 -66.749112 0.0167 BFGS: 42 16:21:19 -66.749168 0.0172 BFGS: 43 16:21:19 -66.749251 0.0172 BFGS: 44 16:21:19 -66.749356 0.0163 BFGS: 45 16:21:19 -66.749459 0.0147 BFGS: 46 16:21:20 -66.749543 0.0134 BFGS: 47 16:21:20 -66.749609 0.0125 BFGS: 48 16:21:20 -66.749668 0.0124 BFGS: 49 16:21:20 -66.749724 0.0127 BFGS: 50 16:21:21 -66.749781 0.0130 BFGS: 51 16:21:21 -66.749836 0.0130 BFGS: 52 16:21:21 -66.749883 0.0125 BFGS: 53 16:21:21 -66.749927 0.0116 BFGS: 54 16:21:22 -66.749986 0.0115 BFGS: 55 16:21:22 -66.750086 0.0118 BFGS: 56 16:21:22 -66.750241 0.0137 BFGS: 57 16:21:22 -66.750405 0.0136 BFGS: 58 16:21:22 -66.750504 0.0103 BFGS: 59 16:21:22 -66.750551 0.0089 BFGS: 60 16:21:22 -66.750592 0.0076 BFGS: 61 16:21:22 -66.750658 0.0078 BFGS: 62 16:21:23 -66.750739 0.0113 BFGS: 63 16:21:23 -66.750812 0.0145 BFGS: 64 16:21:23 -66.750866 0.0132 BFGS: 65 16:21:23 -66.750917 0.0091 BFGS: 66 16:21:23 -66.750974 0.0063 BFGS: 67 16:21:23 -66.751016 0.0071 BFGS: 68 16:21:23 -66.751035 0.0059 BFGS: 69 16:21:23 -66.751044 0.0045 BFGS: 70 16:21:23 -66.751054 0.0035 BFGS: 71 16:21:24 -66.751066 0.0025 BFGS: 72 16:21:24 -66.751074 0.0022 BFGS: 73 16:21:24 -66.751077 0.0019 BFGS: 74 16:21:24 -66.751078 0.0013 BFGS: 75 16:21:24 -66.751078 0.0010 BFGS: 76 16:21:24 -66.751079 0.0009 BFGS: 77 16:21:24 -66.751080 0.0009 BFGS: 78 16:21:24 -66.751080 0.0008 BFGS: 79 16:21:24 -66.751080 0.0008 BFGS: 80 16:21:24 -66.751081 0.0007 BFGS: 81 16:21:24 -66.751081 0.0007 BFGS: 82 16:21:24 -66.751081 0.0008 BFGS: 83 16:21:25 -66.751081 0.0008 BFGS: 84 16:21:25 -66.751081 0.0008 BFGS: 85 16:21:25 -66.751081 0.0008 BFGS: 86 16:21:25 -66.751081 0.0007 BFGS: 87 16:21:25 -66.751082 0.0007 BFGS: 88 16:21:25 -66.751082 0.0006 BFGS: 89 16:21:26 -66.751082 0.0007 BFGS: 90 16:21:26 -66.751082 0.0008 BFGS: 91 16:21:26 -66.751083 0.0006 BFGS: 92 16:21:26 -66.751084 0.0006 BFGS: 93 16:21:26 -66.751084 0.0006 BFGS: 94 16:21:26 -66.751084 0.0006 BFGS: 95 16:21:26 -66.751084 0.0005 BFGS: 96 16:21:27 -66.751084 0.0005 BFGS: 97 16:21:27 -66.751085 0.0004 BFGS: 98 16:21:27 -66.751085 0.0002 BFGS: 99 16:21:27 -66.751085 0.0001 BFGS: 100 16:21:27 -66.751085 0.0001 BFGS: 101 16:21:27 -66.751085 0.0001 BFGS: 102 16:21:27 -66.751085 0.0001 BFGS: 103 16:21:27 -66.751085 0.0000 BFGS: 104 16:21:28 -66.751085 0.0000 BFGS: 105 16:21:28 -66.751085 0.0000 BFGS: 106 16:21:28 -66.751085 0.0000 BFGS: 107 16:21:28 -66.751085 0.0000 BFGS: 108 16:21:28 -66.751085 0.0000 BFGS: 109 16:21:28 -66.751085 0.0000 BFGS: 110 16:21:28 -66.751085 0.0000 BFGS: 111 16:21:28 -66.751085 0.0000 BFGS: 112 16:21:29 -66.751085 0.0000 BFGS: 113 16:21:29 -66.751085 0.0000 BFGS: 114 16:21:29 -66.751085 0.0000 BFGS: 115 16:21:29 -66.751085 0.0000 BFGS: 116 16:21:29 -66.751085 0.0000 BFGS: 117 16:21:29 -66.751085 0.0000 BFGS: 118 16:21:30 -66.751085 0.0000 BFGS: 119 16:21:30 -66.751085 0.0000 BFGS: 120 16:21:30 -66.751085 0.0000 BFGS: 121 16:21:30 -66.751085 0.0000 BFGS: 122 16:21:30 -66.751085 0.0000 BFGS: 123 16:21:30 -66.751085 0.0000 BFGS: 124 16:21:31 -66.751085 0.0000 BFGS: 125 16:21:31 -66.751085 0.0000 BFGS: 126 16:21:31 -66.751085 0.0000 BFGS: 127 16:21:31 -66.751085 0.0000 BFGS: 128 16:21:31 -66.751085 0.0000 BFGS: 129 16:21:32 -66.751085 0.0000 BFGS: 130 16:21:32 -66.751085 0.0000 BFGS: 131 16:21:32 -66.751085 0.0000 BFGS: 132 16:21:32 -66.751085 0.0000 BFGS: 133 16:21:32 -66.751085 0.0000 BFGS: 134 16:21:33 -66.751085 0.0000 BFGS: 135 16:21:33 -66.751085 0.0000 BFGS: 136 16:21:33 -66.751085 0.0000 BFGS: 137 16:21:33 -66.751085 0.0000 BFGS: 138 16:21:34 -66.751085 0.0000 BFGS: 139 16:21:34 -66.751085 0.0000 BFGS: 140 16:21:34 -66.751085 0.0000 BFGS: 141 16:21:34 -66.751085 0.0000 BFGS: 142 16:21:34 -66.751085 0.0000 BFGS: 143 16:21:34 -66.751085 0.0000 BFGS: 144 16:21:35 -66.751085 0.0000 BFGS: 145 16:21:35 -66.751085 0.0000 BFGS: 146 16:21:35 -66.751085 0.0000 BFGS: 147 16:21:35 -66.751085 0.0000 BFGS: 148 16:21:35 -66.751085 0.0000 BFGS: 149 16:21:36 -66.751085 0.0000 BFGS: 150 16:21:36 -66.751085 0.0000 BFGS: 151 16:21:36 -66.751085 0.0000 BFGS: 152 16:21:36 -66.751085 0.0000 BFGS: 153 16:21:36 -66.751085 0.0000 BFGS: 154 16:21:37 -66.751085 0.0000 BFGS: 155 16:21:37 -66.751085 0.0000 BFGS: 156 16:21:37 -66.751085 0.0000 BFGS: 157 16:21:37 -66.751085 0.0000 BFGS: 158 16:21:37 -66.751085 0.0000 BFGS: 159 16:21:37 -66.751085 0.0000 BFGS: 160 16:21:38 -66.751085 0.0000 BFGS: 161 16:21:38 -66.751085 0.0000 BFGS: 162 16:21:38 -66.751085 0.0000 BFGS: 163 16:21:38 -66.751085 0.0000 BFGS: 164 16:21:38 -66.751085 0.0000 BFGS: 165 16:21:39 -66.751085 0.0000 BFGS: 166 16:21:39 -66.751085 0.0000 BFGS: 167 16:21:39 -66.751085 0.0000 BFGS: 168 16:21:39 -66.751085 0.0000 BFGS: 169 16:21:39 -66.751085 0.0000 BFGS: 170 16:21:39 -66.751085 0.0000 BFGS: 171 16:21:39 -66.751085 0.0000 BFGS: 172 16:21:40 -66.751085 0.0000 BFGS: 173 16:21:40 -66.751085 0.0000 BFGS: 174 16:21:40 -66.751085 0.0000 BFGS: 175 16:21:40 -66.751085 0.0000 BFGS: 176 16:21:40 -66.751085 0.0000 BFGS: 177 16:21:40 -66.751085 0.0000 BFGS: 178 16:21:41 -66.751085 0.0000 BFGS: 179 16:21:41 -66.751085 0.0000 BFGS: 180 16:21:41 -66.751085 0.0000 BFGS: 181 16:21:41 -66.751085 0.0000 BFGS: 182 16:21:41 -66.751085 0.0000 BFGS: 183 16:21:41 -66.751085 0.0000 BFGS: 184 16:21:41 -66.751085 0.0000 BFGS: 185 16:21:41 -66.751085 0.0000 BFGS: 186 16:21:41 -66.751085 0.0000 BFGS: 187 16:21:42 -66.751085 0.0000 BFGS: 188 16:21:42 -66.751085 0.0000 BFGS: 189 16:21:42 -66.751085 0.0000 BFGS: 190 16:21:42 -66.751085 0.0000 BFGS: 191 16:21:42 -66.751085 0.0000 BFGS: 192 16:21:42 -66.751085 0.0000 BFGS: 193 16:21:43 -66.751085 0.0000 BFGS: 194 16:21:43 -66.751085 0.0000 BFGS: 195 16:21:43 -66.751085 0.0000 BFGS: 196 16:21:43 -66.751085 0.0000 BFGS: 197 16:21:43 -66.751085 0.0000 BFGS: 198 16:21:43 -66.751085 0.0000 BFGS: 199 16:21:44 -66.751085 0.0000 BFGS: 200 16:21:44 -66.751085 0.0000 BFGS: 201 16:21:44 -66.751085 0.0000 BFGS: 202 16:21:44 -66.751085 0.0000 BFGS: 203 16:21:44 -66.751085 0.0000 BFGS: 204 16:21:44 -66.751085 0.0000 BFGS: 205 16:21:45 -66.751085 0.0000 Minimization converged after 205 steps. Maximum force component: 9.60645224609355e-09 eV/Angstrom Maximum stress component: 2.515308523103171e-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 6.20644437e-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 3.00397149e-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, 2.2521019255761127e-33], [0.0, 1.0499046602978007e-31, 9.365342850603975]]) forces = [[ 6.12322799e-10 3.30448185e-41 2.94765864e-09] [-6.12322799e-10 3.30448185e-41 2.94765864e-09] [ 6.12322799e-10 3.30448185e-41 2.94765864e-09] [-6.12322799e-10 3.30448185e-41 2.94765864e-09] [-2.20631546e-10 4.35131427e-41 3.88145243e-09] [ 2.20631546e-10 4.35131427e-41 3.88145243e-09] [-2.20631546e-10 4.35131427e-41 3.88145243e-09] [ 2.20631546e-10 4.35131427e-41 3.88145243e-09] [-7.40379672e-10 -1.38955318e-42 -1.23950702e-10] [ 7.40379672e-10 -1.38955318e-42 -1.23950702e-10] [-7.40379672e-10 -1.38955318e-42 -1.23950702e-10] [ 7.40379672e-10 -1.38955318e-42 -1.23950702e-10] [ 1.17479193e-09 -1.07693430e-40 -9.60645225e-09] [-1.17479193e-09 -1.07693430e-40 -9.60645225e-09] [ 1.17479193e-09 -1.07693430e-40 -9.60645225e-09] [-1.17479193e-09 -1.07693430e-40 -9.60645225e-09] [-1.84555327e-09 -2.47705687e-42 -2.20958033e-10] [ 1.84555327e-09 -2.47705687e-42 -2.20958033e-10] [-1.84555327e-09 -2.47705687e-42 -2.20958033e-10] [ 1.84555327e-09 -2.47705687e-42 -2.20958033e-10] [-9.55602518e-10 3.83501891e-42 3.42090747e-10] [ 9.55602518e-10 3.83501891e-42 3.42090747e-10] [-9.55602518e-10 3.83501891e-42 3.42090747e-10] [ 9.55602518e-10 3.83501891e-42 3.42090747e-10] [ 0.00000000e+00 -1.93552270e-41 -1.72652188e-09] [ 0.00000000e+00 -1.93552270e-41 -1.72652188e-09] [ 0.00000000e+00 1.02214299e-41 9.11770368e-10] [ 0.00000000e+00 1.02214299e-41 9.11770368e-10] [-2.99845454e-09 2.31592190e-41 2.06584497e-09] [ 2.99845454e-09 2.31592190e-41 2.06584497e-09] [-2.99845454e-09 2.31592190e-41 2.06584497e-09] [ 2.99845454e-09 2.31592190e-41 2.06584497e-09] [ 0.00000000e+00 -9.50050185e-10 9.90013947e-10] [ 0.00000000e+00 9.50050185e-10 9.90013947e-10] [ 0.00000000e+00 -9.50050185e-10 9.90013947e-10] [ 0.00000000e+00 9.50050185e-10 9.90013947e-10] [ 0.00000000e+00 -3.94758323e-11 -2.56860491e-09] [ 0.00000000e+00 3.94758323e-11 -2.56860491e-09] [ 0.00000000e+00 -3.94758323e-11 -2.56860491e-09] [ 0.00000000e+00 3.94758323e-11 -2.56860491e-09] [-1.20986566e-10 -3.26235803e-10 1.35014043e-09] [ 1.20986566e-10 3.26235803e-10 1.35014043e-09] [-1.20986566e-10 3.26235803e-10 1.35014043e-09] [ 1.20986566e-10 -3.26235803e-10 1.35014043e-09] [-1.20986566e-10 -3.26235803e-10 1.35014043e-09] [ 1.20986566e-10 3.26235803e-10 1.35014043e-09] [-1.20986566e-10 3.26235803e-10 1.35014043e-09] [ 1.20986566e-10 -3.26235803e-10 1.35014043e-09]] stress = [ 1.27597415e-12 2.26947860e-11 -2.51530852e-11 -1.10035892e-42 0.00000000e+00 0.00000000e+00] energy per atom = -1.3906475974185202 =============================================== 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.