element(s): ['H', 'Mg'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.492', '1.2003785', '1.0901603', '0.66919592', '0.72834197', '0.10799033', '0.91981706'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Mg'] representative atom coordinates = [[0.72834197 0.10799033 0.91981706] [0. 0.66919592 0.25 ]] spacegroup = 60 cell = [[4.492, 0, 0], [0, 5.3921, 0], [0, 0, 4.897]] ========================================= Step Time Energy fmax BFGS: 0 15:34:25 -12.491742 1.5987 BFGS: 1 15:34:25 -12.611182 1.6088 BFGS: 2 15:34:25 -12.875803 1.6275 BFGS: 3 15:34:25 -13.143573 1.6405 BFGS: 4 15:34:25 -13.412811 1.6464 BFGS: 5 15:34:25 -13.681354 1.6441 BFGS: 6 15:34:25 -13.946640 1.6322 BFGS: 7 15:34:25 -14.205775 1.6096 BFGS: 8 15:34:25 -14.455912 1.5754 BFGS: 9 15:34:25 -14.694611 1.5301 BFGS: 10 15:34:25 -14.920507 1.4736 BFGS: 11 15:34:25 -15.133494 1.4107 BFGS: 12 15:34:26 -15.334790 1.3626 BFGS: 13 15:34:26 -15.526745 1.3206 BFGS: 14 15:34:26 -15.712363 1.2951 BFGS: 15 15:34:26 -15.894093 1.2651 BFGS: 16 15:34:26 -16.073953 1.2366 BFGS: 17 15:34:26 -16.252430 1.2101 BFGS: 18 15:34:26 -16.429992 1.1861 BFGS: 19 15:34:26 -16.607119 1.1660 BFGS: 20 15:34:26 -16.783909 1.2439 BFGS: 21 15:34:26 -16.960712 1.3071 BFGS: 22 15:34:26 -17.136099 1.3569 BFGS: 23 15:34:26 -17.309101 1.3897 BFGS: 24 15:34:26 -17.478069 1.4023 BFGS: 25 15:34:26 -17.641358 1.3938 BFGS: 26 15:34:26 -17.796785 1.3591 BFGS: 27 15:34:26 -17.941559 1.2975 BFGS: 28 15:34:26 -18.072538 1.2040 BFGS: 29 15:34:26 -18.186419 1.0759 BFGS: 30 15:34:26 -18.279430 0.9067 BFGS: 31 15:34:26 -18.348326 0.6928 BFGS: 32 15:34:27 -18.392262 0.4288 BFGS: 33 15:34:27 -18.418791 0.3550 BFGS: 34 15:34:27 -18.462785 0.5741 BFGS: 35 15:34:27 -18.560677 0.9455 BFGS: 36 15:34:27 -18.663142 1.2423 BFGS: 37 15:34:27 -18.770114 1.4843 BFGS: 38 15:34:27 -18.879319 1.6892 BFGS: 39 15:34:27 -18.990732 1.8625 BFGS: 40 15:34:27 -19.104210 2.0084 BFGS: 41 15:34:27 -19.218772 2.1062 BFGS: 42 15:34:27 -19.336123 2.1609 BFGS: 43 15:34:27 -19.467025 2.1678 BFGS: 44 15:34:27 -19.629338 2.1263 BFGS: 45 15:34:27 -19.846085 2.0506 BFGS: 46 15:34:27 -20.154362 2.1601 BFGS: 47 15:34:27 -20.613125 2.3048 BFGS: 48 15:34:27 -21.295020 2.5094 BFGS: 49 15:34:27 -22.385597 3.5180 BFGS: 50 15:34:27 -24.263753 6.0057 BFGS: 51 15:34:28 -27.615089 10.6536 BFGS: 52 15:34:28 -33.223691 16.0887 BFGS: 53 15:34:28 -37.863901 5.4609 BFGS: 54 15:34:28 -37.888737 7.8372 BFGS: 55 15:34:28 -38.375649 3.1905 BFGS: 56 15:34:28 -38.634649 2.3587 BFGS: 57 15:34:28 -38.856296 2.2383 BFGS: 58 15:34:28 -39.065226 2.1546 BFGS: 59 15:34:28 -39.265769 2.0824 BFGS: 60 15:34:28 -39.459465 2.0104 BFGS: 61 15:34:28 -39.647551 2.0374 BFGS: 62 15:34:28 -39.831083 2.0767 BFGS: 63 15:34:28 -40.010857 2.1195 BFGS: 64 15:34:28 -40.187607 2.1654 BFGS: 65 15:34:28 -40.362048 2.2162 BFGS: 66 15:34:29 -40.534710 2.2661 BFGS: 67 15:34:29 -40.706040 2.3143 BFGS: 68 15:34:29 -40.876474 2.3975 BFGS: 69 15:34:29 -41.046187 2.5787 BFGS: 70 15:34:29 -41.215280 2.7428 BFGS: 71 15:34:29 -41.383749 2.8877 BFGS: 72 15:34:29 -41.551366 3.0064 BFGS: 73 15:34:29 -41.717613 3.0991 BFGS: 74 15:34:29 -41.882145 3.1612 BFGS: 75 15:34:29 -42.044319 3.1859 BFGS: 76 15:34:29 -42.203373 3.1663 BFGS: 77 15:34:29 -42.344786 3.0998 BFGS: 78 15:34:29 -42.467575 2.9872 BFGS: 79 15:34:30 -42.576050 2.8409 BFGS: 80 15:34:30 -42.674246 2.6635 BFGS: 81 15:34:30 -42.765780 2.4631 BFGS: 82 15:34:30 -42.853486 2.2461 BFGS: 83 15:34:30 -42.939274 2.2540 BFGS: 84 15:34:30 -43.024628 2.2887 BFGS: 85 15:34:30 -43.110374 2.2932 BFGS: 86 15:34:30 -43.196925 2.2720 BFGS: 87 15:34:30 -43.284693 2.2285 BFGS: 88 15:34:30 -43.374062 2.1648 BFGS: 89 15:34:30 -43.464377 2.0922 BFGS: 90 15:34:30 -43.556393 2.0083 BFGS: 91 15:34:30 -43.649994 1.9187 BFGS: 92 15:34:30 -43.745019 1.8253 BFGS: 93 15:34:31 -43.841719 1.7306 BFGS: 94 15:34:31 -43.939639 1.6401 BFGS: 95 15:34:31 -44.039437 1.5484 BFGS: 96 15:34:31 -44.139708 1.4637 BFGS: 97 15:34:31 -44.241646 1.3868 BFGS: 98 15:34:31 -44.342973 1.3465 BFGS: 99 15:34:31 -44.444995 1.3204 BFGS: 100 15:34:31 -44.546686 1.2729 BFGS: 101 15:34:31 -44.648217 1.2223 BFGS: 102 15:34:31 -44.748351 1.1564 BFGS: 103 15:34:31 -44.846140 1.0777 BFGS: 104 15:34:31 -44.939726 0.9796 BFGS: 105 15:34:31 -45.026850 0.8597 BFGS: 106 15:34:31 -45.104200 0.7036 BFGS: 107 15:34:31 -45.165679 0.4744 BFGS: 108 15:34:31 -45.190266 0.3239 BFGS: 109 15:34:31 -45.196673 0.2603 BFGS: 110 15:34:32 -45.198623 0.2860 BFGS: 111 15:34:32 -45.199155 0.2860 BFGS: 112 15:34:32 -45.201814 0.3206 BFGS: 113 15:34:32 -45.203585 0.2930 BFGS: 114 15:34:32 -45.205745 0.2657 BFGS: 115 15:34:32 -45.207354 0.1960 BFGS: 116 15:34:32 -45.209094 0.0980 BFGS: 117 15:34:32 -45.209893 0.0500 BFGS: 118 15:34:32 -45.210136 0.0504 BFGS: 119 15:34:32 -45.210264 0.0568 BFGS: 120 15:34:32 -45.210483 0.0682 BFGS: 121 15:34:32 -45.210780 0.0727 BFGS: 122 15:34:32 -45.211045 0.0951 BFGS: 123 15:34:32 -45.211164 0.1080 BFGS: 124 15:34:32 -45.211212 0.1116 BFGS: 125 15:34:32 -45.211237 0.1138 BFGS: 126 15:34:33 -45.211246 0.1145 BFGS: 127 15:34:33 -45.211261 0.1162 BFGS: 128 15:34:33 -45.211274 0.1170 BFGS: 129 15:34:33 -45.211338 0.1201 BFGS: 130 15:34:33 -45.211478 0.1249 BFGS: 131 15:34:33 -45.211890 0.1357 BFGS: 132 15:34:33 -45.213059 0.1611 BFGS: 133 15:34:33 -45.216001 0.2165 BFGS: 134 15:34:33 -45.219465 0.3056 BFGS: 135 15:34:33 -45.226274 0.3382 BFGS: 136 15:34:33 -45.238753 0.3687 BFGS: 137 15:34:33 -45.258113 0.4203 BFGS: 138 15:34:33 -45.285280 0.4711 BFGS: 139 15:34:33 -45.321303 0.5237 BFGS: 140 15:34:33 -45.367436 0.5797 BFGS: 141 15:34:33 -45.425571 0.6462 BFGS: 142 15:34:33 -45.497088 0.7191 BFGS: 143 15:34:33 -45.583206 0.7951 BFGS: 144 15:34:33 -45.685704 0.8815 BFGS: 145 15:34:34 -45.806799 0.9804 BFGS: 146 15:34:34 -45.948945 1.1472 BFGS: 147 15:34:34 -46.114639 1.4916 BFGS: 148 15:34:34 -46.306729 1.8816 BFGS: 149 15:34:34 -46.527887 2.3190 BFGS: 150 15:34:34 -46.781109 2.8058 BFGS: 151 15:34:34 -47.069611 3.3461 BFGS: 152 15:34:34 -47.396423 3.9326 BFGS: 153 15:34:34 -47.765228 4.5829 BFGS: 154 15:34:34 -48.179742 5.2653 BFGS: 155 15:34:34 -48.641085 5.9810 BFGS: 156 15:34:34 -49.152391 6.7288 BFGS: 157 15:34:34 -49.714832 7.4596 BFGS: 158 15:34:34 -50.324298 8.1510 BFGS: 159 15:34:34 -50.974675 8.7516 BFGS: 160 15:34:34 -51.653174 9.1912 BFGS: 161 15:34:34 -52.340122 9.3824 BFGS: 162 15:34:35 -53.013630 9.2470 BFGS: 163 15:34:35 -53.657559 8.6916 BFGS: 164 15:34:35 -54.190511 7.5605 BFGS: 165 15:34:35 -54.498260 6.7490 BFGS: 166 15:34:35 -54.843926 4.9147 BFGS: 167 15:34:35 -55.061769 4.8028 BFGS: 168 15:34:35 -55.317049 5.2337 BFGS: 169 15:34:35 -55.578416 5.2386 BFGS: 170 15:34:35 -55.850393 4.9555 BFGS: 171 15:34:35 -56.110733 4.4398 BFGS: 172 15:34:35 -56.357009 3.7851 BFGS: 173 15:34:35 -56.578111 3.0700 BFGS: 174 15:34:35 -56.782003 2.3529 BFGS: 175 15:34:35 -56.969549 1.9337 BFGS: 176 15:34:36 -57.111621 1.7537 BFGS: 177 15:34:36 -57.225126 1.5874 BFGS: 178 15:34:36 -57.319755 1.4384 BFGS: 179 15:34:36 -57.401967 1.3052 BFGS: 180 15:34:36 -57.475426 1.1890 BFGS: 181 15:34:36 -57.542783 1.1187 BFGS: 182 15:34:36 -57.605650 1.0398 BFGS: 183 15:34:36 -57.665110 0.9567 BFGS: 184 15:34:36 -57.721836 0.8716 BFGS: 185 15:34:36 -57.776207 0.7858 BFGS: 186 15:34:36 -57.828390 0.7001 BFGS: 187 15:34:36 -57.878393 0.6259 BFGS: 188 15:34:36 -57.926106 0.6286 BFGS: 189 15:34:36 -57.971324 0.6203 BFGS: 190 15:34:37 -58.013771 0.6080 BFGS: 191 15:34:37 -58.053114 0.5987 BFGS: 192 15:34:37 -58.088960 0.5811 BFGS: 193 15:34:37 -58.121042 0.5540 BFGS: 194 15:34:37 -58.148795 0.5161 BFGS: 195 15:34:37 -58.171957 0.4649 BFGS: 196 15:34:37 -58.189946 0.3962 BFGS: 197 15:34:37 -58.202405 0.3044 BFGS: 198 15:34:37 -58.209015 0.1768 BFGS: 199 15:34:37 -58.210243 0.0675 BFGS: 200 15:34:37 -58.210484 0.0587 BFGS: 201 15:34:37 -58.210727 0.0568 BFGS: 202 15:34:37 -58.210751 0.0363 BFGS: 203 15:34:37 -58.210760 0.0057 BFGS: 204 15:34:37 -58.210761 0.0049 BFGS: 205 15:34:37 -58.210761 0.0048 BFGS: 206 15:34:37 -58.210762 0.0038 BFGS: 207 15:34:38 -58.210762 0.0034 BFGS: 208 15:34:38 -58.210763 0.0018 BFGS: 209 15:34:38 -58.210763 0.0008 BFGS: 210 15:34:38 -58.210763 0.0004 BFGS: 211 15:34:38 -58.210763 0.0003 BFGS: 212 15:34:38 -58.210763 0.0001 BFGS: 213 15:34:38 -58.210763 0.0000 BFGS: 214 15:34:38 -58.210763 0.0000 BFGS: 215 15:34:38 -58.210763 0.0000 BFGS: 216 15:34:38 -58.210763 0.0000 BFGS: 217 15:34:38 -58.210763 0.0000 BFGS: 218 15:34:38 -58.210763 0.0000 Minimization converged after 218 steps. Maximum force component: 6.400656799122543e-09 eV/Angstrom Maximum stress component: 4.4988519278249187e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[5.00000000e-01 1.96397289e-02 8.78409904e-01] [1.00000000e+00 4.80360271e-01 3.78409904e-01] [5.00000000e-01 1.96397289e-02 6.21590096e-01] [3.45942491e-11 4.80360271e-01 1.21590096e-01] [5.00000000e-01 9.80360271e-01 1.21590096e-01] [3.45942499e-11 5.19639729e-01 6.21590096e-01] [5.00000000e-01 9.80360271e-01 3.78409904e-01] [1.00000000e+00 5.19639729e-01 8.78409904e-01] [0.00000000e+00 8.07259699e-01 2.50000000e-01] [5.00000000e-01 6.92740301e-01 7.50000000e-01] [7.45069887e-34 1.92740301e-01 7.50000000e-01] [5.00000000e-01 3.07259699e-01 2.50000000e-01]] cellpar = Cell([[3.717492946211974, 1.3215116339875782e-35, 0.0], [-1.905675911557297e-35, 5.132132515614923, 0.0], [0.0, 0.0, 2.421064538275203]]) forces = [[-9.06637488e-10 7.29065306e-10 6.40065680e-09] [ 9.06637488e-10 -7.29065306e-10 6.40065680e-09] [ 9.06637488e-10 7.29065306e-10 -6.40065680e-09] [-9.06637488e-10 -7.29065306e-10 -6.40065680e-09] [ 9.06637488e-10 -7.29065306e-10 -6.40065680e-09] [-9.06637488e-10 7.29065306e-10 -6.40065680e-09] [-9.06637488e-10 -7.29065306e-10 6.40065680e-09] [ 9.06637488e-10 7.29065306e-10 6.40065680e-09] [ 8.38902620e-45 -2.25922959e-09 0.00000000e+00] [ 1.83286553e-31 2.25922959e-09 0.00000000e+00] [-8.38902620e-45 2.25922959e-09 0.00000000e+00] [-1.83286553e-31 -2.25922959e-09 0.00000000e+00]] stress = [ 4.49885193e-10 -1.42056200e-10 -7.39995826e-11 0.00000000e+00 0.00000000e+00 2.67585034e-45] energy per atom = -4.850896906909568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_60_d_c, while relaxed is A2B_oC12_63_f_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.