element(s): ['Mg', 'O'] AFLOW prototype label: AB_hP24_194_ab2f_e2f Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'z6', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0015', '9.9327003', '0.37624143', '0.16498622', '0.58251967', '0.041267423', '0.79389808'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.25 ] [0.33333333 0.66666667 0.16498622] [0.33333333 0.66666667 0.58251967] [0. 0. 0.37624143] [0.33333333 0.66666667 0.04126742] [0.33333333 0.66666667 0.79389808]] spacegroup = 194 cell = [[3.0015, 0, 0], [-1.50075, 2.599375249459, 0], [0, 0, 29.813]] ========================================= Step Time Energy fmax BFGS: 0 12:40:45 -62.097931 2.422781 BFGS: 1 12:40:46 -62.353459 2.399950 BFGS: 2 12:40:47 -62.714737 2.363804 BFGS: 3 12:40:48 -63.067576 2.324466 BFGS: 4 12:40:48 -63.412080 2.281957 BFGS: 5 12:40:49 -63.748138 2.236478 BFGS: 6 12:40:50 -64.075494 2.187526 BFGS: 7 12:40:51 -64.393855 2.135249 BFGS: 8 12:40:51 -64.702886 2.079559 BFGS: 9 12:40:52 -65.002235 2.020489 BFGS: 10 12:40:53 -65.291531 1.957681 BFGS: 11 12:40:54 -65.570382 1.891147 BFGS: 12 12:40:55 -65.838381 1.820766 BFGS: 13 12:40:56 -66.095109 1.746466 BFGS: 14 12:40:56 -66.340122 1.668003 BFGS: 15 12:40:57 -66.572930 1.585291 BFGS: 16 12:40:58 -66.793021 1.498185 BFGS: 17 12:40:59 -66.999854 1.406534 BFGS: 18 12:41:00 -67.192900 1.310450 BFGS: 19 12:41:01 -67.372255 1.210071 BFGS: 20 12:41:02 -67.537211 1.103576 BFGS: 21 12:41:03 -67.686398 0.994359 BFGS: 22 12:41:04 -67.819005 0.880238 BFGS: 23 12:41:05 -67.934640 0.762908 BFGS: 24 12:41:06 -68.032235 0.637410 BFGS: 25 12:41:07 -68.110849 0.503633 BFGS: 26 12:41:08 -68.169548 0.364234 BFGS: 27 12:41:09 -68.207475 0.218810 BFGS: 28 12:41:10 -68.223795 0.068124 BFGS: 29 12:41:11 -68.224621 0.033594 BFGS: 30 12:41:12 -68.224839 0.033383 BFGS: 31 12:41:13 -68.225265 0.034370 BFGS: 32 12:41:14 -68.225358 0.039657 BFGS: 33 12:41:15 -68.225568 0.050434 BFGS: 34 12:41:16 -68.225959 0.064443 BFGS: 35 12:41:17 -68.226921 0.088228 BFGS: 36 12:41:19 -68.228804 0.119521 BFGS: 37 12:41:20 -68.230926 0.140137 BFGS: 38 12:41:21 -68.233176 0.155106 BFGS: 39 12:41:22 -68.235554 0.169120 BFGS: 40 12:41:22 -68.238039 0.183832 BFGS: 41 12:41:23 -68.240922 0.198938 BFGS: 42 12:41:24 -68.244515 0.213759 BFGS: 43 12:41:25 -68.249047 0.228477 BFGS: 44 12:41:26 -68.254686 0.243451 BFGS: 45 12:41:27 -68.261567 0.258884 BFGS: 46 12:41:28 -68.269788 0.274809 BFGS: 47 12:41:29 -68.279425 0.291579 BFGS: 48 12:41:30 -68.290715 0.322603 BFGS: 49 12:41:31 -68.304304 0.335983 BFGS: 50 12:41:32 -68.319441 0.351614 BFGS: 51 12:41:33 -68.336130 0.368400 BFGS: 52 12:41:34 -68.354379 0.385871 BFGS: 53 12:41:35 -68.374402 0.403422 BFGS: 54 12:41:36 -68.396679 0.424555 BFGS: 55 12:41:37 -68.420529 0.445309 BFGS: 56 12:41:38 -68.446050 0.465748 BFGS: 57 12:41:39 -68.473130 0.485722 BFGS: 58 12:41:40 -68.501884 0.505853 BFGS: 59 12:41:41 -68.532492 0.528620 BFGS: 60 12:41:42 -68.564787 0.548933 BFGS: 61 12:41:43 -68.599085 0.570642 BFGS: 62 12:41:44 -68.635410 0.593262 BFGS: 63 12:41:45 -68.673874 0.616654 BFGS: 64 12:41:46 -68.714613 0.641181 BFGS: 65 12:41:47 -68.757795 0.666981 BFGS: 66 12:41:47 -68.803636 0.694259 BFGS: 67 12:41:48 -68.852412 0.723285 BFGS: 68 12:41:49 -68.904483 0.754402 BFGS: 69 12:41:51 -68.960323 0.787998 BFGS: 70 12:41:52 -69.020585 0.824789 BFGS: 71 12:41:53 -69.086154 0.866163 BFGS: 72 12:41:54 -69.158284 0.911508 BFGS: 73 12:41:55 -69.239007 0.963567 BFGS: 74 12:41:56 -69.331281 1.024189 BFGS: 75 12:41:57 -69.440156 1.096566 BFGS: 76 12:41:58 -69.574471 1.185411 BFGS: 77 12:41:59 -69.750780 1.312721 BFGS: 78 12:42:00 -69.998587 1.481528 BFGS: 79 12:42:01 -70.367053 1.998791 BFGS: 80 12:42:02 -70.900516 2.344249 BFGS: 81 12:42:03 -71.462231 1.683123 BFGS: 82 12:42:04 -71.673336 1.720297 BFGS: 83 12:42:05 -71.847621 1.614314 BFGS: 84 12:42:06 -72.043736 1.497791 BFGS: 85 12:42:07 -72.258131 1.496339 BFGS: 86 12:42:08 -72.441732 1.520497 BFGS: 87 12:42:09 -72.606646 1.534027 BFGS: 88 12:42:10 -72.760148 1.541629 BFGS: 89 12:42:11 -72.905963 1.545326 BFGS: 90 12:42:12 -73.046215 1.546286 BFGS: 91 12:42:13 -73.182224 1.545222 BFGS: 92 12:42:14 -73.314807 1.542792 BFGS: 93 12:42:15 -73.445082 1.553683 BFGS: 94 12:42:16 -73.570311 1.548694 BFGS: 95 12:42:17 -73.694893 1.543501 BFGS: 96 12:42:18 -73.818557 1.540601 BFGS: 97 12:42:19 -73.941173 1.537550 BFGS: 98 12:42:20 -74.062700 1.534348 BFGS: 99 12:42:21 -74.183218 1.533283 BFGS: 100 12:42:22 -74.302481 1.529377 BFGS: 101 12:42:23 -74.420921 1.526218 BFGS: 102 12:42:24 -74.538378 1.522487 BFGS: 103 12:42:25 -74.655068 1.522768 BFGS: 104 12:42:26 -74.770312 1.517934 BFGS: 105 12:42:27 -74.885264 1.514615 BFGS: 106 12:42:28 -74.999468 1.511157 BFGS: 107 12:42:29 -75.113045 1.507641 BFGS: 108 12:42:30 -75.226031 1.504651 BFGS: 109 12:42:31 -75.338357 1.501280 BFGS: 110 12:42:32 -75.450186 1.498166 BFGS: 111 12:42:33 -75.561540 1.495214 BFGS: 112 12:42:34 -75.672483 1.494705 BFGS: 113 12:42:35 -75.782713 1.491987 BFGS: 114 12:42:36 -75.892690 1.491470 BFGS: 115 12:42:37 -76.001990 1.488574 BFGS: 116 12:42:37 -76.111277 1.488562 BFGS: 117 12:42:38 -76.220021 1.485862 BFGS: 118 12:42:39 -76.328804 1.484596 BFGS: 119 12:42:40 -76.437392 1.486117 BFGS: 120 12:42:41 -76.545646 1.484601 BFGS: 121 12:42:42 -76.653874 1.483810 BFGS: 122 12:42:43 -76.761957 1.483069 BFGS: 123 12:42:44 -76.869962 1.482709 BFGS: 124 12:42:45 -76.977872 1.482546 BFGS: 125 12:42:46 -77.085723 1.482669 BFGS: 126 12:42:47 -77.193538 1.483384 BFGS: 127 12:42:48 -77.301300 1.483900 BFGS: 128 12:42:49 -77.409098 1.484783 BFGS: 129 12:42:50 -77.516924 1.485853 BFGS: 130 12:42:51 -77.624817 1.487185 BFGS: 131 12:42:52 -77.732783 1.488643 BFGS: 132 12:42:53 -77.840955 1.490650 BFGS: 133 12:42:54 -77.949374 1.493300 BFGS: 134 12:42:55 -78.058094 1.496373 BFGS: 135 12:42:56 -78.167131 1.499651 BFGS: 136 12:42:57 -78.276539 1.503384 BFGS: 137 12:42:58 -78.386344 1.507560 BFGS: 138 12:42:59 -78.496573 1.512178 BFGS: 139 12:43:00 -78.607253 1.517229 BFGS: 140 12:43:01 -78.718408 1.522707 BFGS: 141 12:43:01 -78.830086 1.529097 BFGS: 142 12:43:02 -78.942274 1.535438 BFGS: 143 12:43:03 -79.055008 1.542098 BFGS: 144 12:43:04 -79.168351 1.551154 BFGS: 145 12:43:05 -79.282380 1.558718 BFGS: 146 12:43:06 -79.396994 1.566451 BFGS: 147 12:43:08 -79.512259 1.574614 BFGS: 148 12:43:09 -79.628183 1.583153 BFGS: 149 12:43:10 -79.744984 1.592242 BFGS: 150 12:43:11 -79.862374 1.601237 BFGS: 151 12:43:12 -79.980469 1.610568 BFGS: 152 12:43:13 -80.099468 1.620386 BFGS: 153 12:43:14 -80.219149 1.630044 BFGS: 154 12:43:15 -80.339963 1.641160 BFGS: 155 12:43:17 -80.461593 1.653568 BFGS: 156 12:43:18 -80.583838 1.664390 BFGS: 157 12:43:19 -80.706819 1.676559 BFGS: 158 12:43:20 -80.830919 1.687629 BFGS: 159 12:43:21 -80.955712 1.701286 BFGS: 160 12:43:22 -81.081366 1.711928 BFGS: 161 12:43:24 -81.207787 1.724782 BFGS: 162 12:43:25 -81.334840 1.734564 BFGS: 163 12:43:26 -81.462811 1.744754 BFGS: 164 12:43:27 -81.591703 1.753989 BFGS: 165 12:43:28 -81.721455 1.765421 BFGS: 166 12:43:29 -81.851988 1.773960 BFGS: 167 12:43:30 -81.983326 1.782077 BFGS: 168 12:43:31 -82.115515 1.789298 BFGS: 169 12:43:32 -82.248463 1.795781 BFGS: 170 12:43:33 -82.382146 1.801502 BFGS: 171 12:43:34 -82.516557 1.807168 BFGS: 172 12:43:35 -82.651622 1.811030 BFGS: 173 12:43:36 -82.787314 1.813742 BFGS: 174 12:43:37 -82.923604 1.815267 BFGS: 175 12:43:38 -83.060451 1.815553 BFGS: 176 12:43:39 -83.197833 1.814400 BFGS: 177 12:43:40 -83.335725 1.820354 BFGS: 178 12:43:41 -83.472335 1.814049 BFGS: 179 12:43:42 -83.610451 1.807892 BFGS: 180 12:43:43 -83.749503 1.800561 BFGS: 181 12:43:44 -83.889336 1.793112 BFGS: 182 12:43:45 -84.029636 1.782982 BFGS: 183 12:43:46 -84.170528 1.773328 BFGS: 184 12:43:47 -84.311573 1.759955 BFGS: 185 12:43:47 -84.453093 1.748107 BFGS: 186 12:43:48 -84.594607 1.730650 BFGS: 187 12:43:49 -84.736493 1.712778 BFGS: 188 12:43:50 -84.878553 1.715723 BFGS: 189 12:43:51 -85.017398 1.683196 BFGS: 190 12:43:52 -85.158628 1.659709 BFGS: 191 12:43:53 -85.299857 1.632712 BFGS: 192 12:43:54 -85.441111 1.604765 BFGS: 193 12:43:55 -85.582029 1.575059 BFGS: 194 12:43:56 -85.722450 1.543761 BFGS: 195 12:43:57 -85.862208 1.510802 BFGS: 196 12:43:58 -86.001180 1.476253 BFGS: 197 12:43:59 -86.139316 1.445539 BFGS: 198 12:44:00 -86.275866 1.405948 BFGS: 199 12:44:01 -86.411843 1.367421 BFGS: 200 12:44:02 -86.546660 1.326887 BFGS: 201 12:44:03 -86.680389 1.287834 BFGS: 202 12:44:04 -86.812455 1.244299 BFGS: 203 12:44:05 -86.943488 1.200929 BFGS: 204 12:44:06 -87.073194 1.156669 BFGS: 205 12:44:07 -87.201821 1.123719 BFGS: 206 12:44:08 -87.328456 1.082586 BFGS: 207 12:44:09 -87.453775 1.032884 BFGS: 208 12:44:10 -87.578505 0.985796 BFGS: 209 12:44:11 -87.702062 0.941364 BFGS: 210 12:44:12 -87.823819 0.892483 BFGS: 211 12:44:13 -87.944442 0.856590 BFGS: 212 12:44:14 -88.063943 0.878847 BFGS: 213 12:44:15 -88.183342 0.890298 BFGS: 214 12:44:15 -88.300537 0.899926 BFGS: 215 12:44:16 -88.415419 0.907550 BFGS: 216 12:44:17 -88.529247 0.911923 BFGS: 217 12:44:18 -88.641376 0.912914 BFGS: 218 12:44:19 -88.751608 0.910052 BFGS: 219 12:44:20 -88.859681 0.902780 BFGS: 220 12:44:20 -88.965222 0.890446 BFGS: 221 12:44:21 -89.067889 0.872118 BFGS: 222 12:44:22 -89.167273 0.848023 BFGS: 223 12:44:23 -89.261983 0.875455 BFGS: 224 12:44:24 -89.352251 0.898448 BFGS: 225 12:44:24 -89.436571 0.913919 BFGS: 226 12:44:25 -89.514276 0.917537 BFGS: 227 12:44:26 -89.586053 0.897493 BFGS: 228 12:44:27 -89.661179 0.814367 BFGS: 229 12:44:27 -89.743682 0.695805 BFGS: 230 12:44:28 -89.889082 0.679462 BFGS: 231 12:44:29 -89.983839 0.562057 BFGS: 232 12:44:30 -90.053301 0.412516 BFGS: 233 12:44:31 -90.103517 0.318320 BFGS: 234 12:44:32 -90.137717 0.242793 BFGS: 235 12:44:33 -90.158520 0.163509 BFGS: 236 12:44:33 -90.168626 0.134399 BFGS: 237 12:44:34 -90.171615 0.110167 BFGS: 238 12:44:35 -90.174244 0.078692 BFGS: 239 12:44:36 -90.175358 0.029006 BFGS: 240 12:44:36 -90.175566 0.017978 BFGS: 241 12:44:37 -90.175613 0.014649 BFGS: 242 12:44:38 -90.175668 0.011807 BFGS: 243 12:44:39 -90.175724 0.011736 BFGS: 244 12:44:39 -90.175751 0.005812 BFGS: 245 12:44:40 -90.175756 0.001342 BFGS: 246 12:44:41 -90.175756 0.000898 BFGS: 247 12:44:42 -90.175756 0.000764 BFGS: 248 12:44:43 -90.175757 0.000379 BFGS: 249 12:44:44 -90.175757 0.000162 BFGS: 250 12:44:44 -90.175757 0.000032 BFGS: 251 12:44:45 -90.175757 0.000003 BFGS: 252 12:44:46 -90.175757 0.000000 BFGS: 253 12:44:47 -90.175757 0.000000 BFGS: 254 12:44:47 -90.175757 0.000000 BFGS: 255 12:44:48 -90.175757 0.000000 Minimization converged after 255 steps. Maximum force component: 1.0628959584974154e-08 eV/Angstrom Maximum stress component: 4.930341322037819e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.37327972e-30 1.50783937e-29 5.00000000e-01] [3.18663986e-30 7.53919687e-30 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 1.68099732e-01] [6.66666667e-01 3.33333333e-01 6.68099732e-01] [6.66666667e-01 3.33333333e-01 8.31900268e-01] [3.33333333e-01 6.66666667e-01 3.31900268e-01] [3.33333333e-01 6.66666667e-01 5.83932530e-01] [6.66666667e-01 3.33333333e-01 8.39325296e-02] [6.66666667e-01 3.33333333e-01 4.16067470e-01] [3.33333333e-01 6.66666667e-01 9.16067470e-01] [0.00000000e+00 0.00000000e+00 3.74813412e-01] [0.00000000e+00 0.00000000e+00 8.74813412e-01] [0.00000000e+00 0.00000000e+00 6.25186588e-01] [0.00000000e+00 0.00000000e+00 1.25186588e-01] [3.33333333e-01 6.66666667e-01 4.21420153e-02] [6.66666667e-01 3.33333333e-01 5.42142015e-01] [6.66666667e-01 3.33333333e-01 9.57857985e-01] [3.33333333e-01 6.66666667e-01 4.57857985e-01] [3.33333333e-01 6.66666667e-01 7.90297827e-01] [6.66666667e-01 3.33333333e-01 2.90297827e-01] [6.66666667e-01 3.33333333e-01 2.09702173e-01] [3.33333333e-01 6.66666667e-01 7.09702173e-01]] cellpar = Cell([[3.383005852802158, 5.851936094745905e-17, 4.556927671210296e-16], [-1.691502926401079, 2.929769009678107, 6.943936323524398e-15], [3.850280466883249e-15, 8.447220755992195e-14, 16.399974155339898]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.78046981e-25 -6.10015600e-24 -1.18432357e-09] [-2.78050539e-25 -6.10015292e-24 -1.18432357e-09] [ 2.78046981e-25 6.10015600e-24 1.18432357e-09] [ 2.78051429e-25 6.10015138e-24 1.18432357e-09] [ 2.49540590e-24 5.47471399e-23 1.06289596e-08] [ 2.49539020e-24 5.47471394e-23 1.06289596e-08] [-2.49540489e-24 -5.47471355e-23 -1.06289596e-08] [-2.49539344e-24 -5.47471461e-23 -1.06289596e-08] [ 5.36188691e-26 1.17637648e-24 2.28389247e-10] [ 5.36195362e-26 1.17637648e-24 2.28389247e-10] [-5.36206482e-26 -1.17637494e-24 -2.28389247e-10] [-5.36194250e-26 -1.17637590e-24 -2.28389247e-10] [ 2.13418751e-25 4.68223095e-24 9.09038423e-10] [ 2.13417083e-25 4.68223230e-24 9.09038423e-10] [-2.13419085e-25 -4.68223037e-24 -9.09038423e-10] [-2.13416861e-25 -4.68223268e-24 -9.09038423e-10] [-1.03529265e-25 -2.27143401e-24 -4.40990115e-10] [-1.03527819e-25 -2.27143343e-24 -4.40990115e-10] [ 1.03535492e-25 2.27142939e-24 4.40990115e-10] [ 1.03539050e-25 2.27142939e-24 4.40990115e-10]] stress = [ 4.93034132e-10 4.93034132e-10 7.97627365e-11 -2.80422866e-24 -6.15034474e-27 7.29619587e-25] energy per atom = -3.757323192915457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0