element(s): ['Mg', 'O'] AFLOW prototype label: AB_hP24_192_l_l Parameter names: ['a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6894', '0.43200817', '0.12273306', '0.45452356', '0.45180865', '0.12274267'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'O'] representative atom coordinates = [[0.12273306 0.45452356 0. ] [0.45180865 0.12274267 0. ]] spacegroup = 192 cell = [[9.6894, 0, 0], [-4.8447, 8.3912665474289, 0], [0, 0, 4.1859]] ========================================= Step Time Energy fmax BFGS: 0 12:40:40 -49.904205 1.457135 BFGS: 1 12:40:41 -50.239756 1.433455 BFGS: 2 12:40:41 -50.392005 1.382172 BFGS: 3 12:40:42 -50.465655 1.321559 BFGS: 4 12:40:42 -50.543001 1.243702 BFGS: 5 12:40:43 -50.617119 1.164642 BFGS: 6 12:40:43 -50.689194 1.079555 BFGS: 7 12:40:44 -50.759876 0.994012 BFGS: 8 12:40:44 -50.829401 0.903052 BFGS: 9 12:40:45 -50.897952 0.809216 BFGS: 10 12:40:45 -50.965587 0.712988 BFGS: 11 12:40:46 -51.032373 0.614776 BFGS: 12 12:40:46 -51.098464 0.515098 BFGS: 13 12:40:46 -51.164134 0.460671 BFGS: 14 12:40:47 -51.229782 0.453843 BFGS: 15 12:40:47 -51.295895 0.453228 BFGS: 16 12:40:48 -51.362956 0.469696 BFGS: 17 12:40:48 -51.431289 0.491166 BFGS: 18 12:40:49 -51.500337 0.517768 BFGS: 19 12:40:49 -51.571310 0.549143 BFGS: 20 12:40:50 -51.645454 0.584874 BFGS: 21 12:40:50 -51.723970 0.624401 BFGS: 22 12:40:51 -51.808169 0.667300 BFGS: 23 12:40:51 -51.899448 0.713165 BFGS: 24 12:40:52 -51.999311 0.761610 BFGS: 25 12:40:52 -52.109361 0.812253 BFGS: 26 12:40:53 -52.231901 0.871557 BFGS: 27 12:40:53 -52.370193 0.924459 BFGS: 28 12:40:54 -52.523861 0.979032 BFGS: 29 12:40:55 -52.694432 1.034353 BFGS: 30 12:40:55 -52.883291 1.089919 BFGS: 31 12:40:56 -53.091570 1.145325 BFGS: 32 12:40:56 -53.320126 1.200345 BFGS: 33 12:40:57 -53.569574 1.254998 BFGS: 34 12:40:57 -53.840323 1.309599 BFGS: 35 12:40:58 -54.132746 1.364936 BFGS: 36 12:40:59 -54.447365 1.422216 BFGS: 37 12:40:59 -54.785047 1.483249 BFGS: 38 12:41:00 -55.147337 1.550463 BFGS: 39 12:41:01 -55.536814 1.627137 BFGS: 40 12:41:01 -55.957466 1.717443 BFGS: 41 12:41:02 -56.415414 1.827306 BFGS: 42 12:41:02 -56.919658 1.962662 BFGS: 43 12:41:03 -57.483205 2.133777 BFGS: 44 12:41:04 -58.125230 2.353202 BFGS: 45 12:41:04 -58.874404 2.638946 BFGS: 46 12:41:05 -59.774776 3.017732 BFGS: 47 12:41:06 -60.897011 3.528355 BFGS: 48 12:41:07 -62.358047 4.232016 BFGS: 49 12:41:07 -64.363443 5.220212 BFGS: 50 12:41:08 -67.282509 6.598304 BFGS: 51 12:41:09 -71.710901 8.234610 BFGS: 52 12:41:09 -77.153575 8.200845 BFGS: 53 12:41:10 -80.460718 2.717337 BFGS: 54 12:41:10 -80.940786 1.799877 BFGS: 55 12:41:11 -81.290270 1.572819 BFGS: 56 12:41:12 -81.712259 1.839340 BFGS: 57 12:41:12 -82.139067 2.139983 BFGS: 58 12:41:13 -82.574734 2.306616 BFGS: 59 12:41:14 -83.012223 2.398002 BFGS: 60 12:41:14 -83.445839 2.619092 BFGS: 61 12:41:15 -83.871705 2.904143 BFGS: 62 12:41:16 -84.286926 3.186468 BFGS: 63 12:41:17 -84.689486 3.462275 BFGS: 64 12:41:17 -85.077932 3.728363 BFGS: 65 12:41:18 -85.451395 3.982698 BFGS: 66 12:41:19 -85.809446 4.223639 BFGS: 67 12:41:19 -86.152044 4.449978 BFGS: 68 12:41:20 -86.479529 4.660896 BFGS: 69 12:41:21 -86.792619 4.855917 BFGS: 70 12:41:21 -87.092397 5.034954 BFGS: 71 12:41:22 -87.380227 5.198186 BFGS: 72 12:41:23 -87.650744 5.342416 BFGS: 73 12:41:23 -87.907586 5.470003 BFGS: 74 12:41:24 -88.154046 5.583287 BFGS: 75 12:41:24 -88.393012 5.684365 BFGS: 76 12:41:25 -88.626906 5.775631 BFGS: 77 12:41:26 -88.857727 5.859065 BFGS: 78 12:41:26 -89.087058 5.935731 BFGS: 79 12:41:27 -89.316156 6.011320 BFGS: 80 12:41:28 -89.546659 6.083338 BFGS: 81 12:41:28 -89.777071 6.147633 BFGS: 82 12:41:29 -90.009914 6.209580 BFGS: 83 12:41:30 -90.245237 6.269570 BFGS: 84 12:41:30 -90.483177 6.328066 BFGS: 85 12:41:31 -90.723800 6.385358 BFGS: 86 12:41:32 -90.967174 6.441565 BFGS: 87 12:41:32 -91.213262 6.497158 BFGS: 88 12:41:33 -91.462090 6.552154 BFGS: 89 12:41:33 -91.713596 6.606647 BFGS: 90 12:41:34 -91.967727 6.660715 BFGS: 91 12:41:35 -92.224365 6.714143 BFGS: 92 12:41:35 -92.483199 6.767403 BFGS: 93 12:41:36 -92.744493 6.820371 BFGS: 94 12:41:37 -93.007967 6.873006 BFGS: 95 12:41:37 -93.273480 6.925295 BFGS: 96 12:41:38 -93.540917 6.977224 BFGS: 97 12:41:38 -93.810087 7.028931 BFGS: 98 12:41:39 -94.081021 7.080091 BFGS: 99 12:41:40 -94.353555 7.130820 BFGS: 100 12:41:40 -94.627604 7.181129 BFGS: 101 12:41:41 -94.903067 7.230963 BFGS: 102 12:41:42 -95.179883 7.281015 BFGS: 103 12:41:42 -95.457960 7.329857 BFGS: 104 12:41:43 -95.737261 7.381999 BFGS: 105 12:41:43 -96.017701 7.429721 BFGS: 106 12:41:44 -96.299270 7.476917 BFGS: 107 12:41:45 -96.581849 7.523491 BFGS: 108 12:41:45 -96.865532 7.568271 BFGS: 109 12:41:46 -97.149937 7.613489 BFGS: 110 12:41:46 -97.435361 7.658299 BFGS: 111 12:41:47 -97.721495 7.701983 BFGS: 112 12:41:48 -98.008496 7.745282 BFGS: 113 12:41:48 -98.296072 7.787286 BFGS: 114 12:41:49 -98.584766 7.826729 BFGS: 115 12:41:50 -98.874647 7.867021 BFGS: 116 12:41:50 -99.164465 7.905512 BFGS: 117 12:41:51 -99.455074 7.944801 BFGS: 118 12:41:51 -99.745600 7.981281 BFGS: 119 12:41:52 -100.037148 8.018875 BFGS: 120 12:41:53 -100.328560 8.052908 BFGS: 121 12:41:53 -100.621000 8.088788 BFGS: 122 12:41:54 -100.913011 8.248027 BFGS: 123 12:41:54 -101.206094 8.494223 BFGS: 124 12:41:55 -101.498782 8.749647 BFGS: 125 12:41:56 -101.792431 9.005798 BFGS: 126 12:41:56 -102.085803 9.270550 BFGS: 127 12:41:57 -102.380001 9.536830 BFGS: 128 12:41:58 -102.674035 9.811074 BFGS: 129 12:41:58 -102.969793 10.087461 BFGS: 130 12:41:59 -103.263912 10.372262 BFGS: 131 12:41:59 -103.560304 10.658760 BFGS: 132 12:42:00 -103.856111 10.953149 BFGS: 133 12:42:01 -104.152756 11.249968 BFGS: 134 12:42:01 -104.449303 11.554308 BFGS: 135 12:42:02 -104.746494 11.861213 BFGS: 136 12:42:02 -105.043701 12.175535 BFGS: 137 12:42:03 -105.341568 12.492330 BFGS: 138 12:42:04 -105.639490 12.816756 BFGS: 139 12:42:04 -105.938842 13.143154 BFGS: 140 12:42:05 -106.237245 13.478182 BFGS: 141 12:42:05 -106.538103 13.814071 BFGS: 142 12:42:06 -106.837859 14.158786 BFGS: 143 12:42:07 -107.139521 14.503681 BFGS: 144 12:42:07 -107.440527 14.858173 BFGS: 145 12:42:08 -107.743394 15.211272 BFGS: 146 12:42:08 -108.045717 15.575650 BFGS: 147 12:42:09 -108.350150 15.935741 BFGS: 148 12:42:10 -108.653960 16.310043 BFGS: 149 12:42:10 -108.960254 16.676116 BFGS: 150 12:42:11 -109.265793 17.059916 BFGS: 151 12:42:11 -109.574193 17.431589 BFGS: 152 12:42:12 -109.881887 17.823137 BFGS: 153 12:42:13 -110.192646 18.201020 BFGS: 154 12:42:13 -110.503102 18.597732 BFGS: 155 12:42:14 -110.816920 18.981884 BFGS: 156 12:42:14 -111.130625 19.382195 BFGS: 157 12:42:15 -111.448159 19.771289 BFGS: 158 12:42:15 -111.765542 20.173949 BFGS: 159 12:42:16 -112.087869 20.565532 BFGS: 160 12:42:17 -112.408949 20.969912 BFGS: 161 12:42:17 -112.737860 21.360328 BFGS: 162 12:42:18 -113.061585 21.768675 BFGS: 163 12:42:18 -113.400097 22.151941 BFGS: 164 12:42:19 -113.724891 22.564537 BFGS: 165 12:42:20 -114.071121 22.943188 BFGS: 166 12:42:20 -114.403676 23.348020 BFGS: 167 12:42:21 -114.751958 23.731402 BFGS: 168 12:42:22 -115.096724 24.120330 BFGS: 169 12:42:22 -115.451076 24.500641 BFGS: 170 12:42:23 -115.807552 24.875114 BFGS: 171 12:42:24 -116.171385 25.245985 BFGS: 172 12:42:24 -116.540173 25.603864 BFGS: 173 12:42:25 -116.915703 25.961239 BFGS: 174 12:42:26 -117.298287 26.298843 BFGS: 175 12:42:26 -117.687524 26.639200 BFGS: 176 12:42:27 -118.085856 26.951338 BFGS: 177 12:42:28 -118.490715 27.271647 BFGS: 178 12:42:28 -118.907200 27.552298 BFGS: 179 12:42:29 -119.329693 27.849178 BFGS: 180 12:42:30 -119.767018 28.092724 BFGS: 181 12:42:30 -120.209512 28.360709 BFGS: 182 12:42:31 -120.670548 28.563838 BFGS: 183 12:42:31 -121.136663 28.794021 BFGS: 184 12:42:32 -121.624145 28.953671 BFGS: 185 12:42:33 -122.116584 29.138796 BFGS: 186 12:42:33 -122.635141 29.253571 BFGS: 187 12:42:34 -123.159086 29.382300 BFGS: 188 12:42:35 -123.714664 29.444509 BFGS: 189 12:42:35 -124.273158 29.512558 BFGS: 190 12:42:36 -124.872865 29.513136 BFGS: 191 12:42:37 -125.467837 29.516436 BFGS: 192 12:42:37 -126.115204 29.450565 BFGS: 193 12:42:38 -126.753406 29.381124 BFGS: 194 12:42:38 -127.449521 29.249635 BFGS: 195 12:42:39 -128.142282 29.097118 BFGS: 196 12:42:40 -128.889838 28.893463 BFGS: 197 12:42:40 -129.646257 28.654529 BFGS: 198 12:42:41 -130.453351 28.370064 BFGS: 199 12:42:41 -131.277661 28.044318 BFGS: 200 12:42:42 -132.151083 27.675219 BFGS: 201 12:42:43 -133.044692 27.264177 BFGS: 202 12:42:43 -133.987380 26.812904 BFGS: 203 12:42:44 -134.947765 26.321882 BFGS: 204 12:42:44 -135.957518 25.797550 BFGS: 205 12:42:45 -136.975908 25.237250 BFGS: 206 12:42:46 -138.043894 24.657781 BFGS: 207 12:42:47 -139.102629 24.045724 BFGS: 208 12:42:47 -140.210292 23.436523 BFGS: 209 12:42:48 -141.286790 22.795899 BFGS: 210 12:42:48 -142.404198 22.186904 BFGS: 211 12:42:49 -143.475934 21.550133 BFGS: 212 12:42:50 -144.566476 20.965011 BFGS: 213 12:42:51 -145.609784 20.367046 BFGS: 214 12:42:51 -146.645411 19.826595 BFGS: 215 12:42:52 -147.635675 19.291248 BFGS: 216 12:42:53 -148.599002 18.814062 BFGS: 217 12:42:53 -149.521368 18.354316 BFGS: 218 12:42:54 -150.408393 17.948202 BFGS: 219 12:42:54 -151.260298 17.562400 BFGS: 220 12:42:55 -152.084212 17.215337 BFGS: 221 12:42:56 -152.881064 16.885847 BFGS: 222 12:42:57 -153.657843 16.582855 BFGS: 223 12:42:58 -154.417989 16.289511 BFGS: 224 12:42:58 -155.166940 16.009444 BFGS: 225 12:42:59 -155.907562 15.733084 BFGS: 226 12:43:00 -156.642352 15.457052 BFGS: 227 12:43:00 -157.371174 15.176598 BFGS: 228 12:43:01 -158.097075 14.891354 BFGS: 229 12:43:02 -158.818507 14.593160 BFGS: 230 12:43:03 -159.534786 14.285911 BFGS: 231 12:43:03 -160.244357 13.959232 BFGS: 232 12:43:04 -160.945389 13.618413 BFGS: 233 12:43:05 -161.635290 13.249541 BFGS: 234 12:43:06 -162.310774 12.861187 BFGS: 235 12:43:07 -162.967949 12.431657 BFGS: 236 12:43:08 -163.601425 11.977438 BFGS: 237 12:43:08 -164.205971 11.458704 BFGS: 238 12:43:09 -164.773149 10.912446 BFGS: 239 12:43:10 -165.297530 10.249968 BFGS: 240 12:43:11 -165.766832 9.571218 BFGS: 241 12:43:12 -166.183375 8.622093 BFGS: 242 12:43:13 -166.537819 8.060352 BFGS: 243 12:43:14 -166.856512 9.484473 BFGS: 244 12:43:14 -167.212514 8.874669 BFGS: 245 12:43:15 -167.635741 8.808554 BFGS: 246 12:43:16 -168.091025 8.282260 BFGS: 247 12:43:17 -168.544819 7.673559 BFGS: 248 12:43:18 -168.976567 7.004919 BFGS: 249 12:43:19 -169.376634 6.335781 BFGS: 250 12:43:20 -169.742888 5.683831 BFGS: 251 12:43:21 -170.076064 5.059609 BFGS: 252 12:43:21 -170.378241 4.467029 BFGS: 253 12:43:22 -170.651934 3.906733 BFGS: 254 12:43:23 -170.899814 3.380446 BFGS: 255 12:43:24 -171.123830 2.885093 BFGS: 256 12:43:25 -171.326148 2.420930 BFGS: 257 12:43:26 -171.508715 1.986828 BFGS: 258 12:43:27 -171.673281 1.581812 BFGS: 259 12:43:27 -171.821439 1.204995 BFGS: 260 12:43:28 -171.954645 0.855668 BFGS: 261 12:43:29 -172.074240 0.719057 BFGS: 262 12:43:29 -172.181472 0.735374 BFGS: 263 12:43:30 -172.277505 0.770089 BFGS: 264 12:43:31 -172.363426 0.815511 BFGS: 265 12:43:32 -172.440257 0.865752 BFGS: 266 12:43:32 -172.508952 0.916729 BFGS: 267 12:43:33 -172.570410 0.965771 BFGS: 268 12:43:33 -172.625466 1.069971 BFGS: 269 12:43:34 -172.674902 1.210493 BFGS: 270 12:43:34 -172.719439 1.331521 BFGS: 271 12:43:35 -172.759714 1.433858 BFGS: 272 12:43:36 -172.796317 1.518294 BFGS: 273 12:43:36 -172.829824 1.584573 BFGS: 274 12:43:37 -172.860710 1.636903 BFGS: 275 12:43:38 -172.889321 1.672949 BFGS: 276 12:43:38 -172.916009 1.694588 BFGS: 277 12:43:39 -172.941070 1.702505 BFGS: 278 12:43:40 -172.964751 1.697514 BFGS: 279 12:43:40 -172.987261 1.680409 BFGS: 280 12:43:41 -173.008776 1.651947 BFGS: 281 12:43:41 -173.029432 1.612891 BFGS: 282 12:43:42 -173.049342 1.563853 BFGS: 283 12:43:43 -173.068611 1.505542 BFGS: 284 12:43:43 -173.087337 1.438477 BFGS: 285 12:43:44 -173.105579 1.363196 BFGS: 286 12:43:45 -173.123439 1.280231 BFGS: 287 12:43:45 -173.141005 1.189881 BFGS: 288 12:43:46 -173.158382 1.092475 BFGS: 289 12:43:47 -173.175693 0.988253 BFGS: 290 12:43:47 -173.193090 0.877358 BFGS: 291 12:43:48 -173.210751 0.759777 BFGS: 292 12:43:49 -173.228997 0.634292 BFGS: 293 12:43:49 -173.247906 0.561692 BFGS: 294 12:43:50 -173.268017 0.488815 BFGS: 295 12:43:50 -173.289850 0.410338 BFGS: 296 12:43:51 -173.314058 0.440990 BFGS: 297 12:43:51 -173.341290 0.508668 BFGS: 298 12:43:52 -173.366294 0.514079 BFGS: 299 12:43:52 -173.373043 0.407177 BFGS: 300 12:43:53 -173.379109 0.238406 BFGS: 301 12:43:54 -173.382171 0.084465 BFGS: 302 12:43:54 -173.382753 0.031993 BFGS: 303 12:43:55 -173.382801 0.022165 BFGS: 304 12:43:55 -173.382839 0.002994 BFGS: 305 12:43:56 -173.382841 0.004866 BFGS: 306 12:43:56 -173.382841 0.004106 BFGS: 307 12:43:57 -173.382842 0.002995 BFGS: 308 12:43:57 -173.382842 0.001795 BFGS: 309 12:43:58 -173.382842 0.000828 BFGS: 310 12:43:59 -173.382842 0.000369 BFGS: 311 12:43:59 -173.382842 0.000110 BFGS: 312 12:44:00 -173.382842 0.000006 BFGS: 313 12:44:00 -173.382842 0.000002 BFGS: 314 12:44:01 -173.382842 0.000000 BFGS: 315 12:44:01 -173.382842 0.000000 BFGS: 316 12:44:02 -173.382842 0.000000 Minimization converged after 316 steps. Maximum force component: 9.507260359290815e-10 eV/Angstrom Maximum stress component: 6.031537574223577e-11 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 = [[1.08159373e-01 4.04624411e-01 0.00000000e+00] [5.95375589e-01 7.03534962e-01 0.00000000e+00] [2.96465038e-01 8.91840627e-01 2.09309770e-33] [8.91840627e-01 5.95375589e-01 2.74968012e-33] [4.04624411e-01 2.96465038e-01 1.89427439e-34] [7.03534962e-01 1.08159373e-01 2.78897349e-34] [4.04624411e-01 1.08159373e-01 5.00000000e-01] [7.03534962e-01 5.95375589e-01 5.00000000e-01] [8.91840627e-01 2.96465038e-01 5.00000000e-01] [5.95375589e-01 8.91840627e-01 5.00000000e-01] [2.96465038e-01 4.04624411e-01 5.00000000e-01] [1.08159373e-01 7.03534962e-01 5.00000000e-01] [4.86055803e-01 4.04703732e-02 0.00000000e+00] [9.59529627e-01 4.45585430e-01 6.51811692e-35] [5.54414570e-01 5.13944197e-01 4.22394686e-36] [5.13944197e-01 9.59529627e-01 0.00000000e+00] [4.04703732e-02 5.54414570e-01 2.82588841e-35] [4.45585430e-01 4.86055803e-01 0.00000000e+00] [4.04703732e-02 4.86055803e-01 5.00000000e-01] [4.45585430e-01 9.59529627e-01 5.00000000e-01] [5.13944197e-01 5.54414570e-01 5.00000000e-01] [9.59529627e-01 5.13944197e-01 5.00000000e-01] [5.54414570e-01 4.04703732e-02 5.00000000e-01] [4.86055803e-01 4.45585430e-01 5.00000000e-01]] cellpar = Cell([[12.885871157251293, 6.763790249693986e-17, -1.2510625352772162e-35], [-6.442935578625646, 11.159491772072808, -7.6929090612225e-35], [7.693925259109083e-36, 4.329575484013877e-35, 2.148654441261275]]) forces = [[ 2.56335796e-10 3.94286408e-12 -5.29684215e-32] [-1.31582519e-10 2.20021880e-10 1.05936843e-31] [-1.24753278e-10 -2.23964744e-10 1.79058471e-45] [-2.56335796e-10 -3.94286408e-12 -1.05936843e-31] [ 1.31582519e-10 -2.20021880e-10 7.06245620e-32] [ 1.24753278e-10 2.23964744e-10 3.53122810e-32] [-1.24753278e-10 2.23964744e-10 1.76561405e-31] [ 2.56335796e-10 -3.94286408e-12 -1.41249124e-31] [-1.31582519e-10 -2.20021880e-10 3.53122810e-32] [ 1.24753278e-10 -2.23964744e-10 1.54834397e-45] [-2.56335796e-10 3.94286408e-12 -3.53122810e-32] [ 1.31582519e-10 2.20021880e-10 -6.17964917e-32] [-3.02935878e-10 9.22903755e-10 -2.82498248e-31] [-6.47790158e-10 -7.23802043e-10 -5.64996496e-31] [ 9.50726036e-10 -1.99101712e-10 5.61091631e-46] [ 3.02935878e-10 -9.22903755e-10 6.58533874e-45] [ 6.47790158e-10 7.23802043e-10 -6.02424711e-45] [-9.50726036e-10 1.99101712e-10 2.82498248e-31] [ 9.50726036e-10 1.99101712e-10 -2.40717206e-45] [-3.02935878e-10 -9.22903755e-10 7.17356708e-45] [-6.47790158e-10 7.23802043e-10 -2.82498248e-31] [-9.50726036e-10 -1.99101712e-10 2.82498248e-31] [ 3.02935878e-10 9.22903755e-10 5.64996496e-31] [ 6.47790158e-10 -7.23802043e-10 4.76639502e-45]] stress = [-2.53991400e-11 -2.53991400e-11 -6.03153757e-11 -5.48325182e-33 7.01751215e-47 9.98915408e-27] energy per atom = -7.224285083655318 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0