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 11:42:48 -49.904205 1.457135 BFGS: 1 11:42:48 -50.239756 1.433455 BFGS: 2 11:42:48 -50.392005 1.382172 BFGS: 3 11:42:48 -50.465655 1.321559 BFGS: 4 11:42:48 -50.543001 1.243702 BFGS: 5 11:42:48 -50.617119 1.164642 BFGS: 6 11:42:48 -50.689194 1.079555 BFGS: 7 11:42:48 -50.759876 0.994012 BFGS: 8 11:42:48 -50.829401 0.903052 BFGS: 9 11:42:48 -50.897952 0.809216 BFGS: 10 11:42:48 -50.965587 0.712988 BFGS: 11 11:42:48 -51.032373 0.614776 BFGS: 12 11:42:49 -51.098464 0.515098 BFGS: 13 11:42:49 -51.164134 0.460671 BFGS: 14 11:42:49 -51.229782 0.453843 BFGS: 15 11:42:49 -51.295895 0.453228 BFGS: 16 11:42:49 -51.362956 0.469696 BFGS: 17 11:42:49 -51.431289 0.491166 BFGS: 18 11:42:49 -51.500337 0.517768 BFGS: 19 11:42:49 -51.571310 0.549143 BFGS: 20 11:42:49 -51.645454 0.584874 BFGS: 21 11:42:50 -51.723970 0.624401 BFGS: 22 11:42:50 -51.808169 0.667300 BFGS: 23 11:42:50 -51.899448 0.713165 BFGS: 24 11:42:50 -51.999311 0.761610 BFGS: 25 11:42:50 -52.109361 0.812253 BFGS: 26 11:42:50 -52.231901 0.871557 BFGS: 27 11:42:50 -52.370193 0.924459 BFGS: 28 11:42:50 -52.523861 0.979032 BFGS: 29 11:42:51 -52.694432 1.034353 BFGS: 30 11:42:51 -52.883291 1.089919 BFGS: 31 11:42:51 -53.091570 1.145325 BFGS: 32 11:42:51 -53.320126 1.200345 BFGS: 33 11:42:51 -53.569574 1.254998 BFGS: 34 11:42:51 -53.840323 1.309599 BFGS: 35 11:42:51 -54.132746 1.364936 BFGS: 36 11:42:51 -54.447365 1.422216 BFGS: 37 11:42:51 -54.785047 1.483249 BFGS: 38 11:42:51 -55.147337 1.550463 BFGS: 39 11:42:51 -55.536814 1.627137 BFGS: 40 11:42:51 -55.957466 1.717443 BFGS: 41 11:42:52 -56.415414 1.827306 BFGS: 42 11:42:52 -56.919658 1.962662 BFGS: 43 11:42:52 -57.483205 2.133777 BFGS: 44 11:42:52 -58.125230 2.353202 BFGS: 45 11:42:52 -58.874404 2.638946 BFGS: 46 11:42:52 -59.774776 3.017732 BFGS: 47 11:42:52 -60.897011 3.528355 BFGS: 48 11:42:53 -62.358047 4.232016 BFGS: 49 11:42:53 -64.363443 5.220212 BFGS: 50 11:42:53 -67.282509 6.598304 BFGS: 51 11:42:53 -71.710901 8.234610 BFGS: 52 11:42:53 -77.153575 8.200845 BFGS: 53 11:42:53 -80.460718 2.717337 BFGS: 54 11:42:53 -80.940786 1.799877 BFGS: 55 11:42:53 -81.290270 1.572819 BFGS: 56 11:42:53 -81.712259 1.839340 BFGS: 57 11:42:54 -82.139067 2.139983 BFGS: 58 11:42:54 -82.574734 2.306616 BFGS: 59 11:42:54 -83.012223 2.398002 BFGS: 60 11:42:54 -83.445839 2.619092 BFGS: 61 11:42:54 -83.871705 2.904143 BFGS: 62 11:42:54 -84.286926 3.186468 BFGS: 63 11:42:54 -84.689486 3.462275 BFGS: 64 11:42:54 -85.077932 3.728363 BFGS: 65 11:42:54 -85.451395 3.982698 BFGS: 66 11:42:55 -85.809446 4.223639 BFGS: 67 11:42:55 -86.152044 4.449978 BFGS: 68 11:42:55 -86.479529 4.660896 BFGS: 69 11:42:55 -86.792619 4.855917 BFGS: 70 11:42:55 -87.092397 5.034954 BFGS: 71 11:42:55 -87.380227 5.198186 BFGS: 72 11:42:55 -87.650744 5.342416 BFGS: 73 11:42:55 -87.907586 5.470003 BFGS: 74 11:42:55 -88.154046 5.583287 BFGS: 75 11:42:56 -88.393012 5.684365 BFGS: 76 11:42:56 -88.626906 5.775631 BFGS: 77 11:42:56 -88.857727 5.859065 BFGS: 78 11:42:56 -89.087058 5.935731 BFGS: 79 11:42:56 -89.316156 6.011320 BFGS: 80 11:42:56 -89.546659 6.083338 BFGS: 81 11:42:56 -89.777071 6.147633 BFGS: 82 11:42:56 -90.009914 6.209580 BFGS: 83 11:42:56 -90.245237 6.269570 BFGS: 84 11:42:57 -90.483177 6.328066 BFGS: 85 11:42:57 -90.723800 6.385358 BFGS: 86 11:42:57 -90.967174 6.441565 BFGS: 87 11:42:57 -91.213262 6.497158 BFGS: 88 11:42:57 -91.462090 6.552154 BFGS: 89 11:42:57 -91.713596 6.606647 BFGS: 90 11:42:57 -91.967727 6.660715 BFGS: 91 11:42:57 -92.224365 6.714143 BFGS: 92 11:42:57 -92.483199 6.767403 BFGS: 93 11:42:58 -92.744493 6.820371 BFGS: 94 11:42:58 -93.007967 6.873006 BFGS: 95 11:42:58 -93.273480 6.925295 BFGS: 96 11:42:58 -93.540917 6.977224 BFGS: 97 11:42:58 -93.810087 7.028931 BFGS: 98 11:42:58 -94.081021 7.080091 BFGS: 99 11:42:58 -94.353555 7.130820 BFGS: 100 11:42:58 -94.627604 7.181129 BFGS: 101 11:42:58 -94.903067 7.230963 BFGS: 102 11:42:58 -95.179883 7.281015 BFGS: 103 11:42:59 -95.457960 7.329857 BFGS: 104 11:42:59 -95.737261 7.381999 BFGS: 105 11:42:59 -96.017701 7.429721 BFGS: 106 11:42:59 -96.299270 7.476917 BFGS: 107 11:42:59 -96.581849 7.523491 BFGS: 108 11:42:59 -96.865532 7.568271 BFGS: 109 11:42:59 -97.149937 7.613489 BFGS: 110 11:42:59 -97.435361 7.658299 BFGS: 111 11:42:59 -97.721495 7.701983 BFGS: 112 11:42:59 -98.008496 7.745282 BFGS: 113 11:43:00 -98.296072 7.787286 BFGS: 114 11:43:00 -98.584766 7.826729 BFGS: 115 11:43:00 -98.874647 7.867021 BFGS: 116 11:43:00 -99.164465 7.905512 BFGS: 117 11:43:00 -99.455074 7.944801 BFGS: 118 11:43:00 -99.745600 7.981281 BFGS: 119 11:43:00 -100.037148 8.018875 BFGS: 120 11:43:01 -100.328560 8.052908 BFGS: 121 11:43:01 -100.621000 8.088788 BFGS: 122 11:43:01 -100.913011 8.248027 BFGS: 123 11:43:01 -101.206094 8.494223 BFGS: 124 11:43:01 -101.498782 8.749647 BFGS: 125 11:43:01 -101.792431 9.005798 BFGS: 126 11:43:01 -102.085803 9.270550 BFGS: 127 11:43:01 -102.380001 9.536830 BFGS: 128 11:43:01 -102.674035 9.811074 BFGS: 129 11:43:02 -102.969793 10.087461 BFGS: 130 11:43:02 -103.263912 10.372262 BFGS: 131 11:43:02 -103.560304 10.658760 BFGS: 132 11:43:02 -103.856111 10.953149 BFGS: 133 11:43:02 -104.152756 11.249968 BFGS: 134 11:43:02 -104.449303 11.554308 BFGS: 135 11:43:02 -104.746494 11.861213 BFGS: 136 11:43:02 -105.043701 12.175535 BFGS: 137 11:43:03 -105.341568 12.492330 BFGS: 138 11:43:03 -105.639490 12.816756 BFGS: 139 11:43:03 -105.938842 13.143154 BFGS: 140 11:43:03 -106.237245 13.478182 BFGS: 141 11:43:03 -106.538103 13.814071 BFGS: 142 11:43:03 -106.837859 14.158786 BFGS: 143 11:43:03 -107.139521 14.503681 BFGS: 144 11:43:03 -107.440527 14.858173 BFGS: 145 11:43:03 -107.743394 15.211272 BFGS: 146 11:43:03 -108.045717 15.575650 BFGS: 147 11:43:04 -108.350150 15.935741 BFGS: 148 11:43:04 -108.653960 16.310043 BFGS: 149 11:43:04 -108.960254 16.676116 BFGS: 150 11:43:04 -109.265793 17.059916 BFGS: 151 11:43:04 -109.574193 17.431589 BFGS: 152 11:43:04 -109.881887 17.823137 BFGS: 153 11:43:04 -110.192646 18.201020 BFGS: 154 11:43:04 -110.503102 18.597732 BFGS: 155 11:43:04 -110.816920 18.981884 BFGS: 156 11:43:05 -111.130625 19.382195 BFGS: 157 11:43:05 -111.448159 19.771289 BFGS: 158 11:43:05 -111.765542 20.173949 BFGS: 159 11:43:05 -112.087869 20.565532 BFGS: 160 11:43:05 -112.408949 20.969912 BFGS: 161 11:43:05 -112.737860 21.360328 BFGS: 162 11:43:05 -113.061585 21.768675 BFGS: 163 11:43:05 -113.400097 22.151941 BFGS: 164 11:43:06 -113.724891 22.564537 BFGS: 165 11:43:06 -114.071121 22.943188 BFGS: 166 11:43:06 -114.403676 23.348020 BFGS: 167 11:43:06 -114.751958 23.731402 BFGS: 168 11:43:06 -115.096724 24.120330 BFGS: 169 11:43:06 -115.451076 24.500641 BFGS: 170 11:43:06 -115.807552 24.875114 BFGS: 171 11:43:06 -116.171385 25.245985 BFGS: 172 11:43:06 -116.540173 25.603864 BFGS: 173 11:43:07 -116.915703 25.961239 BFGS: 174 11:43:07 -117.298287 26.298843 BFGS: 175 11:43:07 -117.687524 26.639200 BFGS: 176 11:43:07 -118.085856 26.951338 BFGS: 177 11:43:07 -118.490715 27.271647 BFGS: 178 11:43:07 -118.907200 27.552298 BFGS: 179 11:43:07 -119.329693 27.849178 BFGS: 180 11:43:07 -119.767018 28.092724 BFGS: 181 11:43:07 -120.209512 28.360709 BFGS: 182 11:43:08 -120.670548 28.563838 BFGS: 183 11:43:08 -121.136663 28.794021 BFGS: 184 11:43:08 -121.624145 28.953671 BFGS: 185 11:43:08 -122.116584 29.138796 BFGS: 186 11:43:08 -122.635141 29.253571 BFGS: 187 11:43:08 -123.159086 29.382300 BFGS: 188 11:43:08 -123.714664 29.444509 BFGS: 189 11:43:08 -124.273158 29.512558 BFGS: 190 11:43:08 -124.872865 29.513136 BFGS: 191 11:43:08 -125.467837 29.516436 BFGS: 192 11:43:08 -126.115204 29.450565 BFGS: 193 11:43:08 -126.753406 29.381124 BFGS: 194 11:43:09 -127.449521 29.249635 BFGS: 195 11:43:09 -128.142282 29.097118 BFGS: 196 11:43:09 -128.889838 28.893463 BFGS: 197 11:43:09 -129.646257 28.654529 BFGS: 198 11:43:09 -130.453351 28.370064 BFGS: 199 11:43:09 -131.277661 28.044318 BFGS: 200 11:43:09 -132.151083 27.675219 BFGS: 201 11:43:09 -133.044692 27.264177 BFGS: 202 11:43:09 -133.987380 26.812904 BFGS: 203 11:43:09 -134.947765 26.321882 BFGS: 204 11:43:09 -135.957518 25.797550 BFGS: 205 11:43:09 -136.975908 25.237249 BFGS: 206 11:43:10 -138.043894 24.657781 BFGS: 207 11:43:10 -139.102629 24.045724 BFGS: 208 11:43:10 -140.210292 23.436523 BFGS: 209 11:43:10 -141.286790 22.795899 BFGS: 210 11:43:10 -142.404198 22.186904 BFGS: 211 11:43:10 -143.475934 21.550133 BFGS: 212 11:43:10 -144.566476 20.965010 BFGS: 213 11:43:10 -145.609784 20.367046 BFGS: 214 11:43:10 -146.645411 19.826595 BFGS: 215 11:43:10 -147.635675 19.291248 BFGS: 216 11:43:10 -148.599002 18.814062 BFGS: 217 11:43:11 -149.521368 18.354316 BFGS: 218 11:43:11 -150.408393 17.948202 BFGS: 219 11:43:11 -151.260298 17.562400 BFGS: 220 11:43:11 -152.084212 17.215337 BFGS: 221 11:43:11 -152.881064 16.885847 BFGS: 222 11:43:11 -153.657843 16.582855 BFGS: 223 11:43:11 -154.417989 16.289511 BFGS: 224 11:43:11 -155.166940 16.009444 BFGS: 225 11:43:12 -155.907562 15.733084 BFGS: 226 11:43:12 -156.642352 15.457052 BFGS: 227 11:43:12 -157.371174 15.176598 BFGS: 228 11:43:12 -158.097076 14.891353 BFGS: 229 11:43:12 -158.818507 14.593160 BFGS: 230 11:43:12 -159.534786 14.285911 BFGS: 231 11:43:12 -160.244357 13.959232 BFGS: 232 11:43:12 -160.945389 13.618413 BFGS: 233 11:43:12 -161.635290 13.249541 BFGS: 234 11:43:13 -162.310774 12.861187 BFGS: 235 11:43:13 -162.967949 12.431657 BFGS: 236 11:43:13 -163.601425 11.977438 BFGS: 237 11:43:13 -164.205971 11.458704 BFGS: 238 11:43:13 -164.773149 10.912446 BFGS: 239 11:43:13 -165.297530 10.249968 BFGS: 240 11:43:13 -165.766832 9.571218 BFGS: 241 11:43:13 -166.183375 8.622093 BFGS: 242 11:43:14 -166.537819 8.060352 BFGS: 243 11:43:14 -166.856512 9.484472 BFGS: 244 11:43:14 -167.212514 8.874669 BFGS: 245 11:43:14 -167.635741 8.808554 BFGS: 246 11:43:14 -168.091025 8.282260 BFGS: 247 11:43:14 -168.544819 7.673559 BFGS: 248 11:43:14 -168.976567 7.004919 BFGS: 249 11:43:14 -169.376634 6.335781 BFGS: 250 11:43:15 -169.742888 5.683831 BFGS: 251 11:43:15 -170.076065 5.059609 BFGS: 252 11:43:15 -170.378241 4.467029 BFGS: 253 11:43:15 -170.651934 3.906733 BFGS: 254 11:43:15 -170.899814 3.380446 BFGS: 255 11:43:15 -171.123830 2.885093 BFGS: 256 11:43:15 -171.326148 2.420930 BFGS: 257 11:43:15 -171.508715 1.986828 BFGS: 258 11:43:16 -171.673281 1.581812 BFGS: 259 11:43:16 -171.821439 1.204995 BFGS: 260 11:43:16 -171.954645 0.855668 BFGS: 261 11:43:16 -172.074240 0.719057 BFGS: 262 11:43:16 -172.181472 0.735375 BFGS: 263 11:43:16 -172.277505 0.770089 BFGS: 264 11:43:16 -172.363426 0.815511 BFGS: 265 11:43:16 -172.440257 0.865752 BFGS: 266 11:43:16 -172.508952 0.916729 BFGS: 267 11:43:17 -172.570410 0.965771 BFGS: 268 11:43:17 -172.625466 1.069971 BFGS: 269 11:43:17 -172.674902 1.210493 BFGS: 270 11:43:17 -172.719439 1.331521 BFGS: 271 11:43:17 -172.759714 1.433858 BFGS: 272 11:43:17 -172.796317 1.518294 BFGS: 273 11:43:17 -172.829824 1.584573 BFGS: 274 11:43:17 -172.860710 1.636903 BFGS: 275 11:43:17 -172.889321 1.672949 BFGS: 276 11:43:17 -172.916009 1.694588 BFGS: 277 11:43:18 -172.941070 1.702505 BFGS: 278 11:43:18 -172.964751 1.697514 BFGS: 279 11:43:18 -172.987261 1.680409 BFGS: 280 11:43:18 -173.008776 1.651947 BFGS: 281 11:43:18 -173.029432 1.612891 BFGS: 282 11:43:18 -173.049342 1.563853 BFGS: 283 11:43:18 -173.068611 1.505542 BFGS: 284 11:43:18 -173.087337 1.438477 BFGS: 285 11:43:18 -173.105579 1.363196 BFGS: 286 11:43:18 -173.123439 1.280231 BFGS: 287 11:43:18 -173.141005 1.189881 BFGS: 288 11:43:19 -173.158382 1.092475 BFGS: 289 11:43:19 -173.175693 0.988253 BFGS: 290 11:43:19 -173.193090 0.877358 BFGS: 291 11:43:19 -173.210751 0.759777 BFGS: 292 11:43:19 -173.228997 0.634292 BFGS: 293 11:43:19 -173.247906 0.561692 BFGS: 294 11:43:19 -173.268017 0.488815 BFGS: 295 11:43:19 -173.289850 0.410338 BFGS: 296 11:43:19 -173.314058 0.440990 BFGS: 297 11:43:19 -173.341290 0.508668 BFGS: 298 11:43:20 -173.366294 0.514079 BFGS: 299 11:43:20 -173.373043 0.407177 BFGS: 300 11:43:20 -173.379109 0.238406 BFGS: 301 11:43:20 -173.382171 0.084465 BFGS: 302 11:43:20 -173.382753 0.031993 BFGS: 303 11:43:20 -173.382801 0.022165 BFGS: 304 11:43:20 -173.382839 0.002994 BFGS: 305 11:43:20 -173.382841 0.004866 BFGS: 306 11:43:20 -173.382841 0.004106 BFGS: 307 11:43:20 -173.382842 0.002995 BFGS: 308 11:43:20 -173.382842 0.001795 BFGS: 309 11:43:20 -173.382842 0.000828 BFGS: 310 11:43:20 -173.382842 0.000369 BFGS: 311 11:43:20 -173.382842 0.000110 BFGS: 312 11:43:20 -173.382842 0.000006 BFGS: 313 11:43:20 -173.382842 0.000002 BFGS: 314 11:43:21 -173.382842 0.000000 BFGS: 315 11:43:21 -173.382842 0.000000 BFGS: 316 11:43:21 -173.382842 0.000000 Minimization converged after 316 steps. Maximum force component: 9.507872283590454e-10 eV/Angstrom Maximum stress component: 6.031599681862943e-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 3.59163210e-34] [2.96465038e-01 8.91840627e-01 1.38376968e-33] [8.91840627e-01 5.95375589e-01 4.13736336e-34] [4.04624411e-01 2.96465038e-01 0.00000000e+00] [7.03534962e-01 1.08159373e-01 0.00000000e+00] [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 1.79908569e-35] [9.59529627e-01 4.45585430e-01 4.24573282e-35] [5.54414570e-01 5.13944197e-01 0.00000000e+00] [5.13944197e-01 9.59529627e-01 8.75523422e-35] [4.04703732e-02 5.54414570e-01 0.00000000e+00] [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([[12.8858711572513, -4.140005561482519e-18, -1.5850938220201356e-35], [-6.44293557862565, 11.159491772072808, 1.9710300626245972e-35], [1.1846708113707642e-35, 6.115417834240462e-36, 2.148654441261275]]) forces = [[ 2.56292877e-10 3.94848120e-12 -3.11096686e-46] [-1.31565923e-10 2.19981901e-10 1.41249124e-31] [-1.24726953e-10 -2.23930383e-10 -7.06245620e-32] [-2.56292877e-10 -3.94848120e-12 -1.41249124e-31] [ 1.31565923e-10 -2.19981901e-10 1.41249124e-31] [ 1.24726953e-10 2.23930383e-10 8.30517779e-47] [-1.24726953e-10 2.23930383e-10 1.41249124e-31] [ 2.56292877e-10 -3.94848120e-12 -1.05936843e-31] [-1.31565923e-10 -2.19981901e-10 1.41249124e-31] [ 1.24726953e-10 -2.23930383e-10 7.06245620e-32] [-2.56292877e-10 3.94848120e-12 -1.41249124e-31] [ 1.31565923e-10 2.19981901e-10 7.06245620e-32] [-3.03100979e-10 9.22879093e-10 1.34743926e-45] [-6.47686250e-10 -7.23932694e-10 3.22208633e-47] [ 9.50787228e-10 -1.98946399e-10 1.12999299e-30] [ 3.03100979e-10 -9.22879093e-10 1.12999299e-30] [ 6.47686250e-10 7.23932694e-10 -1.12999299e-30] [-9.50787228e-10 1.98946399e-10 1.37966012e-45] [ 9.50787228e-10 1.98946399e-10 -1.12999299e-30] [-3.03100979e-10 -9.22879093e-10 1.12999299e-30] [-6.47686250e-10 7.23932694e-10 5.64996496e-31] [-9.50787228e-10 -1.98946399e-10 -5.64996496e-31] [ 3.03100979e-10 9.22879093e-10 6.01748905e-46] [ 6.47686250e-10 -7.23932694e-10 -1.69498949e-30]] stress = [-2.53986672e-11 -2.53986672e-11 -6.03159968e-11 3.03797128e-46 -1.18715884e-33 -3.20825729e-27] energy per atom = -7.224285083655309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0