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 15:29:53 -49.904205 1.4571 BFGS: 1 15:29:53 -50.239756 1.4335 BFGS: 2 15:29:53 -50.392005 1.3822 BFGS: 3 15:29:53 -50.465655 1.3216 BFGS: 4 15:29:54 -50.543001 1.2437 BFGS: 5 15:29:54 -50.617119 1.1646 BFGS: 6 15:29:54 -50.689194 1.0796 BFGS: 7 15:29:54 -50.759876 0.9940 BFGS: 8 15:29:54 -50.829401 0.9031 BFGS: 9 15:29:54 -50.897952 0.8092 BFGS: 10 15:29:54 -50.965587 0.7130 BFGS: 11 15:29:54 -51.032373 0.6148 BFGS: 12 15:29:54 -51.098464 0.5151 BFGS: 13 15:29:54 -51.164134 0.4607 BFGS: 14 15:29:54 -51.229782 0.4538 BFGS: 15 15:29:54 -51.295895 0.4532 BFGS: 16 15:29:54 -51.362956 0.4697 BFGS: 17 15:29:55 -51.431289 0.4912 BFGS: 18 15:29:55 -51.500337 0.5178 BFGS: 19 15:29:55 -51.571310 0.5491 BFGS: 20 15:29:55 -51.645454 0.5849 BFGS: 21 15:29:55 -51.723970 0.6244 BFGS: 22 15:29:55 -51.808169 0.6673 BFGS: 23 15:29:55 -51.899448 0.7132 BFGS: 24 15:29:55 -51.999311 0.7616 BFGS: 25 15:29:55 -52.109361 0.8123 BFGS: 26 15:29:55 -52.231901 0.8716 BFGS: 27 15:29:55 -52.370193 0.9245 BFGS: 28 15:29:55 -52.523861 0.9790 BFGS: 29 15:29:55 -52.694432 1.0344 BFGS: 30 15:29:56 -52.883291 1.0899 BFGS: 31 15:29:56 -53.091570 1.1453 BFGS: 32 15:29:56 -53.320126 1.2003 BFGS: 33 15:29:56 -53.569574 1.2550 BFGS: 34 15:29:56 -53.840323 1.3096 BFGS: 35 15:29:56 -54.132746 1.3649 BFGS: 36 15:29:56 -54.447365 1.4222 BFGS: 37 15:29:56 -54.785047 1.4832 BFGS: 38 15:29:56 -55.147337 1.5505 BFGS: 39 15:29:56 -55.536814 1.6271 BFGS: 40 15:29:56 -55.957466 1.7174 BFGS: 41 15:29:56 -56.415414 1.8273 BFGS: 42 15:29:57 -56.919658 1.9627 BFGS: 43 15:29:57 -57.483205 2.1338 BFGS: 44 15:29:57 -58.125230 2.3532 BFGS: 45 15:29:57 -58.874404 2.6389 BFGS: 46 15:29:57 -59.774776 3.0177 BFGS: 47 15:29:57 -60.897011 3.5284 BFGS: 48 15:29:57 -62.358047 4.2320 BFGS: 49 15:29:57 -64.363443 5.2202 BFGS: 50 15:29:57 -67.282509 6.5983 BFGS: 51 15:29:58 -71.710901 8.2346 BFGS: 52 15:29:58 -77.153575 8.2008 BFGS: 53 15:29:58 -80.460718 2.7173 BFGS: 54 15:29:58 -80.940786 1.7999 BFGS: 55 15:29:58 -81.290270 1.5728 BFGS: 56 15:29:58 -81.712259 1.8393 BFGS: 57 15:29:58 -82.139067 2.1400 BFGS: 58 15:29:59 -82.574734 2.3066 BFGS: 59 15:29:59 -83.012223 2.3980 BFGS: 60 15:29:59 -83.445839 2.6191 BFGS: 61 15:29:59 -83.871705 2.9041 BFGS: 62 15:29:59 -84.286926 3.1865 BFGS: 63 15:29:59 -84.689486 3.4623 BFGS: 64 15:29:59 -85.077932 3.7284 BFGS: 65 15:29:59 -85.451395 3.9827 BFGS: 66 15:30:00 -85.809446 4.2236 BFGS: 67 15:30:00 -86.152044 4.4500 BFGS: 68 15:30:00 -86.479529 4.6609 BFGS: 69 15:30:00 -86.792619 4.8559 BFGS: 70 15:30:00 -87.092397 5.0350 BFGS: 71 15:30:00 -87.380227 5.1982 BFGS: 72 15:30:00 -87.650744 5.3424 BFGS: 73 15:30:00 -87.907586 5.4700 BFGS: 74 15:30:01 -88.154046 5.5833 BFGS: 75 15:30:01 -88.393012 5.6844 BFGS: 76 15:30:01 -88.626906 5.7756 BFGS: 77 15:30:01 -88.857727 5.8591 BFGS: 78 15:30:01 -89.087058 5.9357 BFGS: 79 15:30:01 -89.316156 6.0113 BFGS: 80 15:30:01 -89.546659 6.0833 BFGS: 81 15:30:01 -89.777071 6.1476 BFGS: 82 15:30:02 -90.009914 6.2096 BFGS: 83 15:30:02 -90.245237 6.2696 BFGS: 84 15:30:02 -90.483177 6.3281 BFGS: 85 15:30:02 -90.723800 6.3854 BFGS: 86 15:30:02 -90.967174 6.4416 BFGS: 87 15:30:02 -91.213262 6.4972 BFGS: 88 15:30:02 -91.462090 6.5522 BFGS: 89 15:30:02 -91.713596 6.6066 BFGS: 90 15:30:03 -91.967727 6.6607 BFGS: 91 15:30:03 -92.224365 6.7141 BFGS: 92 15:30:03 -92.483199 6.7674 BFGS: 93 15:30:03 -92.744493 6.8204 BFGS: 94 15:30:03 -93.007967 6.8730 BFGS: 95 15:30:03 -93.273480 6.9253 BFGS: 96 15:30:03 -93.540917 6.9772 BFGS: 97 15:30:03 -93.810087 7.0289 BFGS: 98 15:30:03 -94.081021 7.0801 BFGS: 99 15:30:04 -94.353555 7.1308 BFGS: 100 15:30:04 -94.627604 7.1811 BFGS: 101 15:30:04 -94.903067 7.2310 BFGS: 102 15:30:04 -95.179883 7.2810 BFGS: 103 15:30:04 -95.457960 7.3299 BFGS: 104 15:30:04 -95.737261 7.3820 BFGS: 105 15:30:04 -96.017701 7.4297 BFGS: 106 15:30:04 -96.299270 7.4769 BFGS: 107 15:30:05 -96.581849 7.5235 BFGS: 108 15:30:05 -96.865532 7.5683 BFGS: 109 15:30:05 -97.149937 7.6135 BFGS: 110 15:30:05 -97.435361 7.6583 BFGS: 111 15:30:05 -97.721495 7.7020 BFGS: 112 15:30:05 -98.008496 7.7453 BFGS: 113 15:30:05 -98.296072 7.7873 BFGS: 114 15:30:05 -98.584766 7.8267 BFGS: 115 15:30:05 -98.874647 7.8670 BFGS: 116 15:30:06 -99.164465 7.9055 BFGS: 117 15:30:06 -99.455074 7.9448 BFGS: 118 15:30:06 -99.745600 7.9813 BFGS: 119 15:30:06 -100.037148 8.0189 BFGS: 120 15:30:06 -100.328560 8.0529 BFGS: 121 15:30:06 -100.621000 8.0888 BFGS: 122 15:30:06 -100.913011 8.2480 BFGS: 123 15:30:06 -101.206094 8.4942 BFGS: 124 15:30:06 -101.498782 8.7496 BFGS: 125 15:30:07 -101.792431 9.0058 BFGS: 126 15:30:07 -102.085803 9.2706 BFGS: 127 15:30:07 -102.380001 9.5368 BFGS: 128 15:30:07 -102.674035 9.8111 BFGS: 129 15:30:07 -102.969793 10.0875 BFGS: 130 15:30:07 -103.263912 10.3723 BFGS: 131 15:30:07 -103.560304 10.6588 BFGS: 132 15:30:07 -103.856111 10.9531 BFGS: 133 15:30:07 -104.152756 11.2500 BFGS: 134 15:30:08 -104.449303 11.5543 BFGS: 135 15:30:08 -104.746494 11.8612 BFGS: 136 15:30:08 -105.043701 12.1755 BFGS: 137 15:30:08 -105.341568 12.4923 BFGS: 138 15:30:08 -105.639490 12.8168 BFGS: 139 15:30:08 -105.938842 13.1432 BFGS: 140 15:30:08 -106.237245 13.4782 BFGS: 141 15:30:08 -106.538103 13.8141 BFGS: 142 15:30:09 -106.837859 14.1588 BFGS: 143 15:30:09 -107.139521 14.5037 BFGS: 144 15:30:09 -107.440527 14.8582 BFGS: 145 15:30:09 -107.743394 15.2113 BFGS: 146 15:30:09 -108.045717 15.5756 BFGS: 147 15:30:09 -108.350150 15.9357 BFGS: 148 15:30:09 -108.653960 16.3100 BFGS: 149 15:30:09 -108.960254 16.6761 BFGS: 150 15:30:09 -109.265793 17.0599 BFGS: 151 15:30:10 -109.574193 17.4316 BFGS: 152 15:30:10 -109.881887 17.8231 BFGS: 153 15:30:10 -110.192646 18.2010 BFGS: 154 15:30:10 -110.503102 18.5977 BFGS: 155 15:30:10 -110.816920 18.9819 BFGS: 156 15:30:10 -111.130625 19.3822 BFGS: 157 15:30:10 -111.448159 19.7713 BFGS: 158 15:30:10 -111.765542 20.1739 BFGS: 159 15:30:10 -112.087869 20.5655 BFGS: 160 15:30:11 -112.408949 20.9699 BFGS: 161 15:30:11 -112.737860 21.3603 BFGS: 162 15:30:11 -113.061585 21.7687 BFGS: 163 15:30:11 -113.400097 22.1519 BFGS: 164 15:30:11 -113.724891 22.5645 BFGS: 165 15:30:11 -114.071121 22.9432 BFGS: 166 15:30:11 -114.403676 23.3480 BFGS: 167 15:30:11 -114.751958 23.7314 BFGS: 168 15:30:12 -115.096724 24.1203 BFGS: 169 15:30:12 -115.451076 24.5006 BFGS: 170 15:30:12 -115.807552 24.8751 BFGS: 171 15:30:12 -116.171385 25.2460 BFGS: 172 15:30:12 -116.540173 25.6039 BFGS: 173 15:30:12 -116.915703 25.9612 BFGS: 174 15:30:12 -117.298287 26.2988 BFGS: 175 15:30:12 -117.687524 26.6392 BFGS: 176 15:30:13 -118.085856 26.9513 BFGS: 177 15:30:13 -118.490715 27.2716 BFGS: 178 15:30:13 -118.907200 27.5523 BFGS: 179 15:30:13 -119.329693 27.8492 BFGS: 180 15:30:13 -119.767018 28.0927 BFGS: 181 15:30:13 -120.209512 28.3607 BFGS: 182 15:30:13 -120.670548 28.5638 BFGS: 183 15:30:13 -121.136663 28.7940 BFGS: 184 15:30:14 -121.624145 28.9537 BFGS: 185 15:30:14 -122.116584 29.1388 BFGS: 186 15:30:14 -122.635141 29.2536 BFGS: 187 15:30:14 -123.159086 29.3823 BFGS: 188 15:30:14 -123.714664 29.4445 BFGS: 189 15:30:14 -124.273158 29.5126 BFGS: 190 15:30:14 -124.872865 29.5131 BFGS: 191 15:30:15 -125.467837 29.5164 BFGS: 192 15:30:15 -126.115204 29.4506 BFGS: 193 15:30:15 -126.753406 29.3811 BFGS: 194 15:30:15 -127.449521 29.2496 BFGS: 195 15:30:15 -128.142282 29.0971 BFGS: 196 15:30:15 -128.889838 28.8935 BFGS: 197 15:30:15 -129.646257 28.6545 BFGS: 198 15:30:15 -130.453351 28.3701 BFGS: 199 15:30:16 -131.277661 28.0443 BFGS: 200 15:30:16 -132.151083 27.6752 BFGS: 201 15:30:16 -133.044692 27.2642 BFGS: 202 15:30:16 -133.987380 26.8129 BFGS: 203 15:30:16 -134.947765 26.3219 BFGS: 204 15:30:16 -135.957518 25.7976 BFGS: 205 15:30:16 -136.975908 25.2372 BFGS: 206 15:30:16 -138.043894 24.6578 BFGS: 207 15:30:17 -139.102629 24.0457 BFGS: 208 15:30:17 -140.210292 23.4365 BFGS: 209 15:30:17 -141.286790 22.7959 BFGS: 210 15:30:17 -142.404198 22.1869 BFGS: 211 15:30:17 -143.475934 21.5501 BFGS: 212 15:30:17 -144.566476 20.9650 BFGS: 213 15:30:17 -145.609784 20.3670 BFGS: 214 15:30:17 -146.645411 19.8266 BFGS: 215 15:30:18 -147.635675 19.2912 BFGS: 216 15:30:18 -148.599002 18.8141 BFGS: 217 15:30:18 -149.521368 18.3543 BFGS: 218 15:30:18 -150.408393 17.9482 BFGS: 219 15:30:18 -151.260298 17.5624 BFGS: 220 15:30:18 -152.084212 17.2153 BFGS: 221 15:30:18 -152.881064 16.8858 BFGS: 222 15:30:19 -153.657843 16.5829 BFGS: 223 15:30:19 -154.417989 16.2895 BFGS: 224 15:30:19 -155.166940 16.0094 BFGS: 225 15:30:19 -155.907562 15.7331 BFGS: 226 15:30:19 -156.642352 15.4571 BFGS: 227 15:30:19 -157.371174 15.1766 BFGS: 228 15:30:19 -158.097075 14.8914 BFGS: 229 15:30:19 -158.818507 14.5932 BFGS: 230 15:30:20 -159.534786 14.2859 BFGS: 231 15:30:20 -160.244357 13.9592 BFGS: 232 15:30:20 -160.945389 13.6184 BFGS: 233 15:30:20 -161.635290 13.2495 BFGS: 234 15:30:20 -162.310774 12.8612 BFGS: 235 15:30:20 -162.967949 12.4317 BFGS: 236 15:30:20 -163.601425 11.9774 BFGS: 237 15:30:21 -164.205971 11.4587 BFGS: 238 15:30:21 -164.773149 10.9124 BFGS: 239 15:30:21 -165.297530 10.2500 BFGS: 240 15:30:21 -165.766832 9.5712 BFGS: 241 15:30:21 -166.183375 8.6221 BFGS: 242 15:30:21 -166.537819 8.0604 BFGS: 243 15:30:21 -166.856512 9.4845 BFGS: 244 15:30:22 -167.212514 8.8747 BFGS: 245 15:30:22 -167.635741 8.8086 BFGS: 246 15:30:22 -168.091025 8.2823 BFGS: 247 15:30:22 -168.544819 7.6736 BFGS: 248 15:30:22 -168.976567 7.0049 BFGS: 249 15:30:22 -169.376634 6.3358 BFGS: 250 15:30:22 -169.742888 5.6838 BFGS: 251 15:30:23 -170.076064 5.0596 BFGS: 252 15:30:23 -170.378241 4.4670 BFGS: 253 15:30:23 -170.651934 3.9067 BFGS: 254 15:30:23 -170.899814 3.3804 BFGS: 255 15:30:23 -171.123830 2.8851 BFGS: 256 15:30:23 -171.326148 2.4209 BFGS: 257 15:30:23 -171.508715 1.9868 BFGS: 258 15:30:24 -171.673281 1.5818 BFGS: 259 15:30:24 -171.821439 1.2050 BFGS: 260 15:30:24 -171.954645 0.8557 BFGS: 261 15:30:24 -172.074240 0.7191 BFGS: 262 15:30:24 -172.181472 0.7354 BFGS: 263 15:30:24 -172.277505 0.7701 BFGS: 264 15:30:24 -172.363426 0.8155 BFGS: 265 15:30:24 -172.440257 0.8658 BFGS: 266 15:30:25 -172.508952 0.9167 BFGS: 267 15:30:25 -172.570410 0.9658 BFGS: 268 15:30:25 -172.625466 1.0700 BFGS: 269 15:30:25 -172.674902 1.2105 BFGS: 270 15:30:25 -172.719439 1.3315 BFGS: 271 15:30:25 -172.759714 1.4339 BFGS: 272 15:30:25 -172.796317 1.5183 BFGS: 273 15:30:26 -172.829824 1.5846 BFGS: 274 15:30:26 -172.860710 1.6369 BFGS: 275 15:30:26 -172.889321 1.6729 BFGS: 276 15:30:26 -172.916009 1.6946 BFGS: 277 15:30:26 -172.941070 1.7025 BFGS: 278 15:30:26 -172.964751 1.6975 BFGS: 279 15:30:26 -172.987261 1.6804 BFGS: 280 15:30:26 -173.008776 1.6519 BFGS: 281 15:30:27 -173.029432 1.6129 BFGS: 282 15:30:27 -173.049342 1.5639 BFGS: 283 15:30:27 -173.068611 1.5055 BFGS: 284 15:30:27 -173.087337 1.4385 BFGS: 285 15:30:27 -173.105579 1.3632 BFGS: 286 15:30:27 -173.123439 1.2802 BFGS: 287 15:30:27 -173.141005 1.1899 BFGS: 288 15:30:27 -173.158382 1.0925 BFGS: 289 15:30:28 -173.175693 0.9883 BFGS: 290 15:30:28 -173.193090 0.8774 BFGS: 291 15:30:28 -173.210751 0.7598 BFGS: 292 15:30:28 -173.228997 0.6343 BFGS: 293 15:30:28 -173.247906 0.5617 BFGS: 294 15:30:28 -173.268017 0.4888 BFGS: 295 15:30:28 -173.289850 0.4103 BFGS: 296 15:30:28 -173.314058 0.4410 BFGS: 297 15:30:29 -173.341290 0.5087 BFGS: 298 15:30:29 -173.366294 0.5141 BFGS: 299 15:30:29 -173.373043 0.4072 BFGS: 300 15:30:29 -173.379109 0.2384 BFGS: 301 15:30:29 -173.382171 0.0845 BFGS: 302 15:30:29 -173.382753 0.0320 BFGS: 303 15:30:29 -173.382801 0.0222 BFGS: 304 15:30:29 -173.382839 0.0030 BFGS: 305 15:30:30 -173.382841 0.0049 BFGS: 306 15:30:30 -173.382841 0.0041 BFGS: 307 15:30:30 -173.382842 0.0030 BFGS: 308 15:30:30 -173.382842 0.0018 BFGS: 309 15:30:30 -173.382842 0.0008 BFGS: 310 15:30:30 -173.382842 0.0004 BFGS: 311 15:30:30 -173.382842 0.0001 BFGS: 312 15:30:30 -173.382842 0.0000 BFGS: 313 15:30:30 -173.382842 0.0000 BFGS: 314 15:30:30 -173.382842 0.0000 BFGS: 315 15:30:30 -173.382842 0.0000 BFGS: 316 15:30:30 -173.382842 0.0000 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