element(s): ['Mg', 'O'] AFLOW prototype label: AB_mC48_15_3f_3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.1321', '0.5764765', '0.37538081', '89.7107', '0.77860884', '0.60204992', '0.42335598', '0.93372104', '0.89586171', '0.42462203', '0.83747284', '0.7786032', '0.92296865', '0.93271567', '0.89215589', '0.070703329', '0.78050399', '0.59890593', '0.073470851', '0.84022153', '0.77644277', '0.57303582'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'O', 'O', 'O'] representative atom coordinates = [[0.72139116 0.10204992 0.57664402] [0.56627896 0.39586171 0.57537797] [0.66252716 0.2786032 0.07703135] [0.56728433 0.39215589 0.92929667] [0.71949601 0.09890593 0.92652915] [0.65977847 0.27644277 0.42696418]] spacegroup = 15 cell = [[15.1321, 0, 0], [0, 8.7233, 0], [0.028681062049032, 0, 5.6802275910988]] ========================================= Step Time Energy fmax BFGS: 0 10:48:56 -75.713914 1.782709 BFGS: 1 10:48:56 -76.605831 1.101108 BFGS: 2 10:48:56 -76.892034 0.975332 BFGS: 3 10:48:57 -77.062830 0.958861 BFGS: 4 10:48:57 -77.140217 0.946205 BFGS: 5 10:48:57 -77.292264 0.905542 BFGS: 6 10:48:57 -77.444504 0.859158 BFGS: 7 10:48:57 -77.598813 0.809918 BFGS: 8 10:48:57 -77.755271 0.758891 BFGS: 9 10:48:57 -77.913608 0.705603 BFGS: 10 10:48:58 -78.073520 0.739546 BFGS: 11 10:48:58 -78.234791 0.775995 BFGS: 12 10:48:58 -78.397123 0.809210 BFGS: 13 10:48:58 -78.560342 0.839500 BFGS: 14 10:48:58 -78.724157 0.867327 BFGS: 15 10:48:58 -78.888346 0.893317 BFGS: 16 10:48:58 -79.052499 0.916499 BFGS: 17 10:48:58 -79.216343 0.937332 BFGS: 18 10:48:58 -79.379602 0.955807 BFGS: 19 10:48:59 -79.541984 0.972274 BFGS: 20 10:48:59 -79.703209 0.985885 BFGS: 21 10:48:59 -79.863020 0.997076 BFGS: 22 10:48:59 -80.021171 1.006166 BFGS: 23 10:48:59 -80.177477 1.012391 BFGS: 24 10:48:59 -80.331790 1.016339 BFGS: 25 10:48:59 -80.484048 1.021654 BFGS: 26 10:48:59 -80.634265 1.028670 BFGS: 27 10:48:59 -80.782549 1.033922 BFGS: 28 10:49:00 -80.929264 1.038094 BFGS: 29 10:49:00 -81.074460 1.050047 BFGS: 30 10:49:00 -81.218764 1.120958 BFGS: 31 10:49:00 -81.362760 1.191873 BFGS: 32 10:49:00 -81.507188 1.262820 BFGS: 33 10:49:00 -81.652743 1.334085 BFGS: 34 10:49:01 -81.800395 1.405507 BFGS: 35 10:49:01 -81.950994 1.477519 BFGS: 36 10:49:01 -82.105455 1.549793 BFGS: 37 10:49:01 -82.264333 1.622350 BFGS: 38 10:49:01 -82.427722 1.694984 BFGS: 39 10:49:01 -82.671974 1.774115 BFGS: 40 10:49:01 -83.013206 1.860694 BFGS: 41 10:49:02 -83.585984 1.964099 BFGS: 42 10:49:02 -84.551154 2.085668 BFGS: 43 10:49:02 -85.957732 2.356633 BFGS: 44 10:49:02 -88.104470 3.481266 BFGS: 45 10:49:02 -91.096077 5.132140 BFGS: 46 10:49:02 -95.183312 7.290817 BFGS: 47 10:49:02 -100.521770 9.393446 BFGS: 48 10:49:02 -106.767676 8.696626 BFGS: 49 10:49:03 -109.302678 8.618332 BFGS: 50 10:49:03 -112.914579 5.798109 BFGS: 51 10:49:03 -112.998819 15.499036 BFGS: 52 10:49:03 -114.606866 2.991281 BFGS: 53 10:49:03 -115.197733 2.158372 BFGS: 54 10:49:03 -116.208160 2.100536 BFGS: 55 10:49:04 -116.974785 2.692246 BFGS: 56 10:49:04 -117.622292 2.759057 BFGS: 57 10:49:04 -118.222036 2.480159 BFGS: 58 10:49:04 -118.847647 2.238075 BFGS: 59 10:49:04 -119.508468 2.277594 BFGS: 60 10:49:04 -120.056878 2.910097 BFGS: 61 10:49:04 -121.978501 3.260075 BFGS: 62 10:49:05 -124.745243 4.525845 BFGS: 63 10:49:05 -128.441371 6.188851 BFGS: 64 10:49:05 -133.231111 8.159760 BFGS: 65 10:49:05 -139.131468 9.997592 BFGS: 66 10:49:05 -145.581138 10.283510 BFGS: 67 10:49:05 -150.506518 6.058216 BFGS: 68 10:49:05 -151.642718 9.971901 BFGS: 69 10:49:05 -152.935435 3.418688 BFGS: 70 10:49:05 -153.416059 2.142587 BFGS: 71 10:49:05 -153.788272 2.067095 BFGS: 72 10:49:05 -154.158351 2.073213 BFGS: 73 10:49:05 -154.536585 2.411929 BFGS: 74 10:49:05 -154.901450 2.743640 BFGS: 75 10:49:06 -155.361787 2.752055 BFGS: 76 10:49:06 -156.053771 2.410562 BFGS: 77 10:49:06 -157.044845 2.666616 BFGS: 78 10:49:06 -158.266111 3.012534 BFGS: 79 10:49:06 -159.643306 3.379247 BFGS: 80 10:49:06 -161.058935 3.723638 BFGS: 81 10:49:07 -162.340085 3.993899 BFGS: 82 10:49:07 -163.384591 4.167024 BFGS: 83 10:49:07 -164.203991 4.259755 BFGS: 84 10:49:08 -164.862028 4.303102 BFGS: 85 10:49:08 -165.416187 4.319429 BFGS: 86 10:49:08 -165.904524 4.321899 BFGS: 87 10:49:08 -166.349953 4.317287 BFGS: 88 10:49:09 -166.766170 4.309065 BFGS: 89 10:49:09 -167.161586 4.298993 BFGS: 90 10:49:09 -167.541595 4.288765 BFGS: 91 10:49:09 -167.909716 4.277273 BFGS: 92 10:49:09 -168.268514 4.267321 BFGS: 93 10:49:09 -168.619971 4.256136 BFGS: 94 10:49:10 -168.964742 4.243989 BFGS: 95 10:49:10 -169.303850 4.232259 BFGS: 96 10:49:10 -169.637973 4.220087 BFGS: 97 10:49:10 -169.967728 4.207991 BFGS: 98 10:49:10 -170.293623 4.195881 BFGS: 99 10:49:10 -170.615966 4.183345 BFGS: 100 10:49:10 -170.935082 4.170818 BFGS: 101 10:49:11 -171.251266 4.157858 BFGS: 102 10:49:11 -171.564740 4.144691 BFGS: 103 10:49:11 -171.875718 4.131579 BFGS: 104 10:49:11 -172.184359 4.117807 BFGS: 105 10:49:11 -172.490880 4.103942 BFGS: 106 10:49:11 -172.795734 4.090109 BFGS: 107 10:49:11 -173.098676 4.076779 BFGS: 108 10:49:11 -173.399996 4.061606 BFGS: 109 10:49:11 -173.699797 4.046449 BFGS: 110 10:49:12 -173.998233 4.031087 BFGS: 111 10:49:12 -174.295596 4.017362 BFGS: 112 10:49:12 -174.591815 4.000652 BFGS: 113 10:49:12 -174.887022 3.984266 BFGS: 114 10:49:12 -175.181282 3.966899 BFGS: 115 10:49:12 -175.474700 3.949870 BFGS: 116 10:49:12 -175.767356 3.931833 BFGS: 117 10:49:12 -176.059321 3.913432 BFGS: 118 10:49:13 -176.350668 3.894485 BFGS: 119 10:49:13 -176.641470 3.875732 BFGS: 120 10:49:13 -176.931802 3.855853 BFGS: 121 10:49:13 -177.221773 3.835641 BFGS: 122 10:49:13 -177.511371 3.814974 BFGS: 123 10:49:13 -177.800669 3.793628 BFGS: 124 10:49:13 -178.089724 3.772009 BFGS: 125 10:49:13 -178.378588 3.749606 BFGS: 126 10:49:14 -178.667287 3.726847 BFGS: 127 10:49:14 -178.955859 3.703350 BFGS: 128 10:49:14 -179.244332 3.679541 BFGS: 129 10:49:14 -179.532737 3.654973 BFGS: 130 10:49:14 -179.821085 3.629973 BFGS: 131 10:49:14 -180.109425 3.604875 BFGS: 132 10:49:14 -180.397854 3.578951 BFGS: 133 10:49:15 -180.686295 3.551815 BFGS: 134 10:49:15 -180.974727 3.525142 BFGS: 135 10:49:15 -181.263157 3.498408 BFGS: 136 10:49:15 -181.551589 3.469644 BFGS: 137 10:49:15 -181.840094 3.439478 BFGS: 138 10:49:15 -182.128502 3.410490 BFGS: 139 10:49:15 -182.416969 3.378431 BFGS: 140 10:49:15 -182.705274 3.348765 BFGS: 141 10:49:16 -182.993598 3.314656 BFGS: 142 10:49:16 -183.281599 3.283977 BFGS: 143 10:49:16 -183.569563 3.248785 BFGS: 144 10:49:16 -183.857124 3.215952 BFGS: 145 10:49:16 -184.144514 3.179932 BFGS: 146 10:49:16 -184.431460 3.145295 BFGS: 147 10:49:16 -184.718105 3.108413 BFGS: 148 10:49:16 -185.004283 3.071887 BFGS: 149 10:49:17 -185.290047 3.033814 BFGS: 150 10:49:17 -185.575271 2.995825 BFGS: 151 10:49:17 -185.860040 2.956747 BFGS: 152 10:49:17 -186.144221 2.917381 BFGS: 153 10:49:17 -186.427840 2.877230 BFGS: 154 10:49:17 -186.710813 2.836744 BFGS: 155 10:49:17 -186.993219 2.795684 BFGS: 156 10:49:17 -187.275014 2.754964 BFGS: 157 10:49:18 -187.556331 2.713263 BFGS: 158 10:49:18 -187.837115 2.671336 BFGS: 159 10:49:18 -188.117534 2.629883 BFGS: 160 10:49:18 -188.397514 2.587640 BFGS: 161 10:49:18 -188.677294 2.545823 BFGS: 162 10:49:18 -188.956857 2.503994 BFGS: 163 10:49:18 -189.236464 2.462778 BFGS: 164 10:49:18 -189.516025 2.421281 BFGS: 165 10:49:19 -189.795843 2.381493 BFGS: 166 10:49:19 -190.075824 2.341283 BFGS: 167 10:49:19 -190.356272 2.302685 BFGS: 168 10:49:19 -190.637079 2.264309 BFGS: 169 10:49:19 -190.918545 2.227935 BFGS: 170 10:49:19 -191.200610 2.192607 BFGS: 171 10:49:19 -191.483459 2.158620 BFGS: 172 10:49:19 -191.767024 2.125526 BFGS: 173 10:49:19 -192.051420 2.094532 BFGS: 174 10:49:19 -192.336567 2.065017 BFGS: 175 10:49:19 -192.622269 2.037153 BFGS: 176 10:49:19 -192.908298 2.010292 BFGS: 177 10:49:20 -193.194236 1.984786 BFGS: 178 10:49:20 -193.479921 1.960691 BFGS: 179 10:49:20 -193.765429 1.939194 BFGS: 180 10:49:20 -194.050468 1.930635 BFGS: 181 10:49:20 -194.335036 1.929185 BFGS: 182 10:49:20 -194.618875 1.928255 BFGS: 183 10:49:20 -194.901857 1.926656 BFGS: 184 10:49:21 -195.183857 1.925298 BFGS: 185 10:49:21 -195.464790 1.923608 BFGS: 186 10:49:21 -195.744560 1.921805 BFGS: 187 10:49:21 -196.023124 1.919947 BFGS: 188 10:49:21 -196.300440 1.918496 BFGS: 189 10:49:21 -196.576494 1.916521 BFGS: 190 10:49:21 -196.851247 1.914474 BFGS: 191 10:49:21 -197.124702 1.912792 BFGS: 192 10:49:22 -197.396849 1.910705 BFGS: 193 10:49:22 -197.667765 1.909499 BFGS: 194 10:49:22 -197.937511 1.907314 BFGS: 195 10:49:22 -198.205988 1.905239 BFGS: 196 10:49:22 -198.473310 1.903088 BFGS: 197 10:49:22 -198.739494 1.901018 BFGS: 198 10:49:22 -199.004650 1.898933 BFGS: 199 10:49:23 -199.268839 1.928823 BFGS: 200 10:49:23 -199.532067 1.966836 BFGS: 201 10:49:23 -199.795149 2.015168 BFGS: 202 10:49:23 -200.057361 2.051583 BFGS: 203 10:49:23 -200.318873 2.082075 BFGS: 204 10:49:23 -200.579846 2.111275 BFGS: 205 10:49:23 -200.840221 2.136959 BFGS: 206 10:49:24 -201.100156 2.159892 BFGS: 207 10:49:24 -201.359710 2.180064 BFGS: 208 10:49:24 -201.618949 2.197016 BFGS: 209 10:49:24 -201.877951 2.211690 BFGS: 210 10:49:24 -202.136817 2.222123 BFGS: 211 10:49:24 -202.395610 2.230037 BFGS: 212 10:49:24 -202.654406 2.233959 BFGS: 213 10:49:25 -202.913274 2.235118 BFGS: 214 10:49:25 -203.172284 2.232433 BFGS: 215 10:49:25 -203.431510 2.226796 BFGS: 216 10:49:25 -203.691046 2.218074 BFGS: 217 10:49:25 -203.951130 2.205650 BFGS: 218 10:49:25 -204.211565 2.191166 BFGS: 219 10:49:25 -204.472487 2.174844 BFGS: 220 10:49:26 -204.733907 2.151857 BFGS: 221 10:49:26 -204.995864 2.127945 BFGS: 222 10:49:26 -205.258395 2.098908 BFGS: 223 10:49:26 -205.521554 2.068642 BFGS: 224 10:49:26 -205.785377 2.034139 BFGS: 225 10:49:26 -206.049916 1.997886 BFGS: 226 10:49:26 -206.315271 1.958108 BFGS: 227 10:49:27 -206.581438 1.928040 BFGS: 228 10:49:27 -206.848438 1.932703 BFGS: 229 10:49:27 -207.116564 1.938010 BFGS: 230 10:49:27 -207.385665 1.942950 BFGS: 231 10:49:27 -207.655464 1.948271 BFGS: 232 10:49:27 -207.926318 1.952994 BFGS: 233 10:49:27 -208.198047 1.958243 BFGS: 234 10:49:27 -208.470850 1.963308 BFGS: 235 10:49:28 -208.744590 1.968454 BFGS: 236 10:49:28 -209.019382 1.973375 BFGS: 237 10:49:28 -209.295175 1.978358 BFGS: 238 10:49:28 -209.572089 1.984139 BFGS: 239 10:49:28 -209.849961 1.988919 BFGS: 240 10:49:28 -210.128954 1.994299 BFGS: 241 10:49:28 -210.409024 1.999195 BFGS: 242 10:49:29 -210.690141 2.003560 BFGS: 243 10:49:29 -210.972380 2.009940 BFGS: 244 10:49:29 -211.255914 2.013300 BFGS: 245 10:49:29 -211.540156 2.016945 BFGS: 246 10:49:29 -211.825473 2.019674 BFGS: 247 10:49:29 -212.111576 2.022378 BFGS: 248 10:49:29 -212.398574 2.024280 BFGS: 249 10:49:30 -212.683787 2.026090 BFGS: 250 10:49:30 -212.967296 2.027011 BFGS: 251 10:49:30 -213.248765 2.027806 BFGS: 252 10:49:30 -213.528171 2.027795 BFGS: 253 10:49:30 -213.805415 2.028862 BFGS: 254 10:49:30 -214.079875 2.056442 BFGS: 255 10:49:30 -214.351939 2.086547 BFGS: 256 10:49:31 -214.620956 2.114572 BFGS: 257 10:49:31 -214.887879 2.141568 BFGS: 258 10:49:31 -215.151292 2.167193 BFGS: 259 10:49:31 -215.411623 2.192004 BFGS: 260 10:49:31 -215.668260 2.214666 BFGS: 261 10:49:31 -215.921465 2.236976 BFGS: 262 10:49:31 -216.170711 2.257022 BFGS: 263 10:49:31 -216.416380 2.277398 BFGS: 264 10:49:32 -216.657937 2.294763 BFGS: 265 10:49:32 -216.895751 2.312773 BFGS: 266 10:49:32 -217.129423 2.327488 BFGS: 267 10:49:32 -217.359483 2.343502 BFGS: 268 10:49:32 -217.585349 2.355367 BFGS: 269 10:49:32 -217.807793 2.368872 BFGS: 270 10:49:32 -218.026205 2.377628 BFGS: 271 10:49:32 -218.241353 2.388479 BFGS: 272 10:49:32 -218.452622 2.394308 BFGS: 273 10:49:33 -218.660905 2.402379 BFGS: 274 10:49:33 -218.865453 2.404232 BFGS: 275 10:49:33 -219.067193 2.407958 BFGS: 276 10:49:33 -219.265447 2.406119 BFGS: 277 10:49:33 -219.461078 2.404855 BFGS: 278 10:49:33 -219.653413 2.407517 BFGS: 279 10:49:33 -219.843271 2.414027 BFGS: 280 10:49:33 -220.029988 2.409635 BFGS: 281 10:49:33 -220.214332 2.400158 BFGS: 282 10:49:34 -220.395641 2.380411 BFGS: 283 10:49:34 -220.574670 2.353654 BFGS: 284 10:49:34 -220.750823 2.316814 BFGS: 285 10:49:34 -220.924784 2.273006 BFGS: 286 10:49:34 -221.096054 2.239494 BFGS: 287 10:49:34 -221.265244 2.204697 BFGS: 288 10:49:34 -221.431984 2.164876 BFGS: 289 10:49:34 -221.596886 2.122488 BFGS: 290 10:49:34 -221.759631 2.076077 BFGS: 291 10:49:35 -221.920809 2.027396 BFGS: 292 10:49:35 -222.080192 1.975489 BFGS: 293 10:49:35 -222.238459 1.921755 BFGS: 294 10:49:35 -222.395301 1.865809 BFGS: 295 10:49:35 -222.551380 1.807881 BFGS: 296 10:49:35 -222.706364 1.748724 BFGS: 297 10:49:35 -222.860881 1.687892 BFGS: 298 10:49:35 -223.014544 1.626277 BFGS: 299 10:49:35 -223.167869 1.563420 BFGS: 300 10:49:36 -223.320411 1.500265 BFGS: 301 10:49:36 -223.472386 1.436093 BFGS: 302 10:49:36 -223.623348 1.371560 BFGS: 303 10:49:36 -223.773526 1.305969 BFGS: 304 10:49:36 -223.922185 1.239684 BFGS: 305 10:49:36 -224.069356 1.171698 BFGS: 306 10:49:36 -224.214065 1.103283 BFGS: 307 10:49:37 -224.356311 1.032904 BFGS: 308 10:49:37 -224.495015 0.997612 BFGS: 309 10:49:37 -224.630107 0.993993 BFGS: 310 10:49:37 -224.760382 0.988239 BFGS: 311 10:49:37 -224.885729 0.984330 BFGS: 312 10:49:37 -225.005214 0.978519 BFGS: 313 10:49:38 -225.118817 0.974411 BFGS: 314 10:49:38 -225.225599 0.969040 BFGS: 315 10:49:38 -225.325803 0.966030 BFGS: 316 10:49:38 -225.418702 0.961623 BFGS: 317 10:49:38 -225.504665 0.959570 BFGS: 318 10:49:38 -225.583276 0.956547 BFGS: 319 10:49:38 -225.655094 0.954738 BFGS: 320 10:49:38 -225.720071 0.951306 BFGS: 321 10:49:39 -225.778566 0.949426 BFGS: 322 10:49:39 -225.831127 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10:51:10 -344.668778 11.702562 BFGS: 1018 10:51:10 -344.763670 11.589978 BFGS: 1019 10:51:10 -344.857430 11.442056 BFGS: 1020 10:51:10 -344.950766 11.323491 BFGS: 1021 10:51:10 -345.043021 11.174174 BFGS: 1022 10:51:10 -345.134815 11.049480 BFGS: 1023 10:51:10 -345.225585 10.898987 BFGS: 1024 10:51:10 -345.315863 10.768419 BFGS: 1025 10:51:10 -345.405175 10.616170 BFGS: 1026 10:51:10 -345.493876 10.481772 BFGS: 1027 10:51:11 -345.581679 10.328290 BFGS: 1028 10:51:11 -345.668942 10.188420 BFGS: 1029 10:51:11 -345.755351 10.033044 BFGS: 1030 10:51:11 -345.841155 9.890362 BFGS: 1031 10:51:11 -345.926113 9.734516 BFGS: 1032 10:51:11 -346.010579 9.587151 BFGS: 1033 10:51:11 -346.094236 9.429058 BFGS: 1034 10:51:12 -346.177356 9.278422 BFGS: 1035 10:51:12 -346.259689 9.119041 BFGS: 1036 10:51:12 -346.341559 8.965713 BFGS: 1037 10:51:12 -346.422648 8.805126 BFGS: 1038 10:51:12 -346.503309 8.650759 BFGS: 1039 10:51:12 -346.583243 8.487827 BFGS: 1040 10:51:13 -346.662799 8.332073 BFGS: 1041 10:51:13 -346.741614 8.166755 BFGS: 1042 10:51:13 -346.820105 8.010632 BFGS: 1043 10:51:13 -346.897921 7.843678 BFGS: 1044 10:51:13 -346.975490 7.686927 BFGS: 1045 10:51:14 -347.052383 7.518762 BFGS: 1046 10:51:14 -347.129125 7.360578 BFGS: 1047 10:51:14 -347.205153 7.192138 BFGS: 1048 10:51:14 -347.281180 7.034822 BFGS: 1049 10:51:14 -347.356448 6.865089 BFGS: 1050 10:51:14 -347.431875 6.708991 BFGS: 1051 10:51:15 -347.506522 6.537838 BFGS: 1052 10:51:15 -347.581588 6.383477 BFGS: 1053 10:51:15 -347.655506 6.213337 BFGS: 1054 10:51:15 -347.729944 6.059286 BFGS: 1055 10:51:15 -347.803593 5.890031 BFGS: 1056 10:51:15 -347.877766 5.736935 BFGS: 1057 10:51:16 -347.951294 5.569509 BFGS: 1058 10:51:16 -348.025321 5.416696 BFGS: 1059 10:51:16 -348.098876 5.252486 BFGS: 1060 10:51:16 -348.172891 5.099548 BFGS: 1061 10:51:16 -348.246623 4.938700 BFGS: 1062 10:51:16 -348.320837 4.788152 BFGS: 1063 10:51:16 -348.394951 4.629729 BFGS: 1064 10:51:17 -348.469476 4.482062 BFGS: 1065 10:51:17 -348.544080 4.326145 BFGS: 1066 10:51:17 -348.619022 4.181458 BFGS: 1067 10:51:17 -348.694128 4.028848 BFGS: 1068 10:51:17 -348.769683 3.885779 BFGS: 1069 10:51:17 -348.845435 3.737738 BFGS: 1070 10:51:17 -348.921656 3.597289 BFGS: 1071 10:51:17 -348.998098 3.453390 BFGS: 1072 10:51:18 -349.075010 3.316024 BFGS: 1073 10:51:18 -349.152147 3.176195 BFGS: 1074 10:51:18 -349.229662 3.042278 BFGS: 1075 10:51:18 -349.306785 2.906734 BFGS: 1076 10:51:18 -349.382605 2.779261 BFGS: 1077 10:51:18 -349.457121 2.652488 BFGS: 1078 10:51:18 -349.530278 2.531086 BFGS: 1079 10:51:18 -349.602048 2.409452 BFGS: 1080 10:51:19 -349.672248 2.292792 BFGS: 1081 10:51:19 -349.741047 2.173947 BFGS: 1082 10:51:19 -349.807326 2.058402 BFGS: 1083 10:51:19 -349.871940 1.941782 BFGS: 1084 10:51:19 -349.934589 1.824798 BFGS: 1085 10:51:19 -349.994572 1.704725 BFGS: 1086 10:51:20 -350.052037 1.584251 BFGS: 1087 10:51:20 -350.106960 1.452883 BFGS: 1088 10:51:20 -350.158833 1.321046 BFGS: 1089 10:51:20 -350.207804 1.239782 BFGS: 1090 10:51:20 -350.250645 1.171885 BFGS: 1091 10:51:20 -350.286435 1.134651 BFGS: 1092 10:51:21 -350.316447 1.141389 BFGS: 1093 10:51:21 -350.342505 1.177327 BFGS: 1094 10:51:21 -350.365750 1.181278 BFGS: 1095 10:51:21 -350.387499 1.207491 BFGS: 1096 10:51:21 -350.408415 1.211529 BFGS: 1097 10:51:22 -350.429184 1.228667 BFGS: 1098 10:51:22 -350.450029 1.233672 BFGS: 1099 10:51:22 -350.471195 1.246044 BFGS: 1100 10:51:22 -350.492686 1.252325 BFGS: 1101 10:51:22 -350.514556 1.262810 BFGS: 1102 10:51:22 -350.536734 1.270358 BFGS: 1103 10:51:22 -350.559197 1.280544 BFGS: 1104 10:51:22 -350.581849 1.289165 BFGS: 1105 10:51:22 -350.604599 1.299790 BFGS: 1106 10:51:23 -350.627434 1.310155 BFGS: 1107 10:51:23 -350.650280 1.321334 BFGS: 1108 10:51:23 -350.673017 1.332597 BFGS: 1109 10:51:23 -350.695628 1.344372 BFGS: 1110 10:51:23 -350.718045 1.356271 BFGS: 1111 10:51:23 -350.740210 1.368459 BFGS: 1112 10:51:23 -350.761812 1.380657 BFGS: 1113 10:51:23 -350.782759 1.392779 BFGS: 1114 10:51:24 -350.803082 1.404800 BFGS: 1115 10:51:24 -350.822805 1.416660 BFGS: 1116 10:51:24 -350.841996 1.428353 BFGS: 1117 10:51:24 -350.860691 1.442259 BFGS: 1118 10:51:24 -350.878848 1.452384 BFGS: 1119 10:51:24 -350.896516 1.464318 BFGS: 1120 10:51:25 -350.913706 1.474715 BFGS: 1121 10:51:25 -350.930436 1.485272 BFGS: 1122 10:51:25 -350.946729 1.494997 BFGS: 1123 10:51:25 -350.962623 1.504494 BFGS: 1124 10:51:25 -350.978157 1.512626 BFGS: 1125 10:51:25 -350.993331 1.521424 BFGS: 1126 10:51:26 -351.008226 1.529547 BFGS: 1127 10:51:26 -351.022859 1.536291 BFGS: 1128 10:51:26 -351.037244 1.542099 BFGS: 1129 10:51:26 -351.051458 1.547149 BFGS: 1130 10:51:26 -351.065548 1.551061 BFGS: 1131 10:51:26 -351.079587 1.564658 BFGS: 1132 10:51:27 -351.093611 1.613841 BFGS: 1133 10:51:27 -351.107701 1.660290 BFGS: 1134 10:51:27 -351.121956 1.705569 BFGS: 1135 10:51:27 -351.136459 1.747997 BFGS: 1136 10:51:27 -351.151314 1.787995 BFGS: 1137 10:51:28 -351.166601 1.823683 BFGS: 1138 10:51:28 -351.182461 1.854644 BFGS: 1139 10:51:28 -351.198752 1.879865 BFGS: 1140 10:51:28 -351.215476 1.897516 BFGS: 1141 10:51:28 -351.232730 1.906652 BFGS: 1142 10:51:28 -351.250632 1.905530 BFGS: 1143 10:51:29 -351.269175 1.892998 BFGS: 1144 10:51:29 -351.288504 1.866747 BFGS: 1145 10:51:29 -351.308666 1.824257 BFGS: 1146 10:51:29 -351.329680 1.762205 BFGS: 1147 10:51:29 -351.351549 1.676700 BFGS: 1148 10:51:30 -351.374184 1.562046 BFGS: 1149 10:51:30 -351.397490 1.408539 BFGS: 1150 10:51:30 -351.421213 1.202832 BFGS: 1151 10:51:30 -351.444697 0.912214 BFGS: 1152 10:51:30 -351.460297 0.831225 BFGS: 1153 10:51:30 -351.470346 0.763075 BFGS: 1154 10:51:31 -351.477821 0.688837 BFGS: 1155 10:51:31 -351.483980 0.608180 BFGS: 1156 10:51:31 -351.488683 0.520661 BFGS: 1157 10:51:31 -351.491877 0.441510 BFGS: 1158 10:51:31 -351.493890 0.408177 BFGS: 1159 10:51:31 -351.498293 0.460607 BFGS: 1160 10:51:32 -351.501729 0.513783 BFGS: 1161 10:51:32 -351.504979 0.535676 BFGS: 1162 10:51:32 -351.508046 0.541184 BFGS: 1163 10:51:32 -351.510912 0.529403 BFGS: 1164 10:51:32 -351.513628 0.509026 BFGS: 1165 10:51:32 -351.517591 0.498279 BFGS: 1166 10:51:33 -351.524568 0.653803 BFGS: 1167 10:51:33 -351.531544 0.818781 BFGS: 1168 10:51:33 -351.536844 0.896177 BFGS: 1169 10:51:33 -351.542426 0.961314 BFGS: 1170 10:51:33 -351.548597 0.944731 BFGS: 1171 10:51:34 -351.559779 0.934901 BFGS: 1172 10:51:34 -351.570712 0.819605 BFGS: 1173 10:51:34 -351.578890 0.758477 BFGS: 1174 10:51:34 -351.585844 0.648858 BFGS: 1175 10:51:34 -351.591294 0.576021 BFGS: 1176 10:51:34 -351.595280 0.443835 BFGS: 1177 10:51:34 -351.597363 0.431124 BFGS: 1178 10:51:35 -351.600458 0.353275 BFGS: 1179 10:51:35 -351.601987 0.370697 BFGS: 1180 10:51:35 -351.603269 0.391295 BFGS: 1181 10:51:35 -351.604641 0.430011 BFGS: 1182 10:51:35 -351.606551 0.457288 BFGS: 1183 10:51:35 -351.608415 0.465830 BFGS: 1184 10:51:35 -351.610151 0.432294 BFGS: 1185 10:51:36 -351.611601 0.414767 BFGS: 1186 10:51:36 -351.613427 0.382112 BFGS: 1187 10:51:36 -351.615268 0.372230 BFGS: 1188 10:51:36 -351.617594 0.351447 BFGS: 1189 10:51:36 -351.619783 0.334635 BFGS: 1190 10:51:36 -351.622256 0.325037 BFGS: 1191 10:51:36 -351.624479 0.320268 BFGS: 1192 10:51:36 -351.625838 0.294866 BFGS: 1193 10:51:37 -351.626447 0.268126 BFGS: 1194 10:51:37 -351.626775 0.240576 BFGS: 1195 10:51:37 -351.627019 0.233236 BFGS: 1196 10:51:37 -351.627380 0.213526 BFGS: 1197 10:51:37 -351.627536 0.230055 BFGS: 1198 10:51:37 -351.627867 0.250447 BFGS: 1199 10:51:37 -351.628317 0.257947 BFGS: 1200 10:51:38 -351.628853 0.251524 BFGS: 1201 10:51:38 -351.629506 0.230621 BFGS: 1202 10:51:38 -351.630066 0.207865 BFGS: 1203 10:51:38 -351.630554 0.221774 BFGS: 1204 10:51:38 -351.631303 0.242200 BFGS: 1205 10:51:38 -351.632840 0.260471 BFGS: 1206 10:51:38 -351.636223 0.273745 BFGS: 1207 10:51:39 -351.642823 0.304355 BFGS: 1208 10:51:39 -351.650946 0.288675 BFGS: 1209 10:51:39 -351.658099 0.223380 BFGS: 1210 10:51:39 -351.663465 0.218590 BFGS: 1211 10:51:39 -351.664645 0.224523 BFGS: 1212 10:51:39 -351.664890 0.218444 BFGS: 1213 10:51:39 -351.664950 0.213633 BFGS: 1214 10:51:39 -351.664988 0.210115 BFGS: 1215 10:51:39 -351.665028 0.207210 BFGS: 1216 10:51:40 -351.665104 0.204007 BFGS: 1217 10:51:40 -351.665256 0.199261 BFGS: 1218 10:51:40 -351.665760 0.191898 BFGS: 1219 10:51:40 -351.666632 0.185882 BFGS: 1220 10:51:40 -351.668291 0.186942 BFGS: 1221 10:51:40 -351.669552 0.175261 BFGS: 1222 10:51:41 -351.670072 0.153764 BFGS: 1223 10:51:41 -351.670141 0.147727 BFGS: 1224 10:51:41 -351.670152 0.147824 BFGS: 1225 10:51:41 -351.670156 0.150068 BFGS: 1226 10:51:41 -351.670158 0.150985 BFGS: 1227 10:51:41 -351.670162 0.154621 BFGS: 1228 10:51:41 -351.670166 0.157256 BFGS: 1229 10:51:41 -351.670180 0.164338 BFGS: 1230 10:51:42 -351.670213 0.174594 BFGS: 1231 10:51:42 -351.670302 0.192761 BFGS: 1232 10:51:42 -351.670529 0.232227 BFGS: 1233 10:51:42 -351.671122 0.297455 BFGS: 1234 10:51:42 -351.672620 0.395879 BFGS: 1235 10:51:42 -351.674939 0.473646 BFGS: 1236 10:51:42 -351.677765 0.520155 BFGS: 1237 10:51:43 -351.681005 0.543753 BFGS: 1238 10:51:43 -351.684655 0.547246 BFGS: 1239 10:51:43 -351.688521 0.534200 BFGS: 1240 10:51:43 -351.692484 0.506988 BFGS: 1241 10:51:43 -351.696227 0.472855 BFGS: 1242 10:51:43 -351.699837 0.428902 BFGS: 1243 10:51:43 -351.703226 0.369048 BFGS: 1244 10:51:44 -351.705958 0.334200 BFGS: 1245 10:51:44 -351.708453 0.282695 BFGS: 1246 10:51:44 -351.710549 0.225813 BFGS: 1247 10:51:44 -351.712187 0.164704 BFGS: 1248 10:51:44 -351.713322 0.101192 BFGS: 1249 10:51:44 -351.713926 0.036400 BFGS: 1250 10:51:44 -351.714028 0.001785 BFGS: 1251 10:51:45 -351.714028 0.001463 BFGS: 1252 10:51:45 -351.714028 0.000629 BFGS: 1253 10:51:45 -351.714028 0.000268 BFGS: 1254 10:51:45 -351.714028 0.000038 BFGS: 1255 10:51:45 -351.714028 0.000029 BFGS: 1256 10:51:45 -351.714028 0.000004 BFGS: 1257 10:51:45 -351.714028 0.000002 BFGS: 1258 10:51:45 -351.714028 0.000001 BFGS: 1259 10:51:46 -351.714028 0.000000 BFGS: 1260 10:51:46 -351.714028 0.000000 BFGS: 1261 10:51:46 -351.714028 0.000000 Minimization converged after 1261 steps. Maximum force component: 1.168664159222549e-08 eV/Angstrom Maximum stress component: 8.506478680077685e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.63772446 0.11927134 0.61788128] [0.36227554 0.11927134 0.88211872] [0.13772446 0.61927134 0.61788128] [0.86227554 0.61927134 0.88211872] [0.36227554 0.88072866 0.38211872] [0.63772446 0.88072866 0.11788128] [0.86227554 0.38072866 0.38211872] [0.13772446 0.38072866 0.11788128] [0.56024941 0.30665191 0.37163704] [0.43975059 0.30665191 0.12836296] [0.06024941 0.80665191 0.37163704] [0.93975059 0.80665191 0.12836296] [0.43975059 0.69334809 0.62836296] [0.56024941 0.69334809 0.87163704] [0.93975059 0.19334809 0.62836296] [0.06024941 0.19334809 0.87163704] [0.67580586 0.37857968 0.49311297] [0.32419414 0.37857968 0.00688703] [0.17580586 0.87857968 0.49311297] [0.82419414 0.87857968 0.00688703] [0.32419414 0.62142032 0.50688703] [0.67580586 0.62142032 0.99311297] [0.82419414 0.12142032 0.50688703] [0.17580586 0.12142032 0.99311297] [0.47159655 0.53390745 0.0130362 ] [0.52840345 0.53390745 0.4869638 ] [0.97159655 0.03390745 0.0130362 ] [0.02840345 0.03390745 0.4869638 ] [0.52840345 0.46609255 0.9869638 ] [0.47159655 0.46609255 0.5130362 ] [0.02840345 0.96609255 0.9869638 ] [0.97159655 0.96609255 0.5130362 ] [0.75614352 0.28519061 0.72986981] [0.24385648 0.28519061 0.77013019] [0.25614352 0.78519061 0.72986981] [0.74385648 0.78519061 0.77013019] [0.24385648 0.71480939 0.27013019] [0.75614352 0.71480939 0.22986981] [0.74385648 0.21480939 0.27013019] [0.25614352 0.21480939 0.22986981] [0.77951268 0.33491115 0.15329749] [0.22048732 0.33491115 0.34670251] [0.27951268 0.83491115 0.15329749] [0.72048732 0.83491115 0.34670251] [0.22048732 0.66508885 0.84670251] [0.77951268 0.66508885 0.65329749] [0.72048732 0.16508885 0.84670251] [0.27951268 0.16508885 0.65329749]] cellpar = Cell([[19.66720750968845, -7.76616517474312e-18, 5.016864819953393], [-1.3209861482224935e-17, 9.295464095323133, 8.03667869103838e-17], [0.30776352238966687, 2.4638290552666115e-17, 2.2947967208693223]]) forces = [[-5.37674008e-10 1.11412314e-09 -1.44801438e-10] [ 5.37674008e-10 1.11412314e-09 1.44801438e-10] [-5.37674008e-10 1.11412314e-09 -1.44801438e-10] [ 5.37674008e-10 1.11412314e-09 1.44801438e-10] [ 5.37674008e-10 -1.11412314e-09 1.44801438e-10] [-5.37674008e-10 -1.11412314e-09 -1.44801438e-10] [ 5.37674008e-10 -1.11412314e-09 1.44801438e-10] [-5.37674008e-10 -1.11412314e-09 -1.44801438e-10] [ 3.24304989e-10 -7.95273334e-11 -1.20872058e-09] [-3.24304989e-10 -7.95273334e-11 1.20872058e-09] [ 3.24304989e-10 -7.95273334e-11 -1.20872058e-09] [-3.24304989e-10 -7.95273334e-11 1.20872058e-09] [-3.24304989e-10 7.95273334e-11 1.20872058e-09] [ 3.24304989e-10 7.95273334e-11 -1.20872058e-09] [-3.24304989e-10 7.95273334e-11 1.20872058e-09] [ 3.24304989e-10 7.95273334e-11 -1.20872058e-09] [-7.76877300e-11 -8.05344316e-10 1.11787556e-11] [ 7.76877300e-11 -8.05344316e-10 -1.11787556e-11] [-7.76877300e-11 -8.05344316e-10 1.11787556e-11] [ 7.76877300e-11 -8.05344316e-10 -1.11787556e-11] [ 7.76877300e-11 8.05344316e-10 -1.11787556e-11] [-7.76877300e-11 8.05344316e-10 1.11787556e-11] [ 7.76877300e-11 8.05344316e-10 -1.11787556e-11] [-7.76877300e-11 8.05344316e-10 1.11787556e-11] [ 3.88782904e-09 -2.89970719e-09 1.08407828e-10] [-3.88782904e-09 -2.89970719e-09 -1.08407828e-10] [ 3.88782904e-09 -2.89970719e-09 1.08407828e-10] [-3.88782904e-09 -2.89970719e-09 -1.08407828e-10] [-3.88782904e-09 2.89970719e-09 -1.08407828e-10] [ 3.88782904e-09 2.89970719e-09 1.08407828e-10] [-3.88782904e-09 2.89970719e-09 -1.08407828e-10] [ 3.88782904e-09 2.89970719e-09 1.08407828e-10] [ 5.06282034e-11 -3.49763147e-10 -1.16866416e-08] [-5.06282034e-11 -3.49763147e-10 1.16866416e-08] [ 5.06282034e-11 -3.49763147e-10 -1.16866416e-08] [-5.06282034e-11 -3.49763147e-10 1.16866416e-08] [-5.06282034e-11 3.49763147e-10 1.16866416e-08] [ 5.06282034e-11 3.49763147e-10 -1.16866416e-08] [-5.06282034e-11 3.49763147e-10 1.16866416e-08] [ 5.06282034e-11 3.49763147e-10 -1.16866416e-08] [ 9.40497965e-10 1.86107798e-09 -5.99368460e-10] [-9.40497965e-10 1.86107798e-09 5.99368460e-10] [ 9.40497965e-10 1.86107798e-09 -5.99368460e-10] [-9.40497965e-10 1.86107798e-09 5.99368460e-10] [-9.40497965e-10 -1.86107798e-09 5.99368460e-10] [ 9.40497965e-10 -1.86107798e-09 -5.99368460e-10] [-9.40497965e-10 -1.86107798e-09 5.99368460e-10] [ 9.40497965e-10 -1.86107798e-09 -5.99368460e-10]] stress = [ 5.14560833e-11 9.04529915e-12 -8.50647868e-11 2.00098458e-27 1.63735081e-11 7.61587089e-29] energy per atom = -7.327375584445357 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0