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 13:27:11 -75.713914 1.782709 BFGS: 1 13:27:11 -76.605831 1.101108 BFGS: 2 13:27:11 -76.892034 0.975332 BFGS: 3 13:27:11 -77.062830 0.958861 BFGS: 4 13:27:11 -77.140217 0.946205 BFGS: 5 13:27:11 -77.292264 0.905542 BFGS: 6 13:27:11 -77.444504 0.859158 BFGS: 7 13:27:11 -77.598813 0.809918 BFGS: 8 13:27:11 -77.755271 0.758891 BFGS: 9 13:27:11 -77.913608 0.705603 BFGS: 10 13:27:12 -78.073520 0.739546 BFGS: 11 13:27:12 -78.234791 0.775995 BFGS: 12 13:27:12 -78.397123 0.809210 BFGS: 13 13:27:12 -78.560342 0.839500 BFGS: 14 13:27:13 -78.724157 0.867327 BFGS: 15 13:27:13 -78.888346 0.893317 BFGS: 16 13:27:13 -79.052499 0.916499 BFGS: 17 13:27:13 -79.216343 0.937332 BFGS: 18 13:27:13 -79.379602 0.955807 BFGS: 19 13:27:14 -79.541984 0.972274 BFGS: 20 13:27:15 -79.703209 0.985885 BFGS: 21 13:27:17 -79.863020 0.997076 BFGS: 22 13:27:18 -80.021171 1.006166 BFGS: 23 13:27:18 -80.177477 1.012391 BFGS: 24 13:27:19 -80.331790 1.016339 BFGS: 25 13:27:19 -80.484048 1.021654 BFGS: 26 13:27:19 -80.634265 1.028670 BFGS: 27 13:27:20 -80.782549 1.033922 BFGS: 28 13:27:20 -80.929264 1.038094 BFGS: 29 13:27:20 -81.074460 1.050047 BFGS: 30 13:27:21 -81.218764 1.120958 BFGS: 31 13:27:21 -81.362760 1.191873 BFGS: 32 13:27:21 -81.507188 1.262820 BFGS: 33 13:27:21 -81.652743 1.334085 BFGS: 34 13:27:21 -81.800395 1.405507 BFGS: 35 13:27:22 -81.950994 1.477519 BFGS: 36 13:27:22 -82.105455 1.549793 BFGS: 37 13:27:22 -82.264333 1.622350 BFGS: 38 13:27:22 -82.427722 1.694984 BFGS: 39 13:27:22 -82.671974 1.774115 BFGS: 40 13:27:23 -83.013206 1.860694 BFGS: 41 13:27:23 -83.585984 1.964099 BFGS: 42 13:27:23 -84.551154 2.085668 BFGS: 43 13:27:23 -85.957732 2.356633 BFGS: 44 13:27:23 -88.104470 3.481266 BFGS: 45 13:27:23 -91.096077 5.132140 BFGS: 46 13:27:24 -95.183312 7.290817 BFGS: 47 13:27:24 -100.521770 9.393446 BFGS: 48 13:27:24 -106.767676 8.696626 BFGS: 49 13:27:24 -109.302678 8.618332 BFGS: 50 13:27:24 -112.914579 5.798109 BFGS: 51 13:27:24 -112.998819 15.499036 BFGS: 52 13:27:24 -114.606866 2.991281 BFGS: 53 13:27:25 -115.197733 2.158372 BFGS: 54 13:27:25 -116.208160 2.100536 BFGS: 55 13:27:25 -116.974785 2.692246 BFGS: 56 13:27:25 -117.622292 2.759057 BFGS: 57 13:27:25 -118.222036 2.480159 BFGS: 58 13:27:25 -118.847647 2.238075 BFGS: 59 13:27:25 -119.508468 2.277594 BFGS: 60 13:27:25 -120.056878 2.910097 BFGS: 61 13:27:26 -121.978501 3.260075 BFGS: 62 13:27:26 -124.745243 4.525845 BFGS: 63 13:27:26 -128.441371 6.188851 BFGS: 64 13:27:26 -133.231111 8.159760 BFGS: 65 13:27:26 -139.131468 9.997592 BFGS: 66 13:27:26 -145.581138 10.283510 BFGS: 67 13:27:27 -150.506518 6.058216 BFGS: 68 13:27:27 -151.642718 9.971901 BFGS: 69 13:27:27 -152.935435 3.418689 BFGS: 70 13:27:27 -153.416059 2.142587 BFGS: 71 13:27:27 -153.788272 2.067095 BFGS: 72 13:27:27 -154.158351 2.073213 BFGS: 73 13:27:27 -154.536585 2.411929 BFGS: 74 13:27:28 -154.901450 2.743640 BFGS: 75 13:27:28 -155.361786 2.752056 BFGS: 76 13:27:28 -156.053770 2.410564 BFGS: 77 13:27:28 -157.044843 2.666616 BFGS: 78 13:27:28 -158.266109 3.012533 BFGS: 79 13:27:28 -159.643304 3.379247 BFGS: 80 13:27:28 -161.058934 3.723638 BFGS: 81 13:27:28 -162.340084 3.993899 BFGS: 82 13:27:28 -163.384591 4.167024 BFGS: 83 13:27:28 -164.203991 4.259755 BFGS: 84 13:27:28 -164.862029 4.303102 BFGS: 85 13:27:29 -165.416187 4.319429 BFGS: 86 13:27:29 -165.904525 4.321899 BFGS: 87 13:27:29 -166.349954 4.317287 BFGS: 88 13:27:29 -166.766171 4.309065 BFGS: 89 13:27:29 -167.161587 4.298993 BFGS: 90 13:27:29 -167.541596 4.288765 BFGS: 91 13:27:30 -167.909717 4.277273 BFGS: 92 13:27:30 -168.268515 4.267321 BFGS: 93 13:27:30 -168.619971 4.256136 BFGS: 94 13:27:31 -168.964742 4.243989 BFGS: 95 13:27:31 -169.303851 4.232259 BFGS: 96 13:27:31 -169.637974 4.220087 BFGS: 97 13:27:32 -169.967728 4.207991 BFGS: 98 13:27:32 -170.293624 4.195881 BFGS: 99 13:27:33 -170.615967 4.183345 BFGS: 100 13:27:33 -170.935083 4.170819 BFGS: 101 13:27:33 -171.251267 4.157858 BFGS: 102 13:27:33 -171.564741 4.144691 BFGS: 103 13:27:34 -171.875718 4.131579 BFGS: 104 13:27:34 -172.184360 4.117807 BFGS: 105 13:27:34 -172.490881 4.103942 BFGS: 106 13:27:34 -172.795734 4.090109 BFGS: 107 13:27:34 -173.098677 4.076779 BFGS: 108 13:27:34 -173.399997 4.061607 BFGS: 109 13:27:35 -173.699798 4.046449 BFGS: 110 13:27:35 -173.998234 4.031088 BFGS: 111 13:27:35 -174.295597 4.017362 BFGS: 112 13:27:35 -174.591816 4.000652 BFGS: 113 13:27:35 -174.887023 3.984266 BFGS: 114 13:27:35 -175.181282 3.966899 BFGS: 115 13:27:35 -175.474701 3.949870 BFGS: 116 13:27:35 -175.767356 3.931833 BFGS: 117 13:27:35 -176.059322 3.913432 BFGS: 118 13:27:35 -176.350669 3.894485 BFGS: 119 13:27:35 -176.641471 3.875732 BFGS: 120 13:27:35 -176.931803 3.855853 BFGS: 121 13:27:36 -177.221774 3.835641 BFGS: 122 13:27:36 -177.511372 3.814974 BFGS: 123 13:27:36 -177.800670 3.793628 BFGS: 124 13:27:36 -178.089725 3.772010 BFGS: 125 13:27:36 -178.378589 3.749606 BFGS: 126 13:27:36 -178.667288 3.726848 BFGS: 127 13:27:36 -178.955860 3.703350 BFGS: 128 13:27:36 -179.244333 3.679541 BFGS: 129 13:27:36 -179.532738 3.654974 BFGS: 130 13:27:36 -179.821086 3.629973 BFGS: 131 13:27:36 -180.109427 3.604875 BFGS: 132 13:27:36 -180.397855 3.578951 BFGS: 133 13:27:36 -180.686297 3.551816 BFGS: 134 13:27:36 -180.974728 3.525143 BFGS: 135 13:27:36 -181.263159 3.498408 BFGS: 136 13:27:36 -181.551591 3.469645 BFGS: 137 13:27:36 -181.840096 3.439478 BFGS: 138 13:27:36 -182.128503 3.410491 BFGS: 139 13:27:36 -182.416971 3.378431 BFGS: 140 13:27:36 -182.705276 3.348765 BFGS: 141 13:27:36 -182.993600 3.314656 BFGS: 142 13:27:37 -183.281600 3.283978 BFGS: 143 13:27:37 -183.569565 3.248786 BFGS: 144 13:27:37 -183.857126 3.215952 BFGS: 145 13:27:37 -184.144516 3.179932 BFGS: 146 13:27:37 -184.431461 3.145296 BFGS: 147 13:27:37 -184.718107 3.108414 BFGS: 148 13:27:38 -185.004284 3.071887 BFGS: 149 13:27:38 -185.290049 3.033815 BFGS: 150 13:27:38 -185.575273 2.995825 BFGS: 151 13:27:38 -185.860041 2.956748 BFGS: 152 13:27:38 -186.144222 2.917382 BFGS: 153 13:27:38 -186.427841 2.877230 BFGS: 154 13:27:38 -186.710815 2.836744 BFGS: 155 13:27:39 -186.993221 2.795685 BFGS: 156 13:27:39 -187.275016 2.754964 BFGS: 157 13:27:39 -187.556333 2.713263 BFGS: 158 13:27:39 -187.837117 2.671336 BFGS: 159 13:27:39 -188.117536 2.629884 BFGS: 160 13:27:39 -188.397516 2.587641 BFGS: 161 13:27:39 -188.677296 2.545824 BFGS: 162 13:27:39 -188.956859 2.503995 BFGS: 163 13:27:39 -189.236466 2.462779 BFGS: 164 13:27:39 -189.516027 2.421282 BFGS: 165 13:27:39 -189.795845 2.381494 BFGS: 166 13:27:39 -190.075826 2.341284 BFGS: 167 13:27:40 -190.356274 2.302686 BFGS: 168 13:27:40 -190.637081 2.264310 BFGS: 169 13:27:40 -190.918547 2.227936 BFGS: 170 13:27:40 -191.200612 2.192608 BFGS: 171 13:27:40 -191.483461 2.158621 BFGS: 172 13:27:40 -191.767026 2.125527 BFGS: 173 13:27:40 -192.051422 2.094533 BFGS: 174 13:27:40 -192.336569 2.065018 BFGS: 175 13:27:40 -192.622271 2.037154 BFGS: 176 13:27:40 -192.908300 2.010293 BFGS: 177 13:27:40 -193.194238 1.984787 BFGS: 178 13:27:40 -193.479923 1.960692 BFGS: 179 13:27:40 -193.765431 1.939195 BFGS: 180 13:27:40 -194.050470 1.930635 BFGS: 181 13:27:40 -194.335038 1.929185 BFGS: 182 13:27:40 -194.618877 1.928255 BFGS: 183 13:27:40 -194.901860 1.926656 BFGS: 184 13:27:40 -195.183860 1.925298 BFGS: 185 13:27:40 -195.464793 1.923608 BFGS: 186 13:27:40 -195.744563 1.921805 BFGS: 187 13:27:40 -196.023128 1.919947 BFGS: 188 13:27:40 -196.300444 1.918497 BFGS: 189 13:27:40 -196.576499 1.916521 BFGS: 190 13:27:40 -196.851253 1.914474 BFGS: 191 13:27:40 -197.124708 1.912793 BFGS: 192 13:27:40 -197.396857 1.910706 BFGS: 193 13:27:40 -197.667773 1.909501 BFGS: 194 13:27:40 -197.937520 1.907316 BFGS: 195 13:27:40 -198.205998 1.905240 BFGS: 196 13:27:40 -198.473322 1.903089 BFGS: 197 13:27:40 -198.739507 1.901020 BFGS: 198 13:27:41 -199.004665 1.898935 BFGS: 199 13:27:41 -199.268854 1.928804 BFGS: 200 13:27:41 -199.532084 1.966814 BFGS: 201 13:27:41 -199.795168 2.015144 BFGS: 202 13:27:41 -200.057381 2.051557 BFGS: 203 13:27:41 -200.318895 2.082047 BFGS: 204 13:27:41 -200.579869 2.111244 BFGS: 205 13:27:41 -200.840246 2.136924 BFGS: 206 13:27:41 -201.100183 2.159855 BFGS: 207 13:27:41 -201.359738 2.180024 BFGS: 208 13:27:41 -201.618979 2.196973 BFGS: 209 13:27:41 -201.877983 2.211644 BFGS: 210 13:27:41 -202.136850 2.222075 BFGS: 211 13:27:41 -202.395644 2.229986 BFGS: 212 13:27:41 -202.654442 2.233905 BFGS: 213 13:27:41 -202.913311 2.235062 BFGS: 214 13:27:41 -203.172322 2.232374 BFGS: 215 13:27:41 -203.431550 2.226735 BFGS: 216 13:27:41 -203.691087 2.218012 BFGS: 217 13:27:41 -203.951172 2.205587 BFGS: 218 13:27:41 -204.211608 2.191101 BFGS: 219 13:27:41 -204.472530 2.174778 BFGS: 220 13:27:41 -204.733951 2.151790 BFGS: 221 13:27:41 -204.995908 2.127878 BFGS: 222 13:27:41 -205.258440 2.098841 BFGS: 223 13:27:41 -205.521599 2.068575 BFGS: 224 13:27:42 -205.785423 2.034074 BFGS: 225 13:27:42 -206.049962 1.997822 BFGS: 226 13:27:42 -206.315317 1.958046 BFGS: 227 13:27:42 -206.581484 1.928049 BFGS: 228 13:27:42 -206.848484 1.932711 BFGS: 229 13:27:42 -207.116609 1.938018 BFGS: 230 13:27:42 -207.385710 1.942958 BFGS: 231 13:27:42 -207.655508 1.948279 BFGS: 232 13:27:43 -207.926361 1.953001 BFGS: 233 13:27:43 -208.198090 1.958249 BFGS: 234 13:27:43 -208.470892 1.963313 BFGS: 235 13:27:43 -208.744630 1.968459 BFGS: 236 13:27:43 -209.019421 1.973380 BFGS: 237 13:27:43 -209.295212 1.978361 BFGS: 238 13:27:43 -209.572125 1.984142 BFGS: 239 13:27:43 -209.849996 1.988921 BFGS: 240 13:27:43 -210.128987 1.994300 BFGS: 241 13:27:43 -210.409055 1.999195 BFGS: 242 13:27:43 -210.690170 2.003559 BFGS: 243 13:27:43 -210.972406 2.009938 BFGS: 244 13:27:44 -211.255938 2.013297 BFGS: 245 13:27:44 -211.540177 2.016941 BFGS: 246 13:27:44 -211.825492 2.019669 BFGS: 247 13:27:44 -212.111592 2.022372 BFGS: 248 13:27:44 -212.398588 2.024273 BFGS: 249 13:27:44 -212.683801 2.026082 BFGS: 250 13:27:44 -212.967310 2.027002 BFGS: 251 13:27:44 -213.248778 2.027796 BFGS: 252 13:27:44 -213.528184 2.027784 BFGS: 253 13:27:44 -213.805428 2.028850 BFGS: 254 13:27:45 -214.079889 2.056456 BFGS: 255 13:27:45 -214.351953 2.086560 BFGS: 256 13:27:45 -214.620971 2.114585 BFGS: 257 13:27:45 -214.887896 2.141581 BFGS: 258 13:27:45 -215.151311 2.167205 BFGS: 259 13:27:45 -215.411644 2.192016 BFGS: 260 13:27:45 -215.668283 2.214678 BFGS: 261 13:27:45 -215.921491 2.236988 BFGS: 262 13:27:45 -216.170739 2.257034 BFGS: 263 13:27:45 -216.416411 2.277410 BFGS: 264 13:27:45 -216.657972 2.294775 BFGS: 265 13:27:46 -216.895789 2.312785 BFGS: 266 13:27:46 -217.129465 2.327500 BFGS: 267 13:27:46 -217.359529 2.343514 BFGS: 268 13:27:46 -217.585399 2.355380 BFGS: 269 13:27:46 -217.807847 2.368885 BFGS: 270 13:27:46 -218.026263 2.377641 BFGS: 271 13:27:46 -218.241415 2.388493 BFGS: 272 13:27:46 -218.452687 2.394323 BFGS: 273 13:27:46 -218.660975 2.402396 BFGS: 274 13:27:47 -218.865526 2.404250 BFGS: 275 13:27:47 -219.067269 2.407977 BFGS: 276 13:27:47 -219.265526 2.406140 BFGS: 277 13:27:47 -219.461161 2.404878 BFGS: 278 13:27:47 -219.653498 2.407385 BFGS: 279 13:27:47 -219.843359 2.413908 BFGS: 280 13:27:47 -220.030078 2.409530 BFGS: 281 13:27:48 -220.214424 2.400069 BFGS: 282 13:27:48 -220.395735 2.380338 BFGS: 283 13:27:48 -220.574765 2.353599 BFGS: 284 13:27:48 -220.750920 2.316779 BFGS: 285 13:27:48 -220.924881 2.272991 BFGS: 286 13:27:48 -221.096152 2.239545 BFGS: 287 13:27:48 -221.265342 2.204752 BFGS: 288 13:27:48 -221.432083 2.164934 BFGS: 289 13:27:49 -221.596985 2.122549 BFGS: 290 13:27:49 -221.759730 2.076141 BFGS: 291 13:27:49 -221.920908 2.027462 BFGS: 292 13:27:49 -222.080291 1.975556 BFGS: 293 13:27:49 -222.238557 1.921824 BFGS: 294 13:27:49 -222.395398 1.865878 BFGS: 295 13:27:49 -222.551477 1.807949 BFGS: 296 13:27:49 -222.706460 1.748792 BFGS: 297 13:27:49 -222.860976 1.687959 BFGS: 298 13:27:49 -223.014638 1.626342 BFGS: 299 13:27:49 -223.167962 1.563483 BFGS: 300 13:27:49 -223.320503 1.500326 BFGS: 301 13:27:49 -223.472476 1.436151 BFGS: 302 13:27:50 -223.623437 1.371614 BFGS: 303 13:27:50 -223.773614 1.306019 BFGS: 304 13:27:50 -223.922271 1.239730 BFGS: 305 13:27:50 -224.069441 1.171740 BFGS: 306 13:27:50 -224.214148 1.103320 BFGS: 307 13:27:50 -224.356392 1.032936 BFGS: 308 13:27:50 -224.495095 0.997662 BFGS: 309 13:27:50 -224.630184 0.994041 BFGS: 310 13:27:50 -224.760458 0.988285 BFGS: 311 13:27:50 -224.885802 0.984374 BFGS: 312 13:27:50 -225.005285 0.978560 BFGS: 313 13:27:51 -225.118885 0.974449 BFGS: 314 13:27:51 -225.225665 0.969075 BFGS: 315 13:27:51 -225.325867 0.966063 BFGS: 316 13:27:51 -225.418764 0.961654 BFGS: 317 13:27:51 -225.504725 0.959598 BFGS: 318 13:27:51 -225.583334 0.956572 BFGS: 319 13:27:51 -225.655151 0.954760 BFGS: 320 13:27:51 -225.720128 0.951325 BFGS: 321 13:27:51 -225.778623 0.949442 BFGS: 322 13:27:51 -225.831184 0.943759 BFGS: 323 13:27:51 -225.878956 0.938989 BFGS: 324 13:27:52 -225.922612 0.929453 BFGS: 325 13:27:52 -225.963859 0.919040 BFGS: 326 13:27:52 -226.003827 0.902891 BFGS: 327 13:27:52 -226.044616 0.884895 BFGS: 328 13:27:52 -226.084799 0.861725 BFGS: 329 13:27:53 -226.123782 0.839138 BFGS: 330 13:27:53 -226.163241 0.815373 BFGS: 331 13:27:53 -226.203611 0.791665 BFGS: 332 13:27:53 -226.245232 0.767713 BFGS: 333 13:27:53 -226.287986 0.744744 BFGS: 334 13:27:53 -226.331835 0.722309 BFGS: 335 13:27:54 -226.376567 0.701044 BFGS: 336 13:27:54 -226.422061 0.680626 BFGS: 337 13:27:54 -226.468123 0.661413 BFGS: 338 13:27:54 -226.514640 0.642990 BFGS: 339 13:27:54 -226.561458 0.626021 BFGS: 340 13:27:54 -226.608521 0.609986 BFGS: 341 13:27:55 -226.655691 0.595143 BFGS: 342 13:27:55 -226.702950 0.593259 BFGS: 343 13:27:55 -226.750236 0.602201 BFGS: 344 13:27:55 -226.797535 0.610525 BFGS: 345 13:27:55 -226.844749 0.618391 BFGS: 346 13:27:55 -226.891925 0.625298 BFGS: 347 13:27:55 -226.938922 0.633652 BFGS: 348 13:27:55 -226.985914 0.641119 BFGS: 349 13:27:56 -227.032829 0.648898 BFGS: 350 13:27:56 -227.079721 0.656938 BFGS: 351 13:27:56 -227.126543 0.665298 BFGS: 352 13:27:56 -227.173285 0.673649 BFGS: 353 13:27:56 -227.219998 0.682597 BFGS: 354 13:27:56 -227.266673 0.691689 BFGS: 355 13:27:56 -227.313303 0.701459 BFGS: 356 13:27:56 -227.359896 0.715166 BFGS: 357 13:27:56 -227.406447 0.742019 BFGS: 358 13:27:57 -227.452963 0.768547 BFGS: 359 13:27:57 -227.499370 0.794771 BFGS: 360 13:27:57 -227.545784 0.820482 BFGS: 361 13:27:57 -227.592221 0.846007 BFGS: 362 13:27:57 -227.638630 0.870999 BFGS: 363 13:27:57 -227.685038 0.895653 BFGS: 364 13:27:57 -227.731400 0.927298 BFGS: 365 13:27:57 -227.777797 0.966172 BFGS: 366 13:27:57 -227.824051 1.005909 BFGS: 367 13:27:58 -227.870223 1.046310 BFGS: 368 13:27:58 -227.916396 1.087872 BFGS: 369 13:27:58 -227.962577 1.130060 BFGS: 370 13:27:58 -228.008684 1.173359 BFGS: 371 13:27:58 -228.054801 1.216463 BFGS: 372 13:27:58 -228.100825 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-349.853368 1.213312 BFGS: 1362 13:29:47 -349.876913 1.216215 BFGS: 1363 13:29:47 -349.900647 1.218572 BFGS: 1364 13:29:47 -349.924567 1.220410 BFGS: 1365 13:29:48 -349.948669 1.221720 BFGS: 1366 13:29:48 -349.972946 1.222508 BFGS: 1367 13:29:48 -349.997330 1.222746 BFGS: 1368 13:29:48 -350.021882 1.222276 BFGS: 1369 13:29:48 -350.046600 1.221534 BFGS: 1370 13:29:48 -350.071377 1.220517 BFGS: 1371 13:29:48 -350.096441 1.219165 BFGS: 1372 13:29:48 -350.121624 1.217245 BFGS: 1373 13:29:48 -350.146982 1.214428 BFGS: 1374 13:29:48 -350.172425 1.211248 BFGS: 1375 13:29:48 -350.197966 1.207606 BFGS: 1376 13:29:48 -350.223600 1.203457 BFGS: 1377 13:29:48 -350.249321 1.198843 BFGS: 1378 13:29:48 -350.275123 1.193756 BFGS: 1379 13:29:49 -350.300983 1.188192 BFGS: 1380 13:29:49 -350.326908 1.182193 BFGS: 1381 13:29:49 -350.352888 1.175721 BFGS: 1382 13:29:49 -350.378900 1.168809 BFGS: 1383 13:29:49 -350.404809 1.161579 BFGS: 1384 13:29:49 -350.430773 1.153672 BFGS: 1385 13:29:49 -350.456796 1.145373 BFGS: 1386 13:29:49 -350.483431 1.135902 BFGS: 1387 13:29:49 -350.509825 1.126655 BFGS: 1388 13:29:49 -350.536068 1.116903 BFGS: 1389 13:29:49 -350.562061 1.106486 BFGS: 1390 13:29:49 -350.587986 1.096128 BFGS: 1391 13:29:49 -350.613905 1.084812 BFGS: 1392 13:29:49 -350.639707 1.073736 BFGS: 1393 13:29:49 -350.665415 1.061871 BFGS: 1394 13:29:49 -350.690958 1.050622 BFGS: 1395 13:29:49 -350.716397 1.037758 BFGS: 1396 13:29:49 -350.741786 1.024477 BFGS: 1397 13:29:49 -350.766998 1.011131 BFGS: 1398 13:29:49 -350.792035 0.997188 BFGS: 1399 13:29:49 -350.816890 0.982849 BFGS: 1400 13:29:49 -350.841553 0.968038 BFGS: 1401 13:29:49 -350.866012 0.952799 BFGS: 1402 13:29:50 -350.890258 0.937108 BFGS: 1403 13:29:50 -350.914111 0.921100 BFGS: 1404 13:29:50 -350.937761 0.904743 BFGS: 1405 13:29:50 -350.961161 0.887814 BFGS: 1406 13:29:50 -350.984293 0.870474 BFGS: 1407 13:29:50 -351.007155 0.852623 BFGS: 1408 13:29:50 -351.029743 0.834325 BFGS: 1409 13:29:50 -351.051987 0.815738 BFGS: 1410 13:29:50 -351.073867 0.796429 BFGS: 1411 13:29:50 -351.095368 0.776754 BFGS: 1412 13:29:50 -351.116475 0.756492 BFGS: 1413 13:29:50 -351.137158 0.735847 BFGS: 1414 13:29:50 -351.157399 0.714668 BFGS: 1415 13:29:50 -351.177163 0.693070 BFGS: 1416 13:29:50 -351.196452 0.671147 BFGS: 1417 13:29:50 -351.215291 0.650065 BFGS: 1418 13:29:50 -351.233624 0.626922 BFGS: 1419 13:29:50 -351.251383 0.603781 BFGS: 1420 13:29:51 -351.268544 0.579514 BFGS: 1421 13:29:51 -351.285027 0.555519 BFGS: 1422 13:29:51 -351.300878 0.530310 BFGS: 1423 13:29:51 -351.316052 0.505689 BFGS: 1424 13:29:51 -351.330486 0.479770 BFGS: 1425 13:29:51 -351.344206 0.453384 BFGS: 1426 13:29:51 -351.357170 0.426286 BFGS: 1427 13:29:51 -351.369345 0.398824 BFGS: 1428 13:29:51 -351.380695 0.370723 BFGS: 1429 13:29:51 -351.391183 0.342245 BFGS: 1430 13:29:51 -351.400782 0.313161 BFGS: 1431 13:29:51 -351.409426 0.283576 BFGS: 1432 13:29:51 -351.417125 0.254705 BFGS: 1433 13:29:51 -351.423847 0.245243 BFGS: 1434 13:29:51 -351.429565 0.239939 BFGS: 1435 13:29:52 -351.434264 0.235742 BFGS: 1436 13:29:52 -351.437968 0.233151 BFGS: 1437 13:29:52 -351.440831 0.233189 BFGS: 1438 13:29:52 -351.443186 0.234775 BFGS: 1439 13:29:52 -351.446263 0.240417 BFGS: 1440 13:29:52 -351.452463 0.245498 BFGS: 1441 13:29:52 -351.459276 0.264081 BFGS: 1442 13:29:52 -351.466394 0.281357 BFGS: 1443 13:29:52 -351.473745 0.296368 BFGS: 1444 13:29:52 -351.480696 0.309024 BFGS: 1445 13:29:52 -351.487065 0.318774 BFGS: 1446 13:29:52 -351.492257 0.323383 BFGS: 1447 13:29:52 -351.496113 0.316198 BFGS: 1448 13:29:52 -351.498269 0.305507 BFGS: 1449 13:29:52 -351.502996 0.296100 BFGS: 1450 13:29:52 -351.507558 0.335640 BFGS: 1451 13:29:52 -351.511213 0.343967 BFGS: 1452 13:29:52 -351.514565 0.352294 BFGS: 1453 13:29:52 -351.517759 0.350418 BFGS: 1454 13:29:52 -351.520891 0.350435 BFGS: 1455 13:29:52 -351.523943 0.345450 BFGS: 1456 13:29:53 -351.526971 0.342619 BFGS: 1457 13:29:53 -351.529972 0.341671 BFGS: 1458 13:29:53 -351.532999 0.339777 BFGS: 1459 13:29:53 -351.536050 0.336283 BFGS: 1460 13:29:53 -351.539141 0.332105 BFGS: 1461 13:29:53 -351.542136 0.328802 BFGS: 1462 13:29:53 -351.545091 0.327271 BFGS: 1463 13:29:53 -351.547986 0.329188 BFGS: 1464 13:29:53 -351.550573 0.335447 BFGS: 1465 13:29:53 -351.552883 0.346767 BFGS: 1466 13:29:53 -351.555005 0.363578 BFGS: 1467 13:29:53 -351.556981 0.374677 BFGS: 1468 13:29:53 -351.560301 0.425470 BFGS: 1469 13:29:53 -351.565964 0.480002 BFGS: 1470 13:29:53 -351.570822 0.524108 BFGS: 1471 13:29:53 -351.575989 0.541153 BFGS: 1472 13:29:53 -351.582261 0.565002 BFGS: 1473 13:29:53 -351.590635 0.575007 BFGS: 1474 13:29:53 -351.602490 0.587343 BFGS: 1475 13:29:53 -351.614375 0.581873 BFGS: 1476 13:29:53 -351.626553 0.567694 BFGS: 1477 13:29:53 -351.636694 0.548449 BFGS: 1478 13:29:54 -351.645051 0.529103 BFGS: 1479 13:29:54 -351.652623 0.506083 BFGS: 1480 13:29:54 -351.659588 0.482594 BFGS: 1481 13:29:54 -351.666161 0.456025 BFGS: 1482 13:29:54 -351.672372 0.428097 BFGS: 1483 13:29:54 -351.678239 0.398033 BFGS: 1484 13:29:54 -351.683701 0.368396 BFGS: 1485 13:29:54 -351.688752 0.338386 BFGS: 1486 13:29:54 -351.693443 0.304443 BFGS: 1487 13:29:54 -351.697782 0.265466 BFGS: 1488 13:29:54 -351.701481 0.239282 BFGS: 1489 13:29:54 -351.704834 0.203647 BFGS: 1490 13:29:54 -351.707752 0.167376 BFGS: 1491 13:29:54 -351.710189 0.127505 BFGS: 1492 13:29:54 -351.712068 0.084999 BFGS: 1493 13:29:54 -351.713301 0.048820 BFGS: 1494 13:29:54 -351.713747 0.026441 BFGS: 1495 13:29:54 -351.713838 0.021788 BFGS: 1496 13:29:54 -351.713997 0.014136 BFGS: 1497 13:29:54 -351.714020 0.007926 BFGS: 1498 13:29:54 -351.714024 0.004532 BFGS: 1499 13:29:55 -351.714027 0.003135 BFGS: 1500 13:29:55 -351.714028 0.001519 BFGS: 1501 13:29:55 -351.714028 0.000515 BFGS: 1502 13:29:55 -351.714028 0.000281 BFGS: 1503 13:29:55 -351.714028 0.000241 BFGS: 1504 13:29:55 -351.714028 0.000088 BFGS: 1505 13:29:55 -351.714028 0.000070 BFGS: 1506 13:29:55 -351.714028 0.000044 BFGS: 1507 13:29:55 -351.714028 0.000024 BFGS: 1508 13:29:55 -351.714028 0.000007 BFGS: 1509 13:29:55 -351.714028 0.000004 BFGS: 1510 13:29:55 -351.714028 0.000002 BFGS: 1511 13:29:55 -351.714028 0.000000 BFGS: 1512 13:29:55 -351.714028 0.000000 BFGS: 1513 13:29:55 -351.714028 0.000000 BFGS: 1514 13:29:55 -351.714028 0.000000 BFGS: 1515 13:29:55 -351.714028 0.000000 BFGS: 1516 13:29:55 -351.714028 0.000000 BFGS: 1517 13:29:55 -351.714028 0.000000 BFGS: 1518 13:29:55 -351.714028 0.000000 BFGS: 1519 13:29:55 -351.714028 0.000000 BFGS: 1520 13:29:56 -351.714028 0.000000 BFGS: 1521 13:29:56 -351.714028 0.000000 BFGS: 1522 13:29:56 -351.714028 0.000000 BFGS: 1523 13:29:56 -351.714028 0.000000 BFGS: 1524 13:29:56 -351.714028 0.000000 BFGS: 1525 13:29:56 -351.714028 0.000000 Minimization converged after 1525 steps. Maximum force component: 6.157443735225381e-09 eV/Angstrom Maximum stress component: 1.3227220395850695e-10 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([[20.054997749730205, -1.560161213857643e-17, 3.124907864048406], [3.722424247619713e-17, 9.2954640944768, 4.882118635322871e-17], [0.5244764980828511, 1.1925119339784236e-16, 2.255157373414568]]) forces = [[ 2.64996807e-09 -1.67714949e-10 8.82151507e-10] [-2.64996807e-09 -1.67714949e-10 -8.82151507e-10] [ 2.64996807e-09 -1.67714949e-10 8.82151507e-10] [-2.64996807e-09 -1.67714949e-10 -8.82151507e-10] [-2.64996807e-09 1.67714949e-10 -8.82151507e-10] [ 2.64996807e-09 1.67714949e-10 8.82151507e-10] [-2.64996807e-09 1.67714949e-10 -8.82151507e-10] [ 2.64996807e-09 1.67714949e-10 8.82151507e-10] [ 1.40147779e-09 -9.56186019e-10 -5.77520518e-10] [-1.40147779e-09 -9.56186019e-10 5.77520518e-10] [ 1.40147779e-09 -9.56186019e-10 -5.77520518e-10] [-1.40147779e-09 -9.56186019e-10 5.77520518e-10] [-1.40147779e-09 9.56186019e-10 5.77520518e-10] [ 1.40147779e-09 9.56186019e-10 -5.77520518e-10] [-1.40147779e-09 9.56186019e-10 5.77520518e-10] [ 1.40147779e-09 9.56186019e-10 -5.77520518e-10] [ 2.24722191e-09 -1.71960583e-09 -5.50999877e-10] [-2.24722191e-09 -1.71960583e-09 5.50999877e-10] [ 2.24722191e-09 -1.71960583e-09 -5.50999877e-10] [-2.24722191e-09 -1.71960583e-09 5.50999877e-10] [-2.24722191e-09 1.71960583e-09 5.50999877e-10] [ 2.24722191e-09 1.71960583e-09 -5.50999877e-10] [-2.24722191e-09 1.71960583e-09 5.50999877e-10] [ 2.24722191e-09 1.71960583e-09 -5.50999877e-10] [-6.15744374e-09 7.00329188e-10 -1.57275635e-09] [ 6.15744374e-09 7.00329188e-10 1.57275635e-09] [-6.15744374e-09 7.00329188e-10 -1.57275635e-09] [ 6.15744374e-09 7.00329188e-10 1.57275635e-09] [ 6.15744374e-09 -7.00329188e-10 1.57275635e-09] [-6.15744374e-09 -7.00329188e-10 -1.57275635e-09] [ 6.15744374e-09 -7.00329188e-10 1.57275635e-09] [-6.15744374e-09 -7.00329188e-10 -1.57275635e-09] [ 3.22924176e-09 1.14450478e-09 -5.10145243e-09] [-3.22924176e-09 1.14450478e-09 5.10145243e-09] [ 3.22924176e-09 1.14450478e-09 -5.10145243e-09] [-3.22924176e-09 1.14450478e-09 5.10145243e-09] [-3.22924176e-09 -1.14450478e-09 5.10145243e-09] [ 3.22924176e-09 -1.14450478e-09 -5.10145243e-09] [-3.22924176e-09 -1.14450478e-09 5.10145243e-09] [ 3.22924176e-09 -1.14450478e-09 -5.10145243e-09] [ 3.48391329e-09 4.11709125e-09 1.28263888e-09] [-3.48391329e-09 4.11709125e-09 -1.28263888e-09] [ 3.48391329e-09 4.11709125e-09 1.28263888e-09] [-3.48391329e-09 4.11709125e-09 -1.28263888e-09] [-3.48391329e-09 -4.11709125e-09 -1.28263888e-09] [ 3.48391329e-09 -4.11709125e-09 1.28263888e-09] [-3.48391329e-09 -4.11709125e-09 -1.28263888e-09] [ 3.48391329e-09 -4.11709125e-09 1.28263888e-09]] stress = [ 6.55879937e-11 -1.32272204e-10 6.40278496e-11 -2.99591484e-28 6.81732772e-11 -4.21470705e-28] energy per atom = -7.327375584445314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0