element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 16:33:39 -227.341755 2.107980 BFGS: 1 16:33:39 -228.164912 1.221715 BFGS: 2 16:33:39 -228.589667 1.272861 BFGS: 3 16:33:39 -228.717843 1.332010 BFGS: 4 16:33:39 -228.899487 1.353265 BFGS: 5 16:33:39 -229.050841 1.347040 BFGS: 6 16:33:39 -229.186395 1.331622 BFGS: 7 16:33:39 -229.312540 1.314499 BFGS: 8 16:33:39 -229.433047 1.298895 BFGS: 9 16:33:39 -229.550294 1.285104 BFGS: 10 16:33:39 -229.665723 1.272253 BFGS: 11 16:33:39 -229.780017 1.273034 BFGS: 12 16:33:39 -229.893996 1.287403 BFGS: 13 16:33:39 -230.007952 1.300425 BFGS: 14 16:33:39 -230.121870 1.310911 BFGS: 15 16:33:39 -230.236015 1.318802 BFGS: 16 16:33:39 -230.350409 1.325989 BFGS: 17 16:33:39 -230.465080 1.332100 BFGS: 18 16:33:39 -230.580036 1.337932 BFGS: 19 16:33:39 -230.695352 1.343859 BFGS: 20 16:33:39 -230.811095 1.349959 BFGS: 21 16:33:39 -230.927309 1.356296 BFGS: 22 16:33:39 -231.043836 1.362770 BFGS: 23 16:33:40 -231.160776 1.368789 BFGS: 24 16:33:40 -231.278152 1.374583 BFGS: 25 16:33:40 -231.395931 1.380349 BFGS: 26 16:33:40 -231.514109 1.386171 BFGS: 27 16:33:40 -231.632552 1.392009 BFGS: 28 16:33:40 -231.751386 1.397810 BFGS: 29 16:33:40 -231.870722 1.404294 BFGS: 30 16:33:40 -231.990753 1.411340 BFGS: 31 16:33:41 -232.111586 1.418110 BFGS: 32 16:33:41 -232.233282 1.424644 BFGS: 33 16:33:41 -232.356004 1.432742 BFGS: 34 16:33:41 -232.480123 1.440460 BFGS: 35 16:33:41 -232.605588 1.447860 BFGS: 36 16:33:41 -232.732381 1.455048 BFGS: 37 16:33:41 -232.860500 1.462020 BFGS: 38 16:33:41 -232.989943 1.468748 BFGS: 39 16:33:41 -233.120655 1.474866 BFGS: 40 16:33:42 -233.252598 1.480875 BFGS: 41 16:33:42 -233.385755 1.486699 BFGS: 42 16:33:42 -233.520117 1.492349 BFGS: 43 16:33:42 -233.655667 1.497760 BFGS: 44 16:33:42 -233.792375 1.502918 BFGS: 45 16:33:42 -233.930202 1.507764 BFGS: 46 16:33:42 -234.069095 1.512269 BFGS: 47 16:33:42 -234.208987 1.516375 BFGS: 48 16:33:42 -234.349796 1.520039 BFGS: 49 16:33:42 -234.491424 1.523201 BFGS: 50 16:33:42 -234.633754 1.525811 BFGS: 51 16:33:42 -234.776654 1.527814 BFGS: 52 16:33:42 -234.920023 1.529472 BFGS: 53 16:33:42 -235.064454 1.532177 BFGS: 54 16:33:43 -235.210152 1.535027 BFGS: 55 16:33:43 -235.356747 1.537222 BFGS: 56 16:33:43 -235.503877 1.538214 BFGS: 57 16:33:43 -235.650822 1.535994 BFGS: 58 16:33:43 -235.796943 1.529436 BFGS: 59 16:33:43 -235.941629 1.519418 BFGS: 60 16:33:43 -236.084613 1.506465 BFGS: 61 16:33:43 -236.225309 1.490425 BFGS: 62 16:33:43 -236.363001 1.469642 BFGS: 63 16:33:43 -236.497438 1.445079 BFGS: 64 16:33:43 -236.628345 1.417427 BFGS: 65 16:33:43 -236.755600 1.387315 BFGS: 66 16:33:43 -236.879097 1.354904 BFGS: 67 16:33:43 -236.998835 1.320813 BFGS: 68 16:33:43 -237.114905 1.287237 BFGS: 69 16:33:43 -237.227508 1.252825 BFGS: 70 16:33:44 -237.336772 1.217947 BFGS: 71 16:33:44 -237.442631 1.181413 BFGS: 72 16:33:44 -237.545172 1.144444 BFGS: 73 16:33:44 -237.644684 1.107678 BFGS: 74 16:33:44 -237.741363 1.071168 BFGS: 75 16:33:44 -237.835451 1.035289 BFGS: 76 16:33:44 -237.927122 0.999776 BFGS: 77 16:33:45 -238.016569 0.964851 BFGS: 78 16:33:45 -238.103757 0.929132 BFGS: 79 16:33:45 -238.188572 0.892703 BFGS: 80 16:33:45 -238.271055 0.855516 BFGS: 81 16:33:45 -238.351309 0.818286 BFGS: 82 16:33:45 -238.429358 0.820323 BFGS: 83 16:33:45 -238.505321 0.822946 BFGS: 84 16:33:45 -238.579231 0.825940 BFGS: 85 16:33:45 -238.651234 0.827118 BFGS: 86 16:33:45 -238.721380 0.828571 BFGS: 87 16:33:46 -238.789835 0.827923 BFGS: 88 16:33:46 -238.856655 0.827484 BFGS: 89 16:33:46 -238.922017 0.824749 BFGS: 90 16:33:46 -238.985973 0.822182 BFGS: 91 16:33:46 -239.048694 0.817224 BFGS: 92 16:33:46 -239.110222 0.812415 BFGS: 93 16:33:46 -239.170710 0.805227 BFGS: 94 16:33:46 -239.230182 0.798179 BFGS: 95 16:33:46 -239.288769 0.788856 BFGS: 96 16:33:47 -239.346474 0.779671 BFGS: 97 16:33:47 -239.403403 0.768384 BFGS: 98 16:33:47 -239.459543 0.757231 BFGS: 99 16:33:47 -239.514972 0.744196 BFGS: 100 16:33:47 -239.569572 0.731265 BFGS: 101 16:33:47 -239.623403 0.715874 BFGS: 102 16:33:47 -239.676457 0.700048 BFGS: 103 16:33:47 -239.728752 0.682789 BFGS: 104 16:33:47 -239.780259 0.665231 BFGS: 105 16:33:47 -239.830985 0.646561 BFGS: 106 16:33:47 -239.880895 0.627693 BFGS: 107 16:33:48 -239.929988 0.607939 BFGS: 108 16:33:48 -239.978228 0.588045 BFGS: 109 16:33:48 -240.025633 0.567447 BFGS: 110 16:33:48 -240.072215 0.547369 BFGS: 111 16:33:48 -240.117957 0.527307 BFGS: 112 16:33:48 -240.162831 0.511232 BFGS: 113 16:33:48 -240.206826 0.498050 BFGS: 114 16:33:48 -240.249914 0.484170 BFGS: 115 16:33:48 -240.292095 0.469647 BFGS: 116 16:33:48 -240.333395 0.454629 BFGS: 117 16:33:48 -240.373797 0.439241 BFGS: 118 16:33:48 -240.413289 0.423403 BFGS: 119 16:33:48 -240.451861 0.407125 BFGS: 120 16:33:48 -240.489524 0.391937 BFGS: 121 16:33:49 -240.526315 0.377089 BFGS: 122 16:33:49 -240.562214 0.361601 BFGS: 123 16:33:49 -240.597222 0.345574 BFGS: 124 16:33:49 -240.631338 0.348747 BFGS: 125 16:33:49 -240.664563 0.362630 BFGS: 126 16:33:49 -240.696897 0.375981 BFGS: 127 16:33:49 -240.728342 0.388773 BFGS: 128 16:33:49 -240.758900 0.400993 BFGS: 129 16:33:49 -240.788574 0.412613 BFGS: 130 16:33:49 -240.817371 0.423613 BFGS: 131 16:33:49 -240.845298 0.433962 BFGS: 132 16:33:49 -240.872363 0.443633 BFGS: 133 16:33:49 -240.898579 0.452590 BFGS: 134 16:33:49 -240.923959 0.460796 BFGS: 135 16:33:49 -240.948520 0.468207 BFGS: 136 16:33:49 -240.972281 0.474775 BFGS: 137 16:33:49 -240.995267 0.480443 BFGS: 138 16:33:49 -241.017504 0.485149 BFGS: 139 16:33:50 -241.039026 0.488820 BFGS: 140 16:33:50 -241.059880 0.490871 BFGS: 141 16:33:50 -241.080072 0.491623 BFGS: 142 16:33:50 -241.099637 0.491120 BFGS: 143 16:33:50 -241.118624 0.489177 BFGS: 144 16:33:50 -241.137096 0.485641 BFGS: 145 16:33:50 -241.155129 0.480327 BFGS: 146 16:33:50 -241.172811 0.473049 BFGS: 147 16:33:50 -241.190250 0.463516 BFGS: 148 16:33:50 -241.207571 0.451361 BFGS: 149 16:33:50 -241.224852 0.436447 BFGS: 150 16:33:50 -241.242114 0.418866 BFGS: 151 16:33:50 -241.259508 0.398451 BFGS: 152 16:33:50 -241.277200 0.374943 BFGS: 153 16:33:50 -241.295353 0.361282 BFGS: 154 16:33:50 -241.314114 0.362232 BFGS: 155 16:33:50 -241.333605 0.361793 BFGS: 156 16:33:50 -241.353902 0.359872 BFGS: 157 16:33:50 -241.375054 0.357909 BFGS: 158 16:33:50 -241.396597 0.354665 BFGS: 159 16:33:50 -241.418305 0.349695 BFGS: 160 16:33:50 -241.439938 0.343211 BFGS: 161 16:33:50 -241.461244 0.335530 BFGS: 162 16:33:50 -241.482002 0.327195 BFGS: 163 16:33:51 -241.502063 0.318648 BFGS: 164 16:33:51 -241.521359 0.310306 BFGS: 165 16:33:51 -241.539824 0.305005 BFGS: 166 16:33:51 -241.557585 0.304275 BFGS: 167 16:33:51 -241.575558 0.303308 BFGS: 168 16:33:51 -241.593572 0.302250 BFGS: 169 16:33:51 -241.611641 0.301149 BFGS: 170 16:33:51 -241.629720 0.300024 BFGS: 171 16:33:51 -241.647727 0.298889 BFGS: 172 16:33:51 -241.665546 0.297745 BFGS: 173 16:33:51 -241.683008 0.296604 BFGS: 174 16:33:51 -241.699057 0.295635 BFGS: 175 16:33:51 -241.715454 0.294450 BFGS: 176 16:33:51 -241.731121 0.293206 BFGS: 177 16:33:51 -241.746339 0.291857 BFGS: 178 16:33:52 -241.761119 0.290415 BFGS: 179 16:33:52 -241.775484 0.288875 BFGS: 180 16:33:52 -241.789450 0.287229 BFGS: 181 16:33:52 -241.803025 0.285469 BFGS: 182 16:33:52 -241.816220 0.283585 BFGS: 183 16:33:52 -241.829039 0.281567 BFGS: 184 16:33:52 -241.841494 0.279652 BFGS: 185 16:33:52 -241.853566 0.278345 BFGS: 186 16:33:52 -241.865167 0.276885 BFGS: 187 16:33:52 -241.876440 0.275170 BFGS: 188 16:33:52 -241.887414 0.276944 BFGS: 189 16:33:53 -241.898164 0.280752 BFGS: 190 16:33:53 -241.908658 0.284281 BFGS: 191 16:33:53 -241.918915 0.287529 BFGS: 192 16:33:53 -241.928952 0.290535 BFGS: 193 16:33:53 -241.938792 0.293369 BFGS: 194 16:33:53 -241.948471 0.295832 BFGS: 195 16:33:53 -241.957986 0.298042 BFGS: 196 16:33:53 -241.967356 0.300019 BFGS: 197 16:33:53 -241.976605 0.301779 BFGS: 198 16:33:53 -241.985753 0.303336 BFGS: 199 16:33:53 -241.994820 0.304701 BFGS: 200 16:33:53 -242.003825 0.305887 BFGS: 201 16:33:53 -242.012785 0.306904 BFGS: 202 16:33:53 -242.021712 0.307765 BFGS: 203 16:33:53 -242.030621 0.308479 BFGS: 204 16:33:53 -242.039519 0.309057 BFGS: 205 16:33:53 -242.048414 0.309507 BFGS: 206 16:33:53 -242.057311 0.309839 BFGS: 207 16:33:53 -242.066216 0.310168 BFGS: 208 16:33:53 -242.075056 0.311057 BFGS: 209 16:33:54 -242.083570 0.312798 BFGS: 210 16:33:54 -242.092005 0.314517 BFGS: 211 16:33:54 -242.100406 0.316143 BFGS: 212 16:33:54 -242.108795 0.317663 BFGS: 213 16:33:54 -242.117182 0.319089 BFGS: 214 16:33:54 -242.125572 0.320432 BFGS: 215 16:33:54 -242.133969 0.321702 BFGS: 216 16:33:54 -242.142374 0.322906 BFGS: 217 16:33:54 -242.150787 0.324050 BFGS: 218 16:33:54 -242.159208 0.325139 BFGS: 219 16:33:54 -242.167635 0.326177 BFGS: 220 16:33:54 -242.176067 0.327167 BFGS: 221 16:33:54 -242.184501 0.328113 BFGS: 222 16:33:54 -242.192934 0.329016 BFGS: 223 16:33:54 -242.201364 0.329880 BFGS: 224 16:33:54 -242.209788 0.330767 BFGS: 225 16:33:54 -242.218203 0.332740 BFGS: 226 16:33:54 -242.226607 0.334679 BFGS: 227 16:33:54 -242.234996 0.336588 BFGS: 228 16:33:54 -242.243368 0.338469 BFGS: 229 16:33:54 -242.251720 0.340325 BFGS: 230 16:33:54 -242.260049 0.342162 BFGS: 231 16:33:54 -242.268362 0.344175 BFGS: 232 16:33:54 -242.277586 0.346615 BFGS: 233 16:33:54 -242.287417 0.348687 BFGS: 234 16:33:54 -242.297651 0.350246 BFGS: 235 16:33:54 -242.307991 0.351329 BFGS: 236 16:33:54 -242.318323 0.352004 BFGS: 237 16:33:54 -242.328557 0.352415 BFGS: 238 16:33:54 -242.338640 0.352587 BFGS: 239 16:33:54 -242.348531 0.352607 BFGS: 240 16:33:54 -242.358203 0.352497 BFGS: 241 16:33:54 -242.367640 0.352305 BFGS: 242 16:33:54 -242.376829 0.352047 BFGS: 243 16:33:54 -242.385764 0.351748 BFGS: 244 16:33:54 -242.394441 0.351419 BFGS: 245 16:33:54 -242.402858 0.351072 BFGS: 246 16:33:54 -242.411013 0.350714 BFGS: 247 16:33:54 -242.418907 0.350352 BFGS: 248 16:33:54 -242.426541 0.349988 BFGS: 249 16:33:54 -242.433916 0.349627 BFGS: 250 16:33:54 -242.441034 0.349268 BFGS: 251 16:33:54 -242.447895 0.348913 BFGS: 252 16:33:54 -242.454503 0.348564 BFGS: 253 16:33:54 -242.460858 0.348220 BFGS: 254 16:33:55 -242.466963 0.347881 BFGS: 255 16:33:55 -242.472821 0.347548 BFGS: 256 16:33:55 -242.478435 0.347219 BFGS: 257 16:33:55 -242.483806 0.346895 BFGS: 258 16:33:55 -242.488939 0.346577 BFGS: 259 16:33:55 -242.493840 0.346264 BFGS: 260 16:33:55 -242.498595 0.346089 BFGS: 261 16:33:55 -242.503183 0.346496 BFGS: 262 16:33:55 -242.507747 0.346979 BFGS: 263 16:33:55 -242.512304 0.347140 BFGS: 264 16:33:55 -242.516835 0.347574 BFGS: 265 16:33:55 -242.521342 0.347685 BFGS: 266 16:33:55 -242.525809 0.347734 BFGS: 267 16:33:55 -242.530238 0.347503 BFGS: 268 16:33:55 -242.534620 0.347137 BFGS: 269 16:33:56 -242.538957 0.346550 BFGS: 270 16:33:56 -242.543245 0.345819 BFGS: 271 16:33:56 -242.547486 0.344911 BFGS: 272 16:33:56 -242.551726 0.343870 BFGS: 273 16:33:56 -242.556333 0.343089 BFGS: 274 16:33:56 -242.561506 0.341856 BFGS: 275 16:33:56 -242.567137 0.339855 BFGS: 276 16:33:56 -242.573226 0.337149 BFGS: 277 16:33:56 -242.579756 0.333887 BFGS: 278 16:33:56 -242.586722 0.330022 BFGS: 279 16:33:56 -242.594117 0.325688 BFGS: 280 16:33:56 -242.601938 0.320858 BFGS: 281 16:33:56 -242.610182 0.315617 BFGS: 282 16:33:56 -242.618851 0.309950 BFGS: 283 16:33:56 -242.627943 0.303910 BFGS: 284 16:33:57 -242.637460 0.297490 BFGS: 285 16:33:57 -242.647401 0.290721 BFGS: 286 16:33:57 -242.657766 0.283601 BFGS: 287 16:33:57 -242.668552 0.276148 BFGS: 288 16:33:57 -242.679757 0.268365 BFGS: 289 16:33:57 -242.691374 0.260263 BFGS: 290 16:33:57 -242.703394 0.251846 BFGS: 291 16:33:57 -242.715807 0.243126 BFGS: 292 16:33:57 -242.728598 0.234108 BFGS: 293 16:33:57 -242.741750 0.224803 BFGS: 294 16:33:57 -242.755240 0.215220 BFGS: 295 16:33:57 -242.769043 0.205372 BFGS: 296 16:33:57 -242.783130 0.195272 BFGS: 297 16:33:58 -242.797469 0.184934 BFGS: 298 16:33:58 -242.812024 0.174376 BFGS: 299 16:33:58 -242.826755 0.163616 BFGS: 300 16:33:58 -242.841623 0.152674 BFGS: 301 16:33:58 -242.856439 0.141778 BFGS: 302 16:33:58 -242.870140 0.130252 BFGS: 303 16:33:58 -242.882806 0.118346 BFGS: 304 16:33:58 -242.894335 0.105934 BFGS: 305 16:33:58 -242.904904 0.093614 BFGS: 306 16:33:58 -242.914481 0.088636 BFGS: 307 16:33:58 -242.923171 0.083919 BFGS: 308 16:33:58 -242.930975 0.079218 BFGS: 309 16:33:58 -242.937999 0.074410 BFGS: 310 16:33:58 -242.944216 0.069391 BFGS: 311 16:33:58 -242.949697 0.064179 BFGS: 312 16:33:58 -242.954453 0.058745 BFGS: 313 16:33:58 -242.958541 0.053101 BFGS: 314 16:33:59 -242.961982 0.047213 BFGS: 315 16:33:59 -242.964825 0.041079 BFGS: 316 16:33:59 -242.967101 0.034650 BFGS: 317 16:33:59 -242.968862 0.027898 BFGS: 318 16:33:59 -242.970154 0.032819 BFGS: 319 16:33:59 -242.971051 0.036000 BFGS: 320 16:33:59 -242.971655 0.035947 BFGS: 321 16:33:59 -242.972063 0.030847 BFGS: 322 16:33:59 -242.972577 0.017812 BFGS: 323 16:33:59 -242.972890 0.011580 BFGS: 324 16:33:59 -242.972975 0.010073 BFGS: 325 16:33:59 -242.972995 0.008097 BFGS: 326 16:33:59 -242.973013 0.006825 BFGS: 327 16:33:59 -242.973071 0.004883 BFGS: 328 16:33:59 -242.973133 0.005122 BFGS: 329 16:33:59 -242.973175 0.004250 BFGS: 330 16:33:59 -242.973187 0.003419 BFGS: 331 16:33:59 -242.973191 0.003894 BFGS: 332 16:33:59 -242.973193 0.003906 BFGS: 333 16:33:59 -242.973194 0.003771 BFGS: 334 16:33:59 -242.973195 0.003566 BFGS: 335 16:33:59 -242.973195 0.003569 BFGS: 336 16:33:59 -242.973195 0.003618 BFGS: 337 16:33:59 -242.973195 0.003648 BFGS: 338 16:34:00 -242.973195 0.003828 BFGS: 339 16:34:00 -242.973195 0.003940 BFGS: 340 16:34:00 -242.973195 0.004220 BFGS: 341 16:34:00 -242.973195 0.004604 BFGS: 342 16:34:00 -242.973195 0.005241 BFGS: 343 16:34:00 -242.973197 0.006186 BFGS: 344 16:34:00 -242.973200 0.007511 BFGS: 345 16:34:00 -242.973206 0.008966 BFGS: 346 16:34:00 -242.973219 0.009483 BFGS: 347 16:34:00 -242.973235 0.007880 BFGS: 348 16:34:00 -242.973244 0.003780 BFGS: 349 16:34:00 -242.973247 0.000679 BFGS: 350 16:34:00 -242.973247 0.000028 BFGS: 351 16:34:00 -242.973247 0.000007 BFGS: 352 16:34:00 -242.973247 0.000000 BFGS: 353 16:34:00 -242.973247 0.000000 Minimization converged after 353 steps. Maximum force component: 6.014827762905732e-09 eV/Angstrom Maximum stress component: 8.318301334083362e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.25974100e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.25974100e-01 0.00000000e+00] [3.74025900e-01 3.74025900e-01 7.55339341e-34] [3.74025900e-01 1.85912629e-32 0.00000000e+00] [1.00000000e+00 3.74025900e-01 0.00000000e+00] [6.25974100e-01 6.25974100e-01 0.00000000e+00] [7.92860971e-01 2.07139029e-01 0.00000000e+00] [7.92860971e-01 5.85721941e-01 0.00000000e+00] [4.14278059e-01 2.07139029e-01 2.41160434e-35] [2.07139029e-01 7.92860971e-01 0.00000000e+00] [2.07139029e-01 4.14278059e-01 1.24495231e-35] [5.85721941e-01 7.92860971e-01 0.00000000e+00] [4.21262334e-01 5.78737666e-01 0.00000000e+00] [4.21262334e-01 8.42524669e-01 6.28904664e-37] [1.57475331e-01 5.78737666e-01 1.35378378e-35] [5.78737666e-01 4.21262334e-01 0.00000000e+00] [5.78737666e-01 1.57475331e-01 9.97461867e-36] [8.42524669e-01 4.21262334e-01 0.00000000e+00] [7.64301320e-01 2.35698680e-01 5.00000000e-01] [7.64301320e-01 5.28602641e-01 5.00000000e-01] [4.71397359e-01 2.35698680e-01 5.00000000e-01] [2.35698680e-01 7.64301320e-01 5.00000000e-01] [2.35698680e-01 4.71397359e-01 5.00000000e-01] [5.28602641e-01 7.64301320e-01 5.00000000e-01] [6.69408762e-01 1.25574681e-01 1.00000000e+00] [8.74425319e-01 5.43834081e-01 1.00000000e+00] [4.56165919e-01 3.30591238e-01 1.00000000e+00] [3.30591238e-01 8.74425319e-01 1.00000000e+00] [1.25574681e-01 4.56165919e-01 1.00000000e+00] [5.43834081e-01 6.69408762e-01 1.00000000e+00] [1.25574681e-01 6.69408762e-01 1.26163393e-10] [5.43834081e-01 8.74425319e-01 1.26163393e-10] [3.30591238e-01 4.56165919e-01 1.26163394e-10] [8.74425319e-01 3.30591238e-01 1.26163393e-10] [4.56165919e-01 1.25574681e-01 1.26163393e-10] [6.69408762e-01 5.43834081e-01 1.26163393e-10]] cellpar = Cell([[14.162915533433969, -7.631888958007578e-17, -8.379074193423e-37], [-7.0814577667169845, 12.265444643607054, -1.866929742386442e-36], [7.900491998724119e-37, -1.012649981431965e-36, 5.452594612623963]]) forces = [[ 9.44185201e-10 -5.07497560e-27 -3.58444893e-31] [-4.72092600e-10 8.17688370e-10 -1.61300202e-30] [-4.72092600e-10 -8.17688370e-10 -5.37667340e-31] [-9.44185201e-10 5.08787657e-27 -1.79222447e-31] [ 4.72092600e-10 -8.17688370e-10 -1.79222447e-31] [ 4.72092600e-10 8.17688370e-10 -1.80320727e-46] [-7.83732721e-10 4.52488297e-10 -8.96112234e-32] [-5.42864840e-26 -9.04976595e-10 1.68658461e-46] [ 7.83732721e-10 4.52488297e-10 -2.68833670e-31] [ 7.83732721e-10 -4.52488297e-10 -8.96112234e-32] [-4.91110926e-26 9.04976595e-10 -3.13639282e-31] [-7.83732721e-10 -4.52488297e-10 -4.48056117e-32] [-4.57382017e-09 2.64069631e-09 -7.16889787e-31] [ 5.58428022e-25 -5.28139262e-09 -1.79222447e-31] [ 4.57382017e-09 2.64069631e-09 5.37667340e-31] [ 4.57382017e-09 -2.64069631e-09 -1.79222447e-31] [-1.44837716e-25 5.28139262e-09 1.79222447e-31] [-4.57382017e-09 -2.64069631e-09 -7.16889787e-31] [-6.65086576e-10 3.83987914e-10 2.24028058e-31] [-1.20210419e-26 -7.67975827e-10 1.43125935e-46] [ 6.65086576e-10 3.83987914e-10 -8.96112234e-32] [ 6.65086576e-10 -3.83987914e-10 8.96112234e-32] [ 1.20210419e-26 7.67975827e-10 -1.43125935e-46] [-6.65086576e-10 -3.83987914e-10 -8.96112234e-32] [-1.18804753e-09 -6.01482776e-09 4.80601242e-10] [ 5.80301741e-09 1.97853454e-09 4.80601242e-10] [-4.61496987e-09 4.03629323e-09 4.80601242e-10] [ 1.18804753e-09 6.01482776e-09 4.80601242e-10] [-5.80301741e-09 -1.97853454e-09 4.80601242e-10] [ 4.61496987e-09 -4.03629323e-09 4.80601242e-10] [-4.61496987e-09 -4.03629323e-09 -4.80601242e-10] [-1.18804753e-09 6.01482776e-09 -4.80601242e-10] [ 5.80301741e-09 -1.97853454e-09 -4.80601242e-10] [ 4.61496987e-09 4.03629323e-09 -4.80601242e-10] [ 1.18804753e-09 -6.01482776e-09 -4.80601242e-10] [-5.80301741e-09 1.97853454e-09 -4.80601242e-10]] stress = [-8.31830133e-11 -8.31830133e-11 -4.49277572e-11 6.14345523e-35 1.06407766e-34 -1.82037453e-26] energy per atom = -6.7492568521342315 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 16:34:04 -217.844201 10.517398 BFGS: 1 16:34:04 -220.513764 5.807899 BFGS: 2 16:34:05 -222.227186 2.442695 BFGS: 3 16:34:05 -222.988455 2.389099 BFGS: 4 16:34:05 -223.320123 2.551350 BFGS: 5 16:34:05 -223.593051 2.635413 BFGS: 6 16:34:05 -223.848405 2.685892 BFGS: 7 16:34:05 -224.094128 2.719433 BFGS: 8 16:34:05 -224.332579 2.743515 BFGS: 9 16:34:05 -224.564402 2.755832 BFGS: 10 16:34:05 -224.790324 2.766299 BFGS: 11 16:34:05 -225.010901 2.774073 BFGS: 12 16:34:05 -225.226801 2.779869 BFGS: 13 16:34:05 -225.438595 2.784100 BFGS: 14 16:34:05 -225.646810 2.787052 BFGS: 15 16:34:05 -225.851928 2.788938 BFGS: 16 16:34:06 -226.054385 2.789920 BFGS: 17 16:34:06 -226.254580 2.790122 BFGS: 18 16:34:06 -226.452914 2.789670 BFGS: 19 16:34:06 -226.649658 2.788709 BFGS: 20 16:34:06 -226.845087 2.787880 BFGS: 21 16:34:06 -227.039326 2.786858 BFGS: 22 16:34:06 -227.232566 2.785341 BFGS: 23 16:34:06 -227.425023 2.783378 BFGS: 24 16:34:06 -227.616802 2.779697 BFGS: 25 16:34:06 -227.807916 2.774068 BFGS: 26 16:34:06 -227.998628 2.767613 BFGS: 27 16:34:06 -228.188956 2.760512 BFGS: 28 16:34:06 -228.378961 2.752861 BFGS: 29 16:34:06 -228.568709 2.744725 BFGS: 30 16:34:06 -228.758269 2.736140 BFGS: 31 16:34:06 -228.947700 2.726592 BFGS: 32 16:34:06 -229.136843 2.715226 BFGS: 33 16:34:06 -229.325614 2.701779 BFGS: 34 16:34:06 -229.513878 2.687301 BFGS: 35 16:34:06 -229.701636 2.673930 BFGS: 36 16:34:06 -229.888716 2.660338 BFGS: 37 16:34:06 -230.075036 2.645020 BFGS: 38 16:34:06 -230.260284 2.627204 BFGS: 39 16:34:06 -230.444546 2.608642 BFGS: 40 16:34:06 -230.627692 2.589378 BFGS: 41 16:34:06 -230.809722 2.569391 BFGS: 42 16:34:07 -230.990478 2.546880 BFGS: 43 16:34:07 -231.169750 2.523581 BFGS: 44 16:34:07 -231.347432 2.499635 BFGS: 45 16:34:07 -231.523532 2.475016 BFGS: 46 16:34:07 -231.698004 2.449731 BFGS: 47 16:34:07 -231.870768 2.425362 BFGS: 48 16:34:07 -232.041664 2.400700 BFGS: 49 16:34:07 -232.210627 2.375287 BFGS: 50 16:34:07 -232.377583 2.349164 BFGS: 51 16:34:07 -232.542457 2.322374 BFGS: 52 16:34:07 -232.705178 2.294959 BFGS: 53 16:34:07 -232.865675 2.266972 BFGS: 54 16:34:07 -233.023881 2.238478 BFGS: 55 16:34:07 -233.179733 2.209551 BFGS: 56 16:34:07 -233.333174 2.180280 BFGS: 57 16:34:07 -233.484154 2.150772 BFGS: 58 16:34:07 -233.632634 2.121145 BFGS: 59 16:34:07 -233.778586 2.091532 BFGS: 60 16:34:07 -233.921992 2.062078 BFGS: 61 16:34:07 -234.062852 2.032938 BFGS: 62 16:34:07 -234.201176 2.004275 BFGS: 63 16:34:07 -234.336991 1.976254 BFGS: 64 16:34:07 -234.470347 1.949383 BFGS: 65 16:34:07 -234.601283 1.923473 BFGS: 66 16:34:07 -234.729860 1.898671 BFGS: 67 16:34:07 -234.856160 1.875095 BFGS: 68 16:34:07 -234.980274 1.852846 BFGS: 69 16:34:08 -235.102307 1.831982 BFGS: 70 16:34:08 -235.222374 1.812520 BFGS: 71 16:34:08 -235.340595 1.794416 BFGS: 72 16:34:08 -235.457095 1.777568 BFGS: 73 16:34:08 -235.571992 1.761812 BFGS: 74 16:34:08 -235.685396 1.746938 BFGS: 75 16:34:08 -235.797396 1.732719 BFGS: 76 16:34:08 -235.907907 1.716511 BFGS: 77 16:34:08 -236.017011 1.700370 BFGS: 78 16:34:08 -236.124638 1.684352 BFGS: 79 16:34:08 -236.230801 1.668381 BFGS: 80 16:34:08 -236.335448 1.652458 BFGS: 81 16:34:08 -236.438547 1.636551 BFGS: 82 16:34:08 -236.540043 1.620649 BFGS: 83 16:34:08 -236.639850 1.603526 BFGS: 84 16:34:08 -236.737681 1.584586 BFGS: 85 16:34:08 -236.833502 1.565466 BFGS: 86 16:34:08 -236.927232 1.546188 BFGS: 87 16:34:08 -237.018801 1.526763 BFGS: 88 16:34:08 -237.108144 1.507204 BFGS: 89 16:34:08 -237.195211 1.487522 BFGS: 90 16:34:08 -237.279961 1.467728 BFGS: 91 16:34:08 -237.362365 1.447831 BFGS: 92 16:34:08 -237.442414 1.427843 BFGS: 93 16:34:08 -237.520111 1.407642 BFGS: 94 16:34:08 -237.595479 1.387268 BFGS: 95 16:34:08 -237.668558 1.366815 BFGS: 96 16:34:09 -237.739487 1.348350 BFGS: 97 16:34:09 -237.808633 1.331610 BFGS: 98 16:34:09 -237.876017 1.314883 BFGS: 99 16:34:09 -237.941690 1.298117 BFGS: 100 16:34:09 -238.005695 1.281306 BFGS: 101 16:34:09 -238.068280 1.267604 BFGS: 102 16:34:09 -238.129580 1.254331 BFGS: 103 16:34:09 -238.189586 1.241057 BFGS: 104 16:34:09 -238.248336 1.227744 BFGS: 105 16:34:09 -238.305868 1.214375 BFGS: 106 16:34:09 -238.362298 1.202974 BFGS: 107 16:34:09 -238.417757 1.193461 BFGS: 108 16:34:09 -238.472249 1.184331 BFGS: 109 16:34:09 -238.525814 1.175236 BFGS: 110 16:34:09 -238.578493 1.166140 BFGS: 111 16:34:09 -238.630327 1.157003 BFGS: 112 16:34:09 -238.681352 1.147802 BFGS: 113 16:34:09 -238.731605 1.138515 BFGS: 114 16:34:09 -238.781122 1.129127 BFGS: 115 16:34:09 -238.829937 1.119627 BFGS: 116 16:34:09 -238.878083 1.110010 BFGS: 117 16:34:09 -238.925594 1.100270 BFGS: 118 16:34:09 -238.972503 1.090408 BFGS: 119 16:34:09 -239.018839 1.080425 BFGS: 120 16:34:10 -239.064633 1.070322 BFGS: 121 16:34:10 -239.109913 1.060106 BFGS: 122 16:34:10 -239.154704 1.049780 BFGS: 123 16:34:10 -239.199030 1.039353 BFGS: 124 16:34:10 -239.242914 1.028831 BFGS: 125 16:34:10 -239.286376 1.018222 BFGS: 126 16:34:10 -239.329433 1.007534 BFGS: 127 16:34:10 -239.372101 0.996775 BFGS: 128 16:34:10 -239.414393 0.985953 BFGS: 129 16:34:10 -239.456322 0.975077 BFGS: 130 16:34:10 -239.497897 0.964153 BFGS: 131 16:34:10 -239.539127 0.953189 BFGS: 132 16:34:10 -239.580016 0.942193 BFGS: 133 16:34:10 -239.620572 0.931170 BFGS: 134 16:34:10 -239.660796 0.920127 BFGS: 135 16:34:10 -239.700692 0.909069 BFGS: 136 16:34:10 -239.740260 0.898002 BFGS: 137 16:34:10 -239.779500 0.886929 BFGS: 138 16:34:10 -239.818412 0.875856 BFGS: 139 16:34:10 -239.856994 0.864786 BFGS: 140 16:34:10 -239.895243 0.853722 BFGS: 141 16:34:10 -239.933156 0.842668 BFGS: 142 16:34:10 -239.970730 0.831625 BFGS: 143 16:34:10 -240.007960 0.820597 BFGS: 144 16:34:11 -240.044843 0.809586 BFGS: 145 16:34:11 -240.081374 0.798593 BFGS: 146 16:34:11 -240.117548 0.787620 BFGS: 147 16:34:11 -240.153359 0.776670 BFGS: 148 16:34:11 -240.188804 0.765744 BFGS: 149 16:34:11 -240.223877 0.754843 BFGS: 150 16:34:11 -240.258574 0.743968 BFGS: 151 16:34:11 -240.292889 0.733122 BFGS: 152 16:34:11 -240.326818 0.722305 BFGS: 153 16:34:11 -240.360356 0.711519 BFGS: 154 16:34:11 -240.393500 0.700763 BFGS: 155 16:34:11 -240.426246 0.690041 BFGS: 156 16:34:11 -240.458589 0.679351 BFGS: 157 16:34:11 -240.490527 0.668695 BFGS: 158 16:34:11 -240.522056 0.658074 BFGS: 159 16:34:11 -240.553174 0.647489 BFGS: 160 16:34:11 -240.583878 0.636939 BFGS: 161 16:34:11 -240.614165 0.626426 BFGS: 162 16:34:11 -240.644035 0.615949 BFGS: 163 16:34:11 -240.673486 0.605643 BFGS: 164 16:34:11 -240.702544 0.596417 BFGS: 165 16:34:11 -240.731226 0.587665 BFGS: 166 16:34:11 -240.759529 0.578960 BFGS: 167 16:34:11 -240.787465 0.570966 BFGS: 168 16:34:12 -240.815062 0.563659 BFGS: 169 16:34:12 -240.842314 0.556400 BFGS: 170 16:34:12 -240.869227 0.549184 BFGS: 171 16:34:12 -240.895806 0.542010 BFGS: 172 16:34:12 -240.922057 0.534876 BFGS: 173 16:34:12 -240.947984 0.527782 BFGS: 174 16:34:12 -240.973590 0.520727 BFGS: 175 16:34:12 -240.998893 0.514463 BFGS: 176 16:34:12 -241.023923 0.508829 BFGS: 177 16:34:12 -241.048678 0.503242 BFGS: 178 16:34:12 -241.073165 0.497697 BFGS: 179 16:34:12 -241.097393 0.492192 BFGS: 180 16:34:12 -241.121368 0.486724 BFGS: 181 16:34:12 -241.145094 0.481291 BFGS: 182 16:34:12 -241.168577 0.475892 BFGS: 183 16:34:12 -241.191822 0.471692 BFGS: 184 16:34:12 -241.214831 0.471538 BFGS: 185 16:34:12 -241.237610 0.471365 BFGS: 186 16:34:12 -241.260161 0.471170 BFGS: 187 16:34:12 -241.282488 0.470952 BFGS: 188 16:34:12 -241.304594 0.470708 BFGS: 189 16:34:12 -241.326481 0.470437 BFGS: 190 16:34:12 -241.348153 0.470137 BFGS: 191 16:34:12 -241.369612 0.469809 BFGS: 192 16:34:12 -241.390860 0.469450 BFGS: 193 16:34:13 -241.411901 0.469060 BFGS: 194 16:34:13 -241.432735 0.468637 BFGS: 195 16:34:13 -241.453367 0.468182 BFGS: 196 16:34:13 -241.473796 0.467694 BFGS: 197 16:34:13 -241.494027 0.467172 BFGS: 198 16:34:13 -241.514059 0.466615 BFGS: 199 16:34:13 -241.533896 0.466022 BFGS: 200 16:34:13 -241.553539 0.465395 BFGS: 201 16:34:13 -241.572990 0.464731 BFGS: 202 16:34:13 -241.592250 0.464030 BFGS: 203 16:34:13 -241.611322 0.463293 BFGS: 204 16:34:13 -241.630206 0.462518 BFGS: 205 16:34:13 -241.648904 0.461705 BFGS: 206 16:34:13 -241.667417 0.460855 BFGS: 207 16:34:13 -241.685747 0.459966 BFGS: 208 16:34:13 -241.703896 0.459039 BFGS: 209 16:34:13 -241.721864 0.458072 BFGS: 210 16:34:13 -241.739653 0.457067 BFGS: 211 16:34:13 -241.757264 0.456021 BFGS: 212 16:34:13 -241.774698 0.454937 BFGS: 213 16:34:13 -241.791956 0.453815 BFGS: 214 16:34:13 -241.808953 0.452826 BFGS: 215 16:34:13 -241.825752 0.451256 BFGS: 216 16:34:13 -241.842338 0.449066 BFGS: 217 16:34:14 -241.858751 0.446180 BFGS: 218 16:34:14 -241.874967 0.442778 BFGS: 219 16:34:14 -241.890972 0.438916 BFGS: 220 16:34:14 -241.906749 0.434669 BFGS: 221 16:34:14 -241.922286 0.430082 BFGS: 222 16:34:14 -241.937568 0.425195 BFGS: 223 16:34:14 -241.952582 0.420038 BFGS: 224 16:34:14 -241.967316 0.414637 BFGS: 225 16:34:14 -241.981758 0.409014 BFGS: 226 16:34:14 -241.995902 0.403097 BFGS: 227 16:34:14 -242.009790 0.396734 BFGS: 228 16:34:14 -242.023437 0.390044 BFGS: 229 16:34:14 -242.036825 0.383087 BFGS: 230 16:34:14 -242.049943 0.375886 BFGS: 231 16:34:14 -242.062779 0.368479 BFGS: 232 16:34:14 -242.075324 0.360884 BFGS: 233 16:34:14 -242.087568 0.353122 BFGS: 234 16:34:14 -242.099503 0.345208 BFGS: 235 16:34:14 -242.111147 0.336914 BFGS: 236 16:34:14 -242.122570 0.328352 BFGS: 237 16:34:14 -242.133776 0.319576 BFGS: 238 16:34:14 -242.144755 0.310616 BFGS: 239 16:34:14 -242.155502 0.301496 BFGS: 240 16:34:14 -242.166011 0.292235 BFGS: 241 16:34:14 -242.176277 0.282849 BFGS: 242 16:34:14 -242.186294 0.273353 BFGS: 243 16:34:15 -242.196060 0.263759 BFGS: 244 16:34:15 -242.205570 0.254078 BFGS: 245 16:34:15 -242.214822 0.244321 BFGS: 246 16:34:15 -242.223814 0.234495 BFGS: 247 16:34:15 -242.232545 0.224609 BFGS: 248 16:34:15 -242.241012 0.214671 BFGS: 249 16:34:15 -242.249216 0.204685 BFGS: 250 16:34:15 -242.257156 0.194660 BFGS: 251 16:34:15 -242.264833 0.184599 BFGS: 252 16:34:15 -242.272247 0.174509 BFGS: 253 16:34:15 -242.279400 0.164394 BFGS: 254 16:34:15 -242.286293 0.154258 BFGS: 255 16:34:15 -242.292928 0.144107 BFGS: 256 16:34:15 -242.299308 0.133944 BFGS: 257 16:34:15 -242.305435 0.123773 BFGS: 258 16:34:15 -242.311313 0.113598 BFGS: 259 16:34:15 -242.316944 0.103422 BFGS: 260 16:34:15 -242.322335 0.093249 BFGS: 261 16:34:15 -242.327487 0.083082 BFGS: 262 16:34:15 -242.332408 0.072925 BFGS: 263 16:34:15 -242.337102 0.063569 BFGS: 264 16:34:15 -242.341580 0.062619 BFGS: 265 16:34:15 -242.345848 0.061792 BFGS: 266 16:34:15 -242.349913 0.061111 BFGS: 267 16:34:15 -242.353783 0.060577 BFGS: 268 16:34:15 -242.357467 0.060198 BFGS: 269 16:34:15 -242.360973 0.059980 BFGS: 270 16:34:15 -242.364310 0.059929 BFGS: 271 16:34:15 -242.367488 0.060049 BFGS: 272 16:34:15 -242.370518 0.060343 BFGS: 273 16:34:16 -242.373409 0.060815 BFGS: 274 16:34:16 -242.376173 0.061466 BFGS: 275 16:34:16 -242.378820 0.062298 BFGS: 276 16:34:16 -242.381364 0.067883 BFGS: 277 16:34:16 -242.383815 0.077506 BFGS: 278 16:34:16 -242.386186 0.087059 BFGS: 279 16:34:16 -242.388490 0.096541 BFGS: 280 16:34:16 -242.390738 0.105948 BFGS: 281 16:34:16 -242.392943 0.115279 BFGS: 282 16:34:16 -242.395115 0.124532 BFGS: 283 16:34:16 -242.397268 0.133704 BFGS: 284 16:34:16 -242.399411 0.142793 BFGS: 285 16:34:16 -242.401551 0.151765 BFGS: 286 16:34:16 -242.403469 0.160343 BFGS: 287 16:34:16 -242.405108 0.168675 BFGS: 288 16:34:16 -242.406608 0.176736 BFGS: 289 16:34:16 -242.408158 0.184377 BFGS: 290 16:34:16 -242.410030 0.191361 BFGS: 291 16:34:16 -242.412551 0.197276 BFGS: 292 16:34:16 -242.416073 0.201477 BFGS: 293 16:34:16 -242.420967 0.202946 BFGS: 294 16:34:16 -242.427642 0.200037 BFGS: 295 16:34:16 -242.436595 0.189880 BFGS: 296 16:34:16 -242.448528 0.166562 BFGS: 297 16:34:16 -242.463154 0.175031 BFGS: 298 16:34:16 -242.475082 0.205516 BFGS: 299 16:34:16 -242.484631 0.209109 BFGS: 300 16:34:16 -242.489867 0.194450 BFGS: 301 16:34:16 -242.494234 0.173976 BFGS: 302 16:34:16 -242.497995 0.150627 BFGS: 303 16:34:17 -242.501176 0.124978 BFGS: 304 16:34:17 -242.503768 0.096816 BFGS: 305 16:34:17 -242.505757 0.070009 BFGS: 306 16:34:17 -242.507145 0.055211 BFGS: 307 16:34:17 -242.507826 0.043410 BFGS: 308 16:34:17 -242.509088 0.051857 BFGS: 309 16:34:17 -242.509910 0.049366 BFGS: 310 16:34:17 -242.510213 0.036258 BFGS: 311 16:34:17 -242.510299 0.026694 BFGS: 312 16:34:17 -242.510384 0.016914 BFGS: 313 16:34:17 -242.510513 0.019494 BFGS: 314 16:34:17 -242.510665 0.019856 BFGS: 315 16:34:17 -242.510798 0.018749 BFGS: 316 16:34:17 -242.510881 0.015148 BFGS: 317 16:34:17 -242.510922 0.007751 BFGS: 318 16:34:17 -242.510935 0.004250 BFGS: 319 16:34:17 -242.510939 0.003208 BFGS: 320 16:34:17 -242.510942 0.002552 BFGS: 321 16:34:17 -242.510946 0.002234 BFGS: 322 16:34:17 -242.510952 0.003164 BFGS: 323 16:34:17 -242.510959 0.004154 BFGS: 324 16:34:17 -242.510962 0.002979 BFGS: 325 16:34:17 -242.510963 0.001686 BFGS: 326 16:34:17 -242.510964 0.000601 BFGS: 327 16:34:17 -242.510964 0.000281 BFGS: 328 16:34:17 -242.510964 0.000215 BFGS: 329 16:34:17 -242.510964 0.000050 BFGS: 330 16:34:17 -242.510964 0.000007 BFGS: 331 16:34:17 -242.510964 0.000002 BFGS: 332 16:34:17 -242.510964 0.000000 BFGS: 333 16:34:17 -242.510964 0.000000 Minimization converged after 333 steps. Maximum force component: 4.610234957594252e-09 eV/Angstrom Maximum stress component: 7.165472433748291e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.28439731e-01 0.00000000e+00 1.40028951e-34] [1.00000000e+00 6.28439731e-01 9.32432132e-34] [3.71560269e-01 3.71560269e-01 0.00000000e+00] [3.71560269e-01 0.00000000e+00 1.00474636e-33] [1.00000000e+00 3.71560269e-01 0.00000000e+00] [6.28439731e-01 6.28439731e-01 0.00000000e+00] [5.81351541e-01 4.18648459e-01 5.09208311e-35] [5.81351541e-01 1.62703082e-01 1.03701377e-34] [8.37296918e-01 4.18648459e-01 1.47716201e-34] [4.18648459e-01 5.81351541e-01 0.00000000e+00] [4.18648459e-01 8.37296918e-01 3.71964323e-36] [1.62703082e-01 5.81351541e-01 1.27679294e-34] [2.10018819e-01 7.89981181e-01 3.80089517e-35] [2.10018819e-01 4.20037638e-01 8.34696191e-35] [5.79962362e-01 7.89981181e-01 1.02112144e-34] [7.89981181e-01 2.10018819e-01 0.00000000e+00] [7.89981181e-01 5.79962362e-01 1.19168189e-35] [4.20037638e-01 2.10018819e-01 0.00000000e+00] [5.62629557e-01 4.37370443e-01 5.00000000e-01] [5.62629557e-01 1.25259114e-01 5.00000000e-01] [8.74740886e-01 4.37370443e-01 5.00000000e-01] [4.37370443e-01 5.62629557e-01 5.00000000e-01] [4.37370443e-01 8.74740886e-01 5.00000000e-01] [1.25259114e-01 5.62629557e-01 5.00000000e-01] [5.41744288e-01 8.75849593e-01 3.24910375e-11] [1.24150407e-01 6.65894695e-01 3.24910362e-11] [3.34105305e-01 4.58255712e-01 3.24910368e-11] [4.58255712e-01 1.24150407e-01 3.24910368e-11] [8.75849593e-01 3.34105305e-01 3.24910375e-11] [6.65894695e-01 5.41744288e-01 3.24910368e-11] [8.75849593e-01 5.41744288e-01 1.00000000e+00] [6.65894695e-01 1.24150407e-01 1.00000000e+00] [4.58255712e-01 3.34105305e-01 1.00000000e+00] [1.24150407e-01 4.58255712e-01 1.00000000e+00] [3.34105305e-01 8.75849593e-01 1.00000000e+00] [5.41744288e-01 6.65894695e-01 1.00000000e+00]] cellpar = Cell([[14.157730035728095, -7.862459677597774e-17, -4.7580059284852055e-37], [-7.0788650178640475, 12.260953870862505, -2.1716646803429776e-37], [-2.571682791837927e-37, -3.4698021744587254e-37, 5.458777732954939]]) forces = [[-1.01337650e-09 5.58584805e-27 -7.17702724e-31] [ 5.06688252e-10 -8.77609796e-10 1.55442571e-47] [ 5.06688252e-10 8.77609796e-10 -1.25597977e-30] [ 1.01337650e-09 -5.65355336e-27 1.07655409e-30] [-5.06688252e-10 8.77609796e-10 8.97128405e-31] [-5.06688252e-10 -8.77609796e-10 3.58851362e-31] [ 3.99258059e-09 -2.30511748e-09 -2.51195953e-30] [ 1.41662912e-25 4.61023496e-09 1.43540545e-30] [-3.99258059e-09 -2.30511748e-09 -7.17702724e-31] [-3.99258059e-09 2.30511748e-09 1.79425681e-30] [-1.41662912e-25 -4.61023496e-09 7.17702724e-31] [ 3.99258059e-09 2.30511748e-09 -2.19733862e-46] [ 3.44937497e-09 -1.99149757e-09 1.79425681e-31] [-5.61437741e-26 3.98299514e-09 1.79425681e-31] [-3.44937497e-09 -1.99149757e-09 3.58851362e-31] [-3.44937497e-09 1.99149757e-09 5.38277043e-31] [ 4.22112518e-25 -3.98299514e-09 -3.58851362e-31] [ 3.44937497e-09 1.99149757e-09 5.38277043e-31] [ 2.49886017e-10 -1.44271759e-10 5.38277043e-31] [ 5.54673144e-26 2.88543518e-10 -8.97128405e-31] [-2.49886017e-10 -1.44271759e-10 3.58851362e-31] [-2.49886017e-10 1.44271759e-10 -5.38277043e-31] [-3.76852616e-27 -2.88543518e-10 1.79425681e-31] [ 2.49886017e-10 1.44271759e-10 -1.37526139e-47] [ 1.58964389e-09 4.25432245e-09 -9.64487608e-11] [-4.47917326e-09 -7.50489232e-10 -9.64487608e-11] [ 2.88952937e-09 -3.50383321e-09 -9.64487608e-11] [-1.58964389e-09 -4.25432245e-09 -9.64487608e-11] [ 4.47917326e-09 7.50489232e-10 -9.64487608e-11] [-2.88952937e-09 3.50383321e-09 -9.64487608e-11] [ 2.88952937e-09 3.50383321e-09 9.64487608e-11] [ 1.58964389e-09 -4.25432245e-09 9.64487608e-11] [-4.47917326e-09 7.50489232e-10 9.64487608e-11] [-2.88952937e-09 -3.50383321e-09 9.64487608e-11] [-1.58964389e-09 4.25432245e-09 9.64487608e-11] [ 4.47917326e-09 -7.50489232e-10 9.64487608e-11]] stress = [-7.16547243e-11 -7.16547243e-11 -1.14145484e-12 -1.22774884e-34 2.12652336e-34 -2.25803024e-26] energy per atom = -6.736415669991925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_177_j2lm_n, while relaxed is A2B_hP36_191_j2lm_p. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_177_j2lm_n, while relaxed is A2B_hP36_191_j2lm_p. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.