element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 15:35:32 -106.877509 4.7223 BFGS: 1 15:35:32 -111.786157 3.8378 BFGS: 2 15:35:32 -115.605060 3.1037 BFGS: 3 15:35:32 -118.392850 2.5331 BFGS: 4 15:35:32 -120.279505 2.1482 BFGS: 5 15:35:33 -121.496684 1.9375 BFGS: 6 15:35:33 -122.326572 1.8424 BFGS: 7 15:35:33 -122.996742 1.7931 BFGS: 8 15:35:33 -123.624076 1.7346 BFGS: 9 15:35:33 -124.244012 1.6968 BFGS: 10 15:35:33 -124.855471 1.5975 BFGS: 11 15:35:33 -125.446888 1.2595 BFGS: 12 15:35:33 -126.033599 1.3375 BFGS: 13 15:35:33 -126.693603 1.4151 BFGS: 14 15:35:33 -127.444864 1.5351 BFGS: 15 15:35:33 -128.090746 1.5982 BFGS: 16 15:35:34 -129.506299 1.5180 BFGS: 17 15:35:34 -130.699615 1.3920 BFGS: 18 15:35:34 -131.701259 1.1501 BFGS: 19 15:35:34 -132.362097 1.2565 BFGS: 20 15:35:34 -132.923430 1.1478 BFGS: 21 15:35:35 -133.710528 0.7459 BFGS: 22 15:35:35 -134.250746 0.6154 BFGS: 23 15:35:35 -134.501371 0.6686 BFGS: 24 15:35:35 -134.692879 0.5863 BFGS: 25 15:35:35 -134.799342 0.3540 BFGS: 26 15:35:35 -134.883263 0.2353 BFGS: 27 15:35:35 -134.918278 0.2016 BFGS: 28 15:35:35 -134.931581 0.1651 BFGS: 29 15:35:35 -134.940744 0.1190 BFGS: 30 15:35:36 -134.948247 0.1125 BFGS: 31 15:35:36 -134.956707 0.1354 BFGS: 32 15:35:36 -134.965335 0.1637 BFGS: 33 15:35:36 -134.972538 0.1146 BFGS: 34 15:35:36 -134.977551 0.0978 BFGS: 35 15:35:36 -134.981650 0.0971 BFGS: 36 15:35:36 -134.985607 0.0969 BFGS: 37 15:35:36 -134.989753 0.0972 BFGS: 38 15:35:37 -134.994869 0.0980 BFGS: 39 15:35:37 -135.001733 0.0993 BFGS: 40 15:35:37 -135.010113 0.1009 BFGS: 41 15:35:37 -135.017896 0.1017 BFGS: 42 15:35:37 -135.022691 0.1011 BFGS: 43 15:35:37 -135.025622 0.0995 BFGS: 44 15:35:37 -135.028893 0.0968 BFGS: 45 15:35:37 -135.032927 0.0933 BFGS: 46 15:35:38 -135.037287 0.0899 BFGS: 47 15:35:38 -135.042171 0.0875 BFGS: 48 15:35:38 -135.048124 0.0865 BFGS: 49 15:35:38 -135.054377 0.0878 BFGS: 50 15:35:38 -135.060754 0.0930 BFGS: 51 15:35:38 -135.066763 0.0890 BFGS: 52 15:35:38 -135.072038 0.0872 BFGS: 53 15:35:38 -135.076432 0.0864 BFGS: 54 15:35:38 -135.080397 0.0848 BFGS: 55 15:35:39 -135.084735 0.0873 BFGS: 56 15:35:39 -135.089860 0.1183 BFGS: 57 15:35:39 -135.095506 0.1253 BFGS: 58 15:35:39 -135.101057 0.1051 BFGS: 59 15:35:39 -135.106227 0.0740 BFGS: 60 15:35:39 -135.111122 0.0873 BFGS: 61 15:35:39 -135.115855 0.0948 BFGS: 62 15:35:39 -135.120351 0.0915 BFGS: 63 15:35:39 -135.124489 0.0802 BFGS: 64 15:35:39 -135.128201 0.0726 BFGS: 65 15:35:39 -135.131532 0.0648 BFGS: 66 15:35:40 -135.134652 0.0610 BFGS: 67 15:35:40 -135.137815 0.0518 BFGS: 68 15:35:40 -135.141258 0.0589 BFGS: 69 15:35:40 -135.145160 0.0586 BFGS: 70 15:35:40 -135.149421 0.0740 BFGS: 71 15:35:40 -135.152754 0.0781 BFGS: 72 15:35:40 -135.155272 0.0670 BFGS: 73 15:35:40 -135.157605 0.0615 BFGS: 74 15:35:40 -135.159924 0.0692 BFGS: 75 15:35:40 -135.162841 0.0715 BFGS: 76 15:35:40 -135.165425 0.0632 BFGS: 77 15:35:41 -135.167972 0.0670 BFGS: 78 15:35:41 -135.170521 0.0611 BFGS: 79 15:35:41 -135.173036 0.0586 BFGS: 80 15:35:41 -135.175525 0.0576 BFGS: 81 15:35:41 -135.178173 0.0598 BFGS: 82 15:35:41 -135.181114 0.0650 BFGS: 83 15:35:41 -135.185383 0.0712 BFGS: 84 15:35:42 -135.189695 0.0785 BFGS: 85 15:35:42 -135.193758 0.0780 BFGS: 86 15:35:42 -135.197548 0.0781 BFGS: 87 15:35:42 -135.201107 0.0784 BFGS: 88 15:35:42 -135.204476 0.0782 BFGS: 89 15:35:42 -135.207665 0.0775 BFGS: 90 15:35:42 -135.210616 0.0766 BFGS: 91 15:35:42 -135.213372 0.0757 BFGS: 92 15:35:43 -135.215988 0.0747 BFGS: 93 15:35:43 -135.218488 0.0736 BFGS: 94 15:35:43 -135.220910 0.0724 BFGS: 95 15:35:43 -135.223247 0.0711 BFGS: 96 15:35:43 -135.225503 0.0698 BFGS: 97 15:35:43 -135.227684 0.0683 BFGS: 98 15:35:43 -135.229800 0.0667 BFGS: 99 15:35:44 -135.231858 0.0649 BFGS: 100 15:35:44 -135.233867 0.0630 BFGS: 101 15:35:44 -135.235834 0.0609 BFGS: 102 15:35:44 -135.237765 0.0586 BFGS: 103 15:35:44 -135.239665 0.0562 BFGS: 104 15:35:44 -135.241535 0.0535 BFGS: 105 15:35:44 -135.243364 0.0525 BFGS: 106 15:35:44 -135.245150 0.0513 BFGS: 107 15:35:44 -135.246918 0.0496 BFGS: 108 15:35:44 -135.248677 0.0476 BFGS: 109 15:35:45 -135.250430 0.0451 BFGS: 110 15:35:45 -135.252171 0.0454 BFGS: 111 15:35:45 -135.253889 0.0459 BFGS: 112 15:35:45 -135.255611 0.0459 BFGS: 113 15:35:45 -135.257333 0.0453 BFGS: 114 15:35:45 -135.259062 0.0439 BFGS: 115 15:35:45 -135.260818 0.0413 BFGS: 116 15:35:45 -135.262670 0.0394 BFGS: 117 15:35:45 -135.264596 0.0362 BFGS: 118 15:35:46 -135.265717 0.0326 BFGS: 119 15:35:46 -135.267193 0.0323 BFGS: 120 15:35:46 -135.268163 0.0321 BFGS: 121 15:35:46 -135.268901 0.0320 BFGS: 122 15:35:46 -135.269391 0.0320 BFGS: 123 15:35:46 -135.270006 0.0319 BFGS: 124 15:35:46 -135.270916 0.0315 BFGS: 125 15:35:46 -135.271449 0.0311 BFGS: 126 15:35:46 -135.271891 0.0306 BFGS: 127 15:35:46 -135.272277 0.0299 BFGS: 128 15:35:46 -135.272580 0.0292 BFGS: 129 15:35:47 -135.272999 0.0283 BFGS: 130 15:35:47 -135.273452 0.0276 BFGS: 131 15:35:47 -135.273758 0.0274 BFGS: 132 15:35:47 -135.273963 0.0276 BFGS: 133 15:35:47 -135.274185 0.0279 BFGS: 134 15:35:47 -135.274486 0.0281 BFGS: 135 15:35:47 -135.274781 0.0280 BFGS: 136 15:35:47 -135.274979 0.0276 BFGS: 137 15:35:47 -135.275119 0.0272 BFGS: 138 15:35:47 -135.275295 0.0269 BFGS: 139 15:35:47 -135.275562 0.0268 BFGS: 140 15:35:47 -135.275910 0.0274 BFGS: 141 15:35:47 -135.276290 0.0286 BFGS: 142 15:35:48 -135.276720 0.0302 BFGS: 143 15:35:48 -135.277335 0.0322 BFGS: 144 15:35:48 -135.278368 0.0349 BFGS: 145 15:35:48 -135.279513 0.0368 BFGS: 146 15:35:48 -135.280704 0.0380 BFGS: 147 15:35:48 -135.281934 0.0389 BFGS: 148 15:35:48 -135.283192 0.0437 BFGS: 149 15:35:48 -135.284475 0.0487 BFGS: 150 15:35:48 -135.285785 0.0532 BFGS: 151 15:35:48 -135.287124 0.0574 BFGS: 152 15:35:48 -135.288489 0.0612 BFGS: 153 15:35:49 -135.289879 0.0648 BFGS: 154 15:35:49 -135.291294 0.0682 BFGS: 155 15:35:49 -135.292735 0.0714 BFGS: 156 15:35:49 -135.294198 0.0744 BFGS: 157 15:35:49 -135.295678 0.0773 BFGS: 158 15:35:49 -135.297166 0.0802 BFGS: 159 15:35:49 -135.298676 0.0830 BFGS: 160 15:35:49 -135.300217 0.0857 BFGS: 161 15:35:49 -135.301796 0.0884 BFGS: 162 15:35:49 -135.303423 0.0909 BFGS: 163 15:35:50 -135.305094 0.0934 BFGS: 164 15:35:50 -135.306808 0.0957 BFGS: 165 15:35:50 -135.308575 0.0980 BFGS: 166 15:35:50 -135.310401 0.1002 BFGS: 167 15:35:50 -135.312292 0.1023 BFGS: 168 15:35:50 -135.314252 0.1044 BFGS: 169 15:35:50 -135.316296 0.1063 BFGS: 170 15:35:50 -135.318425 0.1081 BFGS: 171 15:35:50 -135.320644 0.1098 BFGS: 172 15:35:50 -135.322957 0.1114 BFGS: 173 15:35:50 -135.325368 0.1130 BFGS: 174 15:35:51 -135.327882 0.1144 BFGS: 175 15:35:51 -135.330502 0.1159 BFGS: 176 15:35:51 -135.333234 0.1176 BFGS: 177 15:35:51 -135.336081 0.1193 BFGS: 178 15:35:51 -135.339048 0.1208 BFGS: 179 15:35:51 -135.342138 0.1223 BFGS: 180 15:35:51 -135.345355 0.1237 BFGS: 181 15:35:51 -135.348704 0.1250 BFGS: 182 15:35:51 -135.352186 0.1261 BFGS: 183 15:35:51 -135.355802 0.1272 BFGS: 184 15:35:51 -135.359556 0.1282 BFGS: 185 15:35:52 -135.363443 0.1290 BFGS: 186 15:35:52 -135.367424 0.1298 BFGS: 187 15:35:52 -135.371425 0.1306 BFGS: 188 15:35:52 -135.375366 0.1330 BFGS: 189 15:35:52 -135.379217 0.1392 BFGS: 190 15:35:52 -135.382975 0.1463 BFGS: 191 15:35:53 -135.386653 0.1535 BFGS: 192 15:35:53 -135.390265 0.1605 BFGS: 193 15:35:53 -135.393821 0.1669 BFGS: 194 15:35:53 -135.397325 0.1727 BFGS: 195 15:35:53 -135.400783 0.1779 BFGS: 196 15:35:53 -135.404199 0.1826 BFGS: 197 15:35:53 -135.407585 0.1868 BFGS: 198 15:35:53 -135.410951 0.1906 BFGS: 199 15:35:53 -135.414308 0.1938 BFGS: 200 15:35:54 -135.417669 0.1965 BFGS: 201 15:35:54 -135.421044 0.1987 BFGS: 202 15:35:54 -135.424445 0.2005 BFGS: 203 15:35:54 -135.427882 0.2017 BFGS: 204 15:35:54 -135.431363 0.2025 BFGS: 205 15:35:54 -135.434895 0.2028 BFGS: 206 15:35:54 -135.438484 0.2026 BFGS: 207 15:35:54 -135.442136 0.2019 BFGS: 208 15:35:54 -135.445853 0.2006 BFGS: 209 15:35:54 -135.449638 0.1989 BFGS: 210 15:35:54 -135.453493 0.1967 BFGS: 211 15:35:55 -135.457417 0.1940 BFGS: 212 15:35:55 -135.461412 0.1907 BFGS: 213 15:35:55 -135.465475 0.1868 BFGS: 214 15:35:55 -135.469601 0.1825 BFGS: 215 15:35:55 -135.473786 0.1775 BFGS: 216 15:35:55 -135.478023 0.1719 BFGS: 217 15:35:55 -135.482305 0.1657 BFGS: 218 15:35:55 -135.486619 0.1588 BFGS: 219 15:35:56 -135.490952 0.1513 BFGS: 220 15:35:56 -135.495290 0.1430 BFGS: 221 15:35:56 -135.499618 0.1340 BFGS: 222 15:35:56 -135.503915 0.1241 BFGS: 223 15:35:56 -135.508158 0.1132 BFGS: 224 15:35:56 -135.512316 0.1012 BFGS: 225 15:35:56 -135.516336 0.0882 BFGS: 226 15:35:56 -135.520179 0.0735 BFGS: 227 15:35:57 -135.523776 0.0566 BFGS: 228 15:35:57 -135.526768 0.0382 BFGS: 229 15:35:57 -135.528844 0.0213 BFGS: 230 15:35:57 -135.530208 0.0169 BFGS: 231 15:35:57 -135.531124 0.0167 BFGS: 232 15:35:57 -135.531845 0.0195 BFGS: 233 15:35:57 -135.532457 0.0202 BFGS: 234 15:35:57 -135.532944 0.0184 BFGS: 235 15:35:57 -135.533313 0.0169 BFGS: 236 15:35:58 -135.533590 0.0170 BFGS: 237 15:35:58 -135.533863 0.0166 BFGS: 238 15:35:58 -135.534748 0.0163 BFGS: 239 15:35:58 -135.536073 0.0264 BFGS: 240 15:35:58 -135.537742 0.0242 BFGS: 241 15:35:58 -135.538575 0.0254 BFGS: 242 15:35:58 -135.539216 0.0249 BFGS: 243 15:35:58 -135.539767 0.0238 BFGS: 244 15:35:58 -135.540360 0.0231 BFGS: 245 15:35:59 -135.541548 0.0217 BFGS: 246 15:35:59 -135.542850 0.0311 BFGS: 247 15:35:59 -135.543741 0.0295 BFGS: 248 15:35:59 -135.544216 0.0258 BFGS: 249 15:35:59 -135.544680 0.0220 BFGS: 250 15:35:59 -135.545486 0.0237 BFGS: 251 15:35:59 -135.546795 0.0304 BFGS: 252 15:35:59 -135.548122 0.0354 BFGS: 253 15:36:00 -135.549365 0.0427 BFGS: 254 15:36:00 -135.550660 0.0483 BFGS: 255 15:36:00 -135.552031 0.0523 BFGS: 256 15:36:00 -135.553476 0.0548 BFGS: 257 15:36:00 -135.554981 0.0559 BFGS: 258 15:36:00 -135.556531 0.0555 BFGS: 259 15:36:00 -135.558105 0.0538 BFGS: 260 15:36:00 -135.559687 0.0508 BFGS: 261 15:36:00 -135.561258 0.0467 BFGS: 262 15:36:00 -135.562808 0.0416 BFGS: 263 15:36:01 -135.564325 0.0384 BFGS: 264 15:36:01 -135.565813 0.0389 BFGS: 265 15:36:01 -135.567269 0.0392 BFGS: 266 15:36:01 -135.568677 0.0392 BFGS: 267 15:36:01 -135.570066 0.0387 BFGS: 268 15:36:01 -135.571460 0.0374 BFGS: 269 15:36:01 -135.572893 0.0351 BFGS: 270 15:36:01 -135.574406 0.0349 BFGS: 271 15:36:01 -135.575409 0.0341 BFGS: 272 15:36:01 -135.576650 0.0210 BFGS: 273 15:36:02 -135.577103 0.0193 BFGS: 274 15:36:02 -135.577360 0.0152 BFGS: 275 15:36:02 -135.577510 0.0153 BFGS: 276 15:36:02 -135.577616 0.0152 BFGS: 277 15:36:02 -135.577681 0.0153 BFGS: 278 15:36:02 -135.577741 0.0152 BFGS: 279 15:36:02 -135.577843 0.0151 BFGS: 280 15:36:02 -135.577976 0.0149 BFGS: 281 15:36:02 -135.578159 0.0144 BFGS: 282 15:36:02 -135.578369 0.0136 BFGS: 283 15:36:03 -135.578594 0.0141 BFGS: 284 15:36:03 -135.578831 0.0171 BFGS: 285 15:36:03 -135.579102 0.0193 BFGS: 286 15:36:03 -135.579422 0.0208 BFGS: 287 15:36:03 -135.579819 0.0229 BFGS: 288 15:36:03 -135.580326 0.0245 BFGS: 289 15:36:03 -135.580948 0.0261 BFGS: 290 15:36:03 -135.581676 0.0318 BFGS: 291 15:36:03 -135.582482 0.0365 BFGS: 292 15:36:03 -135.583335 0.0399 BFGS: 293 15:36:03 -135.584215 0.0419 BFGS: 294 15:36:04 -135.585110 0.0426 BFGS: 295 15:36:04 -135.585989 0.0419 BFGS: 296 15:36:04 -135.586828 0.0398 BFGS: 297 15:36:04 -135.587607 0.0365 BFGS: 298 15:36:04 -135.588290 0.0319 BFGS: 299 15:36:04 -135.588849 0.0264 BFGS: 300 15:36:04 -135.589284 0.0196 BFGS: 301 15:36:04 -135.589581 0.0115 BFGS: 302 15:36:04 -135.589710 0.0068 BFGS: 303 15:36:04 -135.589738 0.0070 BFGS: 304 15:36:04 -135.589769 0.0072 BFGS: 305 15:36:05 -135.589775 0.0072 BFGS: 306 15:36:05 -135.589786 0.0071 BFGS: 307 15:36:05 -135.589803 0.0071 BFGS: 308 15:36:05 -135.589834 0.0070 BFGS: 309 15:36:05 -135.589876 0.0069 BFGS: 310 15:36:05 -135.589929 0.0068 BFGS: 311 15:36:05 -135.589995 0.0067 BFGS: 312 15:36:05 -135.590079 0.0069 BFGS: 313 15:36:05 -135.590172 0.0079 BFGS: 314 15:36:05 -135.590261 0.0087 BFGS: 315 15:36:06 -135.590345 0.0100 BFGS: 316 15:36:06 -135.590448 0.0111 BFGS: 317 15:36:06 -135.590610 0.0119 BFGS: 318 15:36:06 -135.590874 0.0120 BFGS: 319 15:36:06 -135.591216 0.0138 BFGS: 320 15:36:06 -135.591523 0.0154 BFGS: 321 15:36:06 -135.591836 0.0158 BFGS: 322 15:36:06 -135.592163 0.0152 BFGS: 323 15:36:06 -135.592501 0.0142 BFGS: 324 15:36:06 -135.592841 0.0139 BFGS: 325 15:36:07 -135.593170 0.0131 BFGS: 326 15:36:07 -135.593471 0.0118 BFGS: 327 15:36:07 -135.593711 0.0094 BFGS: 328 15:36:07 -135.593813 0.0060 BFGS: 329 15:36:07 -135.593840 0.0045 BFGS: 330 15:36:07 -135.593857 0.0045 BFGS: 331 15:36:07 -135.593861 0.0045 BFGS: 332 15:36:07 -135.593863 0.0045 BFGS: 333 15:36:07 -135.593865 0.0044 BFGS: 334 15:36:07 -135.593867 0.0044 BFGS: 335 15:36:08 -135.593871 0.0044 BFGS: 336 15:36:08 -135.593876 0.0045 BFGS: 337 15:36:08 -135.593888 0.0044 BFGS: 338 15:36:08 -135.593911 0.0044 BFGS: 339 15:36:08 -135.593961 0.0053 BFGS: 340 15:36:08 -135.594060 0.0074 BFGS: 341 15:36:09 -135.594206 0.0088 BFGS: 342 15:36:09 -135.594404 0.0094 BFGS: 343 15:36:09 -135.594637 0.0106 BFGS: 344 15:36:09 -135.594857 0.0122 BFGS: 345 15:36:09 -135.595053 0.0129 BFGS: 346 15:36:09 -135.595229 0.0129 BFGS: 347 15:36:09 -135.595385 0.0122 BFGS: 348 15:36:09 -135.595519 0.0110 BFGS: 349 15:36:09 -135.595629 0.0092 BFGS: 350 15:36:09 -135.595711 0.0069 BFGS: 351 15:36:09 -135.595762 0.0039 BFGS: 352 15:36:10 -135.595777 0.0020 BFGS: 353 15:36:10 -135.595780 0.0014 BFGS: 354 15:36:10 -135.595782 0.0003 BFGS: 355 15:36:10 -135.595782 0.0002 BFGS: 356 15:36:10 -135.595782 0.0001 BFGS: 357 15:36:10 -135.595782 0.0001 BFGS: 358 15:36:10 -135.595782 0.0000 BFGS: 359 15:36:11 -135.595782 0.0000 BFGS: 360 15:36:11 -135.595782 0.0000 BFGS: 361 15:36:11 -135.595782 0.0000 BFGS: 362 15:36:11 -135.595782 0.0000 BFGS: 363 15:36:11 -135.595782 0.0000 BFGS: 364 15:36:11 -135.595782 0.0000 BFGS: 365 15:36:11 -135.595782 0.0000 BFGS: 366 15:36:11 -135.595782 0.0000 BFGS: 367 15:36:11 -135.595782 0.0000 BFGS: 368 15:36:12 -135.595782 0.0000 BFGS: 369 15:36:12 -135.595782 0.0000 Minimization converged after 369 steps. Maximum force component: 7.93391600885027e-09 eV/Angstrom Maximum stress component: 3.3248669982075955e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.60844360e-01 2.74768277e-34 7.48084527e-01] [5.39155640e-01 0.00000000e+00 2.51915473e-01] [9.60844360e-01 5.00000000e-01 7.48084527e-01] [3.91556397e-02 5.00000000e-01 2.51915473e-01] [1.71557737e-01 7.85052220e-35 2.64605851e-01] [8.28442263e-01 0.00000000e+00 7.35394149e-01] [6.71557737e-01 5.00000000e-01 2.64605851e-01] [3.28442263e-01 5.00000000e-01 7.35394149e-01] [9.81311086e-01 3.53273499e-34 7.78149939e-01] [1.86889135e-02 0.00000000e+00 2.21850061e-01] [4.81311086e-01 5.00000000e-01 7.78149939e-01] [5.18688914e-01 5.00000000e-01 2.21850061e-01] [3.25141984e-01 2.74768277e-34 1.69738304e-01] [6.74858016e-01 4.31778721e-34 8.30261696e-01] [8.25141984e-01 5.00000000e-01 1.69738304e-01] [1.74858016e-01 5.00000000e-01 8.30261696e-01] [1.03894937e-01 6.50635057e-02 6.31572394e-01] [8.96105063e-01 6.50635057e-02 3.68427606e-01] [6.03894937e-01 5.65063506e-01 6.31572394e-01] [3.96105063e-01 5.65063506e-01 3.68427606e-01] [8.96105063e-01 9.34936494e-01 3.68427606e-01] [1.03894937e-01 9.34936494e-01 6.31572394e-01] [3.96105063e-01 4.34936494e-01 3.68427606e-01] [6.03894937e-01 4.34936494e-01 6.31572394e-01] [1.83155384e-01 8.64236647e-01 1.88316003e-01] [8.16844616e-01 8.64236647e-01 8.11683997e-01] [6.83155384e-01 3.64236647e-01 1.88316003e-01] [3.16844616e-01 3.64236647e-01 8.11683997e-01] [8.16844616e-01 1.35763353e-01 8.11683997e-01] [1.83155384e-01 1.35763353e-01 1.88316003e-01] [3.16844616e-01 6.35763353e-01 8.11683997e-01] [6.83155384e-01 6.35763353e-01 1.88316003e-01] [2.56226283e-01 2.10184624e-01 7.83209509e-01] [7.43773717e-01 2.10184624e-01 2.16790491e-01] [7.56226283e-01 7.10184624e-01 7.83209509e-01] [2.43773717e-01 7.10184624e-01 2.16790491e-01] [7.43773717e-01 7.89815376e-01 2.16790491e-01] [2.56226283e-01 7.89815376e-01 7.83209509e-01] [2.43773717e-01 2.89815376e-01 2.16790491e-01] [7.56226283e-01 2.89815376e-01 7.83209509e-01] [3.82892738e-01 6.51713028e-02 4.57150175e-01] [6.17107262e-01 6.51713028e-02 5.42849825e-01] [8.82892738e-01 5.65171303e-01 4.57150175e-01] [1.17107262e-01 5.65171303e-01 5.42849825e-01] [6.17107262e-01 9.34828697e-01 5.42849825e-01] [3.82892738e-01 9.34828697e-01 4.57150175e-01] [1.17107262e-01 4.34828697e-01 5.42849825e-01] [8.82892738e-01 4.34828697e-01 4.57150175e-01] [3.16054381e-01 1.35849288e-01 1.07143825e-01] [6.83945619e-01 1.35849288e-01 8.92856175e-01] [8.16054381e-01 6.35849288e-01 1.07143825e-01] [1.83945619e-01 6.35849288e-01 8.92856175e-01] [6.83945619e-01 8.64150712e-01 8.92856175e-01] [3.16054381e-01 8.64150712e-01 1.07143825e-01] [1.83945619e-01 3.64150712e-01 8.92856175e-01] [8.16054381e-01 3.64150712e-01 1.07143825e-01] [2.44199833e-01 9.23967103e-01 4.80483674e-01] [7.55800167e-01 9.23967103e-01 5.19516326e-01] [7.44199833e-01 4.23967103e-01 4.80483674e-01] [2.55800167e-01 4.23967103e-01 5.19516326e-01] [7.55800167e-01 7.60328973e-02 5.19516326e-01] [2.44199833e-01 7.60328973e-02 4.80483674e-01] [2.55800167e-01 5.76032897e-01 5.19516326e-01] [7.44199833e-01 5.76032897e-01 4.80483674e-01] [4.21306040e-01 1.76636749e-34 5.29785475e-01] [5.78693960e-01 0.00000000e+00 4.70214525e-01] [9.21306040e-01 5.00000000e-01 5.29785475e-01] [7.86939595e-02 5.00000000e-01 4.70214525e-01] [6.07517224e-02 0.00000000e+00 7.49860883e-01] [9.39248278e-01 3.04207735e-34 2.50139117e-01] [5.60751722e-01 5.00000000e-01 7.49860883e-01] [4.39248278e-01 5.00000000e-01 2.50139117e-01] [1.70346942e-01 7.44426997e-02 3.95232992e-01] [8.29653058e-01 7.44426997e-02 6.04767008e-01] [6.70346942e-01 5.74442700e-01 3.95232992e-01] [3.29653058e-01 5.74442700e-01 6.04767008e-01] [8.29653058e-01 9.25557300e-01 6.04767008e-01] [1.70346942e-01 9.25557300e-01 3.95232992e-01] [3.29653058e-01 4.25557300e-01 6.04767008e-01] [6.70346942e-01 4.25557300e-01 3.95232992e-01] [2.51365734e-01 1.73546541e-01 4.23166451e-02] [7.48634266e-01 1.73546541e-01 9.57683355e-01] [7.51365734e-01 6.73546541e-01 4.23166451e-02] [2.48634266e-01 6.73546541e-01 9.57683355e-01] [7.48634266e-01 8.26453459e-01 9.57683355e-01] [2.51365734e-01 8.26453459e-01 4.23166451e-02] [2.48634266e-01 3.26453459e-01 9.57683355e-01] [7.51365734e-01 3.26453459e-01 4.23166451e-02] [3.22351922e-01 9.25351526e-01 3.01404552e-01] [6.77648078e-01 9.25351526e-01 6.98595448e-01] [8.22351922e-01 4.25351526e-01 3.01404552e-01] [1.77648078e-01 4.25351526e-01 6.98595448e-01] [6.77648078e-01 7.46484738e-02 6.98595448e-01] [3.22351922e-01 7.46484738e-02 3.01404552e-01] [1.77648078e-01 5.74648474e-01 6.98595448e-01] [8.22351922e-01 5.74648474e-01 3.01404552e-01]] cellpar = Cell([[19.668985757400794, -7.116196346804707e-18, 0.9331390125000804], [-6.721704648355916e-18, 19.6260059744411, 1.9287196062039715e-17], [0.9321724630830451, 5.504689651945135e-18, 5.1935192652703615]]) forces = [[-2.22688666e-10 5.62356077e-27 4.87522076e-09] [ 2.22688666e-10 -5.62356077e-27 -4.87522076e-09] [-2.22688666e-10 5.62356077e-27 4.87522076e-09] [ 2.22688666e-10 -5.62356077e-27 -4.87522076e-09] [ 2.85849447e-09 -3.35593677e-27 -1.91084865e-09] [-2.85849447e-09 3.35593677e-27 1.91084865e-09] [ 2.85849447e-09 -3.35593677e-27 -1.91084865e-09] [-2.85849447e-09 3.35593677e-27 1.91084865e-09] [-2.98242619e-09 6.08928586e-27 4.27471566e-09] [ 2.98242619e-09 -6.08928586e-27 -4.27471566e-09] [-2.98242619e-09 6.08928586e-27 4.27471566e-09] [ 2.98242619e-09 -6.08928586e-27 -4.27471566e-09] [ 1.65050708e-09 1.06196799e-27 1.54070757e-09] [-1.65050708e-09 -1.06196799e-27 -1.54070757e-09] [ 1.65050708e-09 1.06196799e-27 1.54070757e-09] [-1.65050708e-09 -1.06196799e-27 -1.54070757e-09] [-1.53328551e-09 -1.24587256e-09 2.36339066e-09] [ 1.53328551e-09 -1.24587256e-09 -2.36339066e-09] [-1.53328551e-09 -1.24587256e-09 2.36339066e-09] [ 1.53328551e-09 -1.24587256e-09 -2.36339066e-09] [ 1.53328551e-09 1.24587256e-09 -2.36339066e-09] [-1.53328551e-09 1.24587256e-09 2.36339066e-09] [ 1.53328551e-09 1.24587256e-09 -2.36339066e-09] [-1.53328551e-09 1.24587256e-09 2.36339066e-09] [-2.70335338e-10 1.56324010e-09 2.15698713e-09] [ 2.70335338e-10 1.56324010e-09 -2.15698713e-09] [-2.70335338e-10 1.56324010e-09 2.15698713e-09] [ 2.70335338e-10 1.56324010e-09 -2.15698713e-09] [ 2.70335338e-10 -1.56324010e-09 -2.15698713e-09] [-2.70335338e-10 -1.56324010e-09 2.15698713e-09] [ 2.70335338e-10 -1.56324010e-09 -2.15698713e-09] [-2.70335338e-10 -1.56324010e-09 2.15698713e-09] [ 7.42350056e-10 -9.25516334e-10 2.63309702e-09] [-7.42350056e-10 -9.25516334e-10 -2.63309702e-09] [ 7.42350056e-10 -9.25516334e-10 2.63309702e-09] [-7.42350056e-10 -9.25516334e-10 -2.63309702e-09] [-7.42350056e-10 9.25516334e-10 -2.63309702e-09] [ 7.42350056e-10 9.25516334e-10 2.63309702e-09] [-7.42350056e-10 9.25516334e-10 -2.63309702e-09] [ 7.42350056e-10 9.25516334e-10 2.63309702e-09] [-1.26600479e-10 -3.66855165e-09 -1.02080933e-09] [ 1.26600479e-10 -3.66855165e-09 1.02080933e-09] [-1.26600479e-10 -3.66855165e-09 -1.02080933e-09] [ 1.26600479e-10 -3.66855165e-09 1.02080933e-09] [ 1.26600479e-10 3.66855165e-09 1.02080933e-09] [-1.26600479e-10 3.66855165e-09 -1.02080933e-09] [ 1.26600479e-10 3.66855165e-09 1.02080933e-09] [-1.26600479e-10 3.66855165e-09 -1.02080933e-09] [ 1.74580691e-09 -3.21752063e-09 2.92542443e-09] [-1.74580691e-09 -3.21752063e-09 -2.92542443e-09] [ 1.74580691e-09 -3.21752063e-09 2.92542443e-09] [-1.74580691e-09 -3.21752063e-09 -2.92542443e-09] [-1.74580691e-09 3.21752063e-09 -2.92542443e-09] [ 1.74580691e-09 3.21752063e-09 2.92542443e-09] [-1.74580691e-09 3.21752063e-09 -2.92542443e-09] [ 1.74580691e-09 3.21752063e-09 2.92542443e-09] [-1.25736565e-09 6.88200201e-11 -4.58172166e-10] [ 1.25736565e-09 6.88200201e-11 4.58172166e-10] [-1.25736565e-09 6.88200201e-11 -4.58172166e-10] [ 1.25736565e-09 6.88200201e-11 4.58172166e-10] [ 1.25736565e-09 -6.88200201e-11 4.58172166e-10] [-1.25736565e-09 -6.88200201e-11 -4.58172166e-10] [ 1.25736565e-09 -6.88200201e-11 4.58172166e-10] [-1.25736565e-09 -6.88200201e-11 -4.58172166e-10] [-7.93391601e-09 2.78700713e-27 -4.49972278e-10] [ 7.93391601e-09 -2.78700713e-27 4.49972278e-10] [-7.93391601e-09 2.78700713e-27 -4.49972278e-10] [ 7.93391601e-09 -2.78700713e-27 4.49972278e-10] [ 4.45077815e-09 -3.87842817e-27 -1.78806822e-09] [-4.45077815e-09 3.87842817e-27 1.78806822e-09] [ 4.45077815e-09 -3.87842817e-27 -1.78806822e-09] [-4.45077815e-09 3.87842817e-27 1.78806822e-09] [ 8.30870097e-10 6.56213409e-10 -6.53181244e-10] [-8.30870097e-10 6.56213409e-10 6.53181244e-10] [ 8.30870097e-10 6.56213409e-10 -6.53181244e-10] [-8.30870097e-10 6.56213409e-10 6.53181244e-10] [-8.30870097e-10 -6.56213409e-10 6.53181244e-10] [ 8.30870097e-10 -6.56213409e-10 -6.53181244e-10] [-8.30870097e-10 -6.56213409e-10 6.53181244e-10] [ 8.30870097e-10 -6.56213409e-10 -6.53181244e-10] [-1.59188760e-09 5.07058376e-09 -5.17933915e-09] [ 1.59188760e-09 5.07058376e-09 5.17933915e-09] [-1.59188760e-09 5.07058376e-09 -5.17933915e-09] [ 1.59188760e-09 5.07058376e-09 5.17933915e-09] [ 1.59188760e-09 -5.07058376e-09 5.17933915e-09] [-1.59188760e-09 -5.07058376e-09 -5.17933915e-09] [ 1.59188760e-09 -5.07058376e-09 5.17933915e-09] [-1.59188760e-09 -5.07058376e-09 -5.17933915e-09] [-1.64061727e-10 -3.16265989e-09 -1.75951749e-09] [ 1.64061727e-10 -3.16265989e-09 1.75951749e-09] [-1.64061727e-10 -3.16265989e-09 -1.75951749e-09] [ 1.64061727e-10 -3.16265989e-09 1.75951749e-09] [ 1.64061727e-10 3.16265989e-09 1.75951749e-09] [-1.64061727e-10 3.16265989e-09 -1.75951749e-09] [ 1.64061727e-10 3.16265989e-09 1.75951749e-09] [-1.64061727e-10 3.16265989e-09 -1.75951749e-09]] stress = [ 1.14292565e-11 3.32486700e-11 1.69548016e-11 -9.74116768e-28 3.26803247e-11 -1.90861681e-27] energy per atom = -1.4124560625839289 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0