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 15:52:04 -106.877509 4.722267 BFGS: 1 15:52:05 -111.786157 3.837810 BFGS: 2 15:52:06 -115.605060 3.103719 BFGS: 3 15:52:06 -118.392850 2.533125 BFGS: 4 15:52:06 -120.279505 2.148229 BFGS: 5 15:52:07 -121.496684 1.937513 BFGS: 6 15:52:08 -122.326572 1.842404 BFGS: 7 15:52:09 -122.996742 1.793095 BFGS: 8 15:52:10 -123.624076 1.734636 BFGS: 9 15:52:11 -124.244012 1.696808 BFGS: 10 15:52:13 -124.855471 1.597528 BFGS: 11 15:52:14 -125.446888 1.259545 BFGS: 12 15:52:16 -126.033599 1.337494 BFGS: 13 15:52:18 -126.693603 1.415067 BFGS: 14 15:52:19 -127.444864 1.535109 BFGS: 15 15:52:20 -128.090746 1.598154 BFGS: 16 15:52:21 -129.506299 1.517991 BFGS: 17 15:52:21 -130.699615 1.392027 BFGS: 18 15:52:21 -131.701259 1.150054 BFGS: 19 15:52:22 -132.362097 1.256528 BFGS: 20 15:52:22 -132.923430 1.147752 BFGS: 21 15:52:22 -133.710528 0.745934 BFGS: 22 15:52:22 -134.250746 0.615450 BFGS: 23 15:52:22 -134.501371 0.668559 BFGS: 24 15:52:22 -134.692879 0.586288 BFGS: 25 15:52:22 -134.799342 0.354023 BFGS: 26 15:52:22 -134.883263 0.235273 BFGS: 27 15:52:23 -134.918278 0.201616 BFGS: 28 15:52:23 -134.931581 0.165147 BFGS: 29 15:52:23 -134.940744 0.119032 BFGS: 30 15:52:24 -134.948247 0.112489 BFGS: 31 15:52:25 -134.956707 0.135420 BFGS: 32 15:52:26 -134.965335 0.163713 BFGS: 33 15:52:27 -134.972538 0.114589 BFGS: 34 15:52:28 -134.977551 0.097824 BFGS: 35 15:52:29 -134.981650 0.097130 BFGS: 36 15:52:30 -134.985607 0.096922 BFGS: 37 15:52:31 -134.989753 0.097177 BFGS: 38 15:52:32 -134.994869 0.097980 BFGS: 39 15:52:33 -135.001733 0.099300 BFGS: 40 15:52:33 -135.010113 0.100875 BFGS: 41 15:52:34 -135.017896 0.101731 BFGS: 42 15:52:35 -135.022691 0.101090 BFGS: 43 15:52:36 -135.025622 0.099450 BFGS: 44 15:52:37 -135.028893 0.096801 BFGS: 45 15:52:38 -135.032927 0.093256 BFGS: 46 15:52:38 -135.037287 0.089908 BFGS: 47 15:52:38 -135.042171 0.087543 BFGS: 48 15:52:38 -135.048124 0.086471 BFGS: 49 15:52:39 -135.054377 0.087786 BFGS: 50 15:52:39 -135.060754 0.092968 BFGS: 51 15:52:40 -135.066763 0.089028 BFGS: 52 15:52:40 -135.072038 0.087161 BFGS: 53 15:52:41 -135.076432 0.086410 BFGS: 54 15:52:42 -135.080397 0.084761 BFGS: 55 15:52:43 -135.084735 0.087292 BFGS: 56 15:52:44 -135.089860 0.118294 BFGS: 57 15:52:44 -135.095506 0.125302 BFGS: 58 15:52:46 -135.101057 0.105135 BFGS: 59 15:52:47 -135.106227 0.073957 BFGS: 60 15:52:49 -135.111122 0.087280 BFGS: 61 15:52:50 -135.115855 0.094771 BFGS: 62 15:52:52 -135.120351 0.091477 BFGS: 63 15:52:53 -135.124489 0.080248 BFGS: 64 15:52:54 -135.128201 0.072592 BFGS: 65 15:52:56 -135.131532 0.064788 BFGS: 66 15:52:57 -135.134652 0.061035 BFGS: 67 15:52:58 -135.137815 0.051805 BFGS: 68 15:52:59 -135.141258 0.058907 BFGS: 69 15:53:00 -135.145160 0.058643 BFGS: 70 15:53:01 -135.149421 0.074008 BFGS: 71 15:53:02 -135.152754 0.078117 BFGS: 72 15:53:04 -135.155272 0.066953 BFGS: 73 15:53:04 -135.157605 0.061534 BFGS: 74 15:53:05 -135.159924 0.069215 BFGS: 75 15:53:05 -135.162841 0.071500 BFGS: 76 15:53:06 -135.165425 0.063219 BFGS: 77 15:53:08 -135.167972 0.067042 BFGS: 78 15:53:09 -135.170521 0.061070 BFGS: 79 15:53:10 -135.173036 0.058569 BFGS: 80 15:53:12 -135.175525 0.057638 BFGS: 81 15:53:13 -135.178173 0.059802 BFGS: 82 15:53:15 -135.181114 0.064975 BFGS: 83 15:53:16 -135.185383 0.071210 BFGS: 84 15:53:17 -135.189695 0.078507 BFGS: 85 15:53:19 -135.193758 0.077969 BFGS: 86 15:53:20 -135.197548 0.078058 BFGS: 87 15:53:21 -135.201107 0.078441 BFGS: 88 15:53:22 -135.204476 0.078155 BFGS: 89 15:53:24 -135.207665 0.077462 BFGS: 90 15:53:25 -135.210616 0.076608 BFGS: 91 15:53:25 -135.213372 0.075680 BFGS: 92 15:53:26 -135.215988 0.074680 BFGS: 93 15:53:26 -135.218488 0.073606 BFGS: 94 15:53:26 -135.220910 0.072427 BFGS: 95 15:53:27 -135.223247 0.071149 BFGS: 96 15:53:28 -135.225503 0.069769 BFGS: 97 15:53:29 -135.227684 0.068274 BFGS: 98 15:53:30 -135.229800 0.066652 BFGS: 99 15:53:30 -135.231858 0.064887 BFGS: 100 15:53:31 -135.233867 0.062967 BFGS: 101 15:53:31 -135.235834 0.060878 BFGS: 102 15:53:32 -135.237765 0.058610 BFGS: 103 15:53:33 -135.239665 0.056153 BFGS: 104 15:53:34 -135.241535 0.053490 BFGS: 105 15:53:35 -135.243364 0.052473 BFGS: 106 15:53:36 -135.245150 0.051268 BFGS: 107 15:53:37 -135.246918 0.049638 BFGS: 108 15:53:38 -135.248677 0.047585 BFGS: 109 15:53:39 -135.250430 0.045103 BFGS: 110 15:53:40 -135.252171 0.045436 BFGS: 111 15:53:41 -135.253889 0.045852 BFGS: 112 15:53:43 -135.255611 0.045851 BFGS: 113 15:53:44 -135.257333 0.045280 BFGS: 114 15:53:45 -135.259062 0.043894 BFGS: 115 15:53:46 -135.260818 0.041253 BFGS: 116 15:53:47 -135.262670 0.039384 BFGS: 117 15:53:48 -135.264596 0.036167 BFGS: 118 15:53:49 -135.265717 0.032559 BFGS: 119 15:53:50 -135.267193 0.032254 BFGS: 120 15:53:52 -135.268163 0.032100 BFGS: 121 15:53:53 -135.268901 0.032044 BFGS: 122 15:53:55 -135.269391 0.032024 BFGS: 123 15:53:56 -135.270006 0.031919 BFGS: 124 15:53:57 -135.270916 0.031539 BFGS: 125 15:53:57 -135.271449 0.031134 BFGS: 126 15:53:57 -135.271891 0.030620 BFGS: 127 15:53:58 -135.272277 0.029896 BFGS: 128 15:53:58 -135.272580 0.029204 BFGS: 129 15:53:59 -135.272999 0.028338 BFGS: 130 15:54:00 -135.273452 0.027603 BFGS: 131 15:54:02 -135.273758 0.027440 BFGS: 132 15:54:03 -135.273963 0.027636 BFGS: 133 15:54:03 -135.274185 0.027914 BFGS: 134 15:54:04 -135.274486 0.028111 BFGS: 135 15:54:05 -135.274781 0.027977 BFGS: 136 15:54:06 -135.274979 0.027576 BFGS: 137 15:54:07 -135.275119 0.027185 BFGS: 138 15:54:08 -135.275295 0.026875 BFGS: 139 15:54:09 -135.275562 0.026836 BFGS: 140 15:54:10 -135.275910 0.027382 BFGS: 141 15:54:11 -135.276290 0.028559 BFGS: 142 15:54:12 -135.276720 0.030166 BFGS: 143 15:54:13 -135.277335 0.032233 BFGS: 144 15:54:14 -135.278368 0.034925 BFGS: 145 15:54:15 -135.279513 0.036806 BFGS: 146 15:54:16 -135.280704 0.038013 BFGS: 147 15:54:17 -135.281934 0.038861 BFGS: 148 15:54:18 -135.283192 0.043695 BFGS: 149 15:54:18 -135.284475 0.048692 BFGS: 150 15:54:19 -135.285785 0.053236 BFGS: 151 15:54:20 -135.287124 0.057398 BFGS: 152 15:54:20 -135.288489 0.061234 BFGS: 153 15:54:22 -135.289879 0.064804 BFGS: 154 15:54:23 -135.291294 0.068164 BFGS: 155 15:54:24 -135.292735 0.071352 BFGS: 156 15:54:25 -135.294198 0.074402 BFGS: 157 15:54:26 -135.295678 0.077343 BFGS: 158 15:54:27 -135.297166 0.080212 BFGS: 159 15:54:27 -135.298676 0.083012 BFGS: 160 15:54:27 -135.300217 0.085735 BFGS: 161 15:54:27 -135.301796 0.088380 BFGS: 162 15:54:27 -135.303423 0.090930 BFGS: 163 15:54:29 -135.305094 0.093358 BFGS: 164 15:54:29 -135.306808 0.095713 BFGS: 165 15:54:30 -135.308575 0.097997 BFGS: 166 15:54:31 -135.310401 0.100203 BFGS: 167 15:54:32 -135.312292 0.102328 BFGS: 168 15:54:34 -135.314252 0.104367 BFGS: 169 15:54:35 -135.316296 0.106273 BFGS: 170 15:54:36 -135.318425 0.108085 BFGS: 171 15:54:36 -135.320644 0.109809 BFGS: 172 15:54:38 -135.322957 0.111441 BFGS: 173 15:54:39 -135.325368 0.112977 BFGS: 174 15:54:40 -135.327882 0.114413 BFGS: 175 15:54:41 -135.330502 0.115890 BFGS: 176 15:54:42 -135.333234 0.117620 BFGS: 177 15:54:43 -135.336081 0.119265 BFGS: 178 15:54:44 -135.339048 0.120828 BFGS: 179 15:54:45 -135.342138 0.122304 BFGS: 180 15:54:46 -135.345355 0.123695 BFGS: 181 15:54:47 -135.348704 0.124984 BFGS: 182 15:54:48 -135.352186 0.126100 BFGS: 183 15:54:49 -135.355802 0.127167 BFGS: 184 15:54:50 -135.359556 0.128165 BFGS: 185 15:54:51 -135.363443 0.128966 BFGS: 186 15:54:51 -135.367424 0.129760 BFGS: 187 15:54:52 -135.371425 0.130648 BFGS: 188 15:54:53 -135.375366 0.133008 BFGS: 189 15:54:54 -135.379217 0.139175 BFGS: 190 15:54:54 -135.382975 0.146269 BFGS: 191 15:54:55 -135.386653 0.153539 BFGS: 192 15:54:55 -135.390265 0.160482 BFGS: 193 15:54:56 -135.393821 0.166874 BFGS: 194 15:54:56 -135.397325 0.172676 BFGS: 195 15:54:56 -135.400783 0.177920 BFGS: 196 15:54:57 -135.404199 0.182637 BFGS: 197 15:54:58 -135.407585 0.186846 BFGS: 198 15:54:58 -135.410951 0.190558 BFGS: 199 15:54:59 -135.414308 0.193778 BFGS: 200 15:55:00 -135.417669 0.196506 BFGS: 201 15:55:00 -135.421044 0.198743 BFGS: 202 15:55:01 -135.424445 0.200488 BFGS: 203 15:55:01 -135.427882 0.201735 BFGS: 204 15:55:01 -135.431363 0.202507 BFGS: 205 15:55:01 -135.434895 0.202782 BFGS: 206 15:55:01 -135.438484 0.202569 BFGS: 207 15:55:01 -135.442136 0.201857 BFGS: 208 15:55:02 -135.445853 0.200647 BFGS: 209 15:55:02 -135.449638 0.198930 BFGS: 210 15:55:02 -135.453493 0.196705 BFGS: 211 15:55:02 -135.457417 0.193961 BFGS: 212 15:55:02 -135.461412 0.190667 BFGS: 213 15:55:02 -135.465475 0.186829 BFGS: 214 15:55:02 -135.469601 0.182451 BFGS: 215 15:55:03 -135.473786 0.177488 BFGS: 216 15:55:03 -135.478023 0.171943 BFGS: 217 15:55:03 -135.482305 0.165721 BFGS: 218 15:55:03 -135.486619 0.158841 BFGS: 219 15:55:03 -135.490952 0.151281 BFGS: 220 15:55:04 -135.495290 0.143025 BFGS: 221 15:55:04 -135.499618 0.133982 BFGS: 222 15:55:04 -135.503915 0.124087 BFGS: 223 15:55:04 -135.508158 0.113203 BFGS: 224 15:55:04 -135.512316 0.101246 BFGS: 225 15:55:05 -135.516336 0.088163 BFGS: 226 15:55:05 -135.520179 0.073458 BFGS: 227 15:55:05 -135.523776 0.056623 BFGS: 228 15:55:05 -135.526768 0.038234 BFGS: 229 15:55:06 -135.528844 0.021287 BFGS: 230 15:55:06 -135.530208 0.016923 BFGS: 231 15:55:06 -135.531124 0.016652 BFGS: 232 15:55:06 -135.531845 0.019503 BFGS: 233 15:55:07 -135.532457 0.020236 BFGS: 234 15:55:07 -135.532944 0.018412 BFGS: 235 15:55:07 -135.533313 0.016866 BFGS: 236 15:55:08 -135.533590 0.016966 BFGS: 237 15:55:08 -135.533863 0.016586 BFGS: 238 15:55:09 -135.534748 0.016319 BFGS: 239 15:55:09 -135.536073 0.026371 BFGS: 240 15:55:10 -135.537742 0.024188 BFGS: 241 15:55:11 -135.538575 0.025361 BFGS: 242 15:55:11 -135.539216 0.024872 BFGS: 243 15:55:12 -135.539767 0.023781 BFGS: 244 15:55:13 -135.540360 0.023066 BFGS: 245 15:55:14 -135.541548 0.021670 BFGS: 246 15:55:15 -135.542850 0.031119 BFGS: 247 15:55:16 -135.543741 0.029475 BFGS: 248 15:55:17 -135.544216 0.025835 BFGS: 249 15:55:18 -135.544680 0.022049 BFGS: 250 15:55:19 -135.545486 0.023703 BFGS: 251 15:55:20 -135.546795 0.030365 BFGS: 252 15:55:21 -135.548122 0.035408 BFGS: 253 15:55:21 -135.549365 0.042658 BFGS: 254 15:55:22 -135.550660 0.048266 BFGS: 255 15:55:23 -135.552031 0.052304 BFGS: 256 15:55:23 -135.553476 0.054817 BFGS: 257 15:55:24 -135.554981 0.055854 BFGS: 258 15:55:25 -135.556531 0.055481 BFGS: 259 15:55:26 -135.558105 0.053775 BFGS: 260 15:55:27 -135.559687 0.050824 BFGS: 261 15:55:28 -135.561258 0.046725 BFGS: 262 15:55:29 -135.562808 0.041571 BFGS: 263 15:55:30 -135.564325 0.038401 BFGS: 264 15:55:32 -135.565813 0.038874 BFGS: 265 15:55:33 -135.567269 0.039224 BFGS: 266 15:55:33 -135.568677 0.039234 BFGS: 267 15:55:34 -135.570066 0.038675 BFGS: 268 15:55:35 -135.571460 0.037427 BFGS: 269 15:55:35 -135.572893 0.035099 BFGS: 270 15:55:36 -135.574406 0.034863 BFGS: 271 15:55:36 -135.575409 0.034072 BFGS: 272 15:55:37 -135.576650 0.021046 BFGS: 273 15:55:38 -135.577103 0.019316 BFGS: 274 15:55:39 -135.577360 0.015194 BFGS: 275 15:55:40 -135.577510 0.015316 BFGS: 276 15:55:40 -135.577616 0.015228 BFGS: 277 15:55:41 -135.577681 0.015291 BFGS: 278 15:55:42 -135.577741 0.015217 BFGS: 279 15:55:43 -135.577843 0.015128 BFGS: 280 15:55:44 -135.577976 0.014853 BFGS: 281 15:55:44 -135.578159 0.014399 BFGS: 282 15:55:45 -135.578369 0.013589 BFGS: 283 15:55:46 -135.578594 0.014141 BFGS: 284 15:55:46 -135.578831 0.017140 BFGS: 285 15:55:47 -135.579102 0.019343 BFGS: 286 15:55:47 -135.579422 0.020824 BFGS: 287 15:55:48 -135.579819 0.022891 BFGS: 288 15:55:49 -135.580326 0.024488 BFGS: 289 15:55:50 -135.580948 0.026128 BFGS: 290 15:55:51 -135.581676 0.031800 BFGS: 291 15:55:52 -135.582482 0.036464 BFGS: 292 15:55:53 -135.583335 0.039863 BFGS: 293 15:55:54 -135.584215 0.041909 BFGS: 294 15:55:54 -135.585110 0.042580 BFGS: 295 15:55:55 -135.585989 0.041889 BFGS: 296 15:55:55 -135.586828 0.039849 BFGS: 297 15:55:56 -135.587607 0.036474 BFGS: 298 15:55:57 -135.588290 0.031912 BFGS: 299 15:55:57 -135.588849 0.026359 BFGS: 300 15:55:58 -135.589284 0.019627 BFGS: 301 15:55:58 -135.589581 0.011457 BFGS: 302 15:55:59 -135.589710 0.006805 BFGS: 303 15:55:59 -135.589738 0.006951 BFGS: 304 15:56:00 -135.589769 0.007155 BFGS: 305 15:56:01 -135.589775 0.007152 BFGS: 306 15:56:02 -135.589786 0.007119 BFGS: 307 15:56:02 -135.589803 0.007051 BFGS: 308 15:56:03 -135.589834 0.006962 BFGS: 309 15:56:03 -135.589876 0.006858 BFGS: 310 15:56:04 -135.589929 0.006796 BFGS: 311 15:56:04 -135.589995 0.006718 BFGS: 312 15:56:05 -135.590079 0.006893 BFGS: 313 15:56:05 -135.590172 0.007866 BFGS: 314 15:56:06 -135.590261 0.008674 BFGS: 315 15:56:07 -135.590345 0.010015 BFGS: 316 15:56:07 -135.590448 0.011051 BFGS: 317 15:56:07 -135.590610 0.011864 BFGS: 318 15:56:08 -135.590874 0.012021 BFGS: 319 15:56:08 -135.591216 0.013823 BFGS: 320 15:56:09 -135.591523 0.015439 BFGS: 321 15:56:10 -135.591836 0.015800 BFGS: 322 15:56:11 -135.592163 0.015181 BFGS: 323 15:56:11 -135.592501 0.014243 BFGS: 324 15:56:12 -135.592841 0.013862 BFGS: 325 15:56:13 -135.593170 0.013118 BFGS: 326 15:56:14 -135.593471 0.011773 BFGS: 327 15:56:14 -135.593711 0.009355 BFGS: 328 15:56:15 -135.593813 0.006050 BFGS: 329 15:56:16 -135.593840 0.004468 BFGS: 330 15:56:16 -135.593857 0.004543 BFGS: 331 15:56:17 -135.593861 0.004511 BFGS: 332 15:56:18 -135.593863 0.004465 BFGS: 333 15:56:18 -135.593865 0.004444 BFGS: 334 15:56:19 -135.593867 0.004437 BFGS: 335 15:56:19 -135.593871 0.004445 BFGS: 336 15:56:20 -135.593876 0.004452 BFGS: 337 15:56:21 -135.593888 0.004442 BFGS: 338 15:56:21 -135.593911 0.004372 BFGS: 339 15:56:22 -135.593961 0.005317 BFGS: 340 15:56:23 -135.594060 0.007411 BFGS: 341 15:56:23 -135.594206 0.008824 BFGS: 342 15:56:23 -135.594404 0.009391 BFGS: 343 15:56:23 -135.594637 0.010640 BFGS: 344 15:56:23 -135.594857 0.012165 BFGS: 345 15:56:24 -135.595053 0.012867 BFGS: 346 15:56:24 -135.595229 0.012886 BFGS: 347 15:56:25 -135.595385 0.012220 BFGS: 348 15:56:26 -135.595519 0.010988 BFGS: 349 15:56:26 -135.595629 0.009185 BFGS: 350 15:56:27 -135.595711 0.006858 BFGS: 351 15:56:28 -135.595762 0.003887 BFGS: 352 15:56:28 -135.595777 0.002040 BFGS: 353 15:56:29 -135.595780 0.001425 BFGS: 354 15:56:30 -135.595782 0.000339 BFGS: 355 15:56:30 -135.595782 0.000211 BFGS: 356 15:56:31 -135.595782 0.000119 BFGS: 357 15:56:31 -135.595782 0.000054 BFGS: 358 15:56:32 -135.595782 0.000023 BFGS: 359 15:56:33 -135.595782 0.000013 BFGS: 360 15:56:34 -135.595782 0.000005 BFGS: 361 15:56:35 -135.595782 0.000001 BFGS: 362 15:56:37 -135.595782 0.000001 BFGS: 363 15:56:39 -135.595782 0.000000 BFGS: 364 15:56:40 -135.595782 0.000000 BFGS: 365 15:56:41 -135.595782 0.000000 BFGS: 366 15:56:42 -135.595782 0.000000 BFGS: 367 15:56:43 -135.595782 0.000000 BFGS: 368 15:56:44 -135.595782 0.000000 BFGS: 369 15:56:44 -135.595782 0.000000 Minimization converged after 369 steps. Maximum force component: 7.933884037103285e-09 eV/Angstrom Maximum stress component: 3.3249186844658994e-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 0.00000000e+00 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 2.94394582e-34 2.64605851e-01] [8.28442263e-01 5.49536554e-34 7.35394149e-01] [6.71557737e-01 5.00000000e-01 2.64605851e-01] [3.28442263e-01 5.00000000e-01 7.35394149e-01] [9.81311086e-01 0.00000000e+00 7.78149939e-01] [1.86889135e-02 1.96263055e-35 2.21850061e-01] [4.81311086e-01 5.00000000e-01 7.78149939e-01] [5.18688914e-01 5.00000000e-01 2.21850061e-01] [3.25141984e-01 1.37384138e-34 1.69738304e-01] [6.74858016e-01 0.00000000e+00 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 3.53273499e-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 0.00000000e+00 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([[19.668985757400954, 7.085551667166861e-18, 0.9331390124964279], [6.0223346118927966e-18, 19.6260059744411, -3.29813242780277e-17], [0.9321724630839895, -9.667595902696867e-18, 5.1935192652701865]]) forces = [[-2.22645708e-10 -9.57162399e-27 4.87518650e-09] [ 2.22645708e-10 9.57162399e-27 -4.87518650e-09] [-2.22645708e-10 -9.57162399e-27 4.87518650e-09] [ 2.22645708e-10 9.57162399e-27 -4.87518650e-09] [ 2.85849985e-09 5.00534741e-27 -1.91084524e-09] [-2.85849985e-09 -5.00534741e-27 1.91084524e-09] [ 2.85849985e-09 5.00534741e-27 -1.91084524e-09] [-2.85849985e-09 -5.00534741e-27 1.91084524e-09] [-2.98217221e-09 -9.65362816e-27 4.27476776e-09] [ 2.98217221e-09 9.65362816e-27 -4.27476776e-09] [-2.98217221e-09 -9.65362816e-27 4.27476776e-09] [ 2.98217221e-09 9.65362816e-27 -4.27476776e-09] [ 1.65051900e-09 -2.24640514e-27 1.54071515e-09] [-1.65051900e-09 2.24640514e-27 -1.54071515e-09] [ 1.65051900e-09 -2.24640514e-27 1.54071515e-09] [-1.65051900e-09 2.24640514e-27 -1.54071515e-09] [-1.53331481e-09 -1.24593380e-09 2.36341945e-09] [ 1.53331481e-09 -1.24593380e-09 -2.36341945e-09] [-1.53331481e-09 -1.24593380e-09 2.36341945e-09] [ 1.53331481e-09 -1.24593380e-09 -2.36341945e-09] [ 1.53331481e-09 1.24593380e-09 -2.36341945e-09] [-1.53331481e-09 1.24593380e-09 2.36341945e-09] [ 1.53331481e-09 1.24593380e-09 -2.36341945e-09] [-1.53331481e-09 1.24593380e-09 2.36341945e-09] [-2.70367594e-10 1.56323666e-09 2.15697791e-09] [ 2.70367594e-10 1.56323666e-09 -2.15697791e-09] [-2.70367594e-10 1.56323666e-09 2.15697791e-09] [ 2.70367594e-10 1.56323666e-09 -2.15697791e-09] [ 2.70367594e-10 -1.56323666e-09 -2.15697791e-09] [-2.70367594e-10 -1.56323666e-09 2.15697791e-09] [ 2.70367594e-10 -1.56323666e-09 -2.15697791e-09] [-2.70367594e-10 -1.56323666e-09 2.15697791e-09] [ 7.42358363e-10 -9.25563981e-10 2.63310589e-09] [-7.42358363e-10 -9.25563981e-10 -2.63310589e-09] [ 7.42358363e-10 -9.25563981e-10 2.63310589e-09] [-7.42358363e-10 -9.25563981e-10 -2.63310589e-09] [-7.42358363e-10 9.25563981e-10 -2.63310589e-09] [ 7.42358363e-10 9.25563981e-10 2.63310589e-09] [-7.42358363e-10 9.25563981e-10 -2.63310589e-09] [ 7.42358363e-10 9.25563981e-10 2.63310589e-09] [-1.26546341e-10 -3.66864640e-09 -1.02079299e-09] [ 1.26546341e-10 -3.66864640e-09 1.02079299e-09] [-1.26546341e-10 -3.66864640e-09 -1.02079299e-09] [ 1.26546341e-10 -3.66864640e-09 1.02079299e-09] [ 1.26546341e-10 3.66864640e-09 1.02079299e-09] [-1.26546341e-10 3.66864640e-09 -1.02079299e-09] [ 1.26546341e-10 3.66864640e-09 1.02079299e-09] [-1.26546341e-10 3.66864640e-09 -1.02079299e-09] [ 1.74587001e-09 -3.21753228e-09 2.92541440e-09] [-1.74587001e-09 -3.21753228e-09 -2.92541440e-09] [ 1.74587001e-09 -3.21753228e-09 2.92541440e-09] [-1.74587001e-09 -3.21753228e-09 -2.92541440e-09] [-1.74587001e-09 3.21753228e-09 -2.92541440e-09] [ 1.74587001e-09 3.21753228e-09 2.92541440e-09] [-1.74587001e-09 3.21753228e-09 -2.92541440e-09] [ 1.74587001e-09 3.21753228e-09 2.92541440e-09] [-1.25735709e-09 6.88466401e-11 -4.58163238e-10] [ 1.25735709e-09 6.88466401e-11 4.58163238e-10] [-1.25735709e-09 6.88466401e-11 -4.58163238e-10] [ 1.25735709e-09 6.88466401e-11 4.58163238e-10] [ 1.25735709e-09 -6.88466401e-11 4.58163238e-10] [-1.25735709e-09 -6.88466401e-11 -4.58163238e-10] [ 1.25735709e-09 -6.88466401e-11 4.58163238e-10] [-1.25735709e-09 -6.88466401e-11 -4.58163238e-10] [-7.93388404e-09 -2.71513514e-27 -4.49992768e-10] [ 7.93388404e-09 2.71513514e-27 4.49992768e-10] [-7.93388404e-09 -2.71513514e-27 -4.49992768e-10] [ 7.93388404e-09 2.71513514e-27 4.49992768e-10] [ 4.45054490e-09 5.48703868e-27 -1.78804698e-09] [-4.45054490e-09 -5.48703868e-27 1.78804698e-09] [ 4.45054490e-09 5.48703868e-27 -1.78804698e-09] [-4.45054490e-09 -5.48703868e-27 1.78804698e-09] [ 8.30901599e-10 6.56187277e-10 -6.53198063e-10] [-8.30901599e-10 6.56187277e-10 6.53198063e-10] [ 8.30901599e-10 6.56187277e-10 -6.53198063e-10] [-8.30901599e-10 6.56187277e-10 6.53198063e-10] [-8.30901599e-10 -6.56187277e-10 6.53198063e-10] [ 8.30901599e-10 -6.56187277e-10 -6.53198063e-10] [-8.30901599e-10 -6.56187277e-10 6.53198063e-10] [ 8.30901599e-10 -6.56187277e-10 -6.53198063e-10] [-1.59192247e-09 5.07056321e-09 -5.17937824e-09] [ 1.59192247e-09 5.07056321e-09 5.17937824e-09] [-1.59192247e-09 5.07056321e-09 -5.17937824e-09] [ 1.59192247e-09 5.07056321e-09 5.17937824e-09] [ 1.59192247e-09 -5.07056321e-09 5.17937824e-09] [-1.59192247e-09 -5.07056321e-09 -5.17937824e-09] [ 1.59192247e-09 -5.07056321e-09 5.17937824e-09] [-1.59192247e-09 -5.07056321e-09 -5.17937824e-09] [-1.64134172e-10 -3.16267945e-09 -1.75953104e-09] [ 1.64134172e-10 -3.16267945e-09 1.75953104e-09] [-1.64134172e-10 -3.16267945e-09 -1.75953104e-09] [ 1.64134172e-10 -3.16267945e-09 1.75953104e-09] [ 1.64134172e-10 3.16267945e-09 1.75953104e-09] [-1.64134172e-10 3.16267945e-09 -1.75953104e-09] [ 1.64134172e-10 3.16267945e-09 1.75953104e-09] [-1.64134172e-10 3.16267945e-09 -1.75953104e-09]] stress = [ 1.14296590e-11 3.32491868e-11 1.69548977e-11 -1.12260507e-29 3.26801405e-11 6.14523594e-30] energy per atom = -1.4124560625839306 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0