element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 14:35:29 -306.803299 21.356299 BFGS: 1 14:35:29 -343.143362 17.656948 BFGS: 2 14:35:29 -380.639606 13.989929 BFGS: 3 14:35:30 -411.597521 11.675326 BFGS: 4 14:35:30 -436.340555 9.267248 BFGS: 5 14:35:30 -455.143614 6.847823 BFGS: 6 14:35:30 -468.349821 4.538748 BFGS: 7 14:35:30 -474.793077 2.945360 BFGS: 8 14:35:30 -478.028373 1.832224 BFGS: 9 14:35:31 -479.691247 1.866120 BFGS: 10 14:35:31 -480.601428 2.350674 BFGS: 11 14:35:31 -481.167828 2.702878 BFGS: 12 14:35:32 -481.586165 2.957527 BFGS: 13 14:35:32 -481.946544 3.149878 BFGS: 14 14:35:32 -482.286506 3.302190 BFGS: 15 14:35:33 -482.621333 3.427984 BFGS: 16 14:35:33 -482.957237 3.535538 BFGS: 17 14:35:33 -483.296684 3.630080 BFGS: 18 14:35:33 -483.640547 3.715045 BFGS: 19 14:35:34 -483.988995 3.792775 BFGS: 20 14:35:34 -484.341893 3.864927 BFGS: 21 14:35:34 -484.698970 3.932707 BFGS: 22 14:35:35 -485.059905 3.997023 BFGS: 23 14:35:35 -485.424360 4.058572 BFGS: 24 14:35:35 -485.791994 4.117904 BFGS: 25 14:35:36 -486.162472 4.175462 BFGS: 26 14:35:36 -486.536017 4.245163 BFGS: 27 14:35:37 -486.915891 4.313503 BFGS: 28 14:35:37 -487.302120 4.366884 BFGS: 29 14:35:37 -487.687761 4.420594 BFGS: 30 14:35:37 -488.073542 4.474325 BFGS: 31 14:35:38 -488.459518 4.528064 BFGS: 32 14:35:38 -488.845739 4.581805 BFGS: 33 14:35:38 -489.232254 4.635541 BFGS: 34 14:35:39 -489.619110 4.689266 BFGS: 35 14:35:39 -490.007188 4.756622 BFGS: 36 14:35:40 -490.396101 4.810338 BFGS: 37 14:35:40 -490.785505 4.864035 BFGS: 38 14:35:40 -491.175451 4.917709 BFGS: 39 14:35:40 -491.565992 4.971356 BFGS: 40 14:35:41 -491.957181 5.024975 BFGS: 41 14:35:41 -492.349073 5.078563 BFGS: 42 14:35:42 -492.741724 5.132118 BFGS: 43 14:35:42 -493.135192 5.185637 BFGS: 44 14:35:42 -493.529535 5.239119 BFGS: 45 14:35:43 -493.926186 5.303397 BFGS: 46 14:35:43 -494.324704 5.356850 BFGS: 47 14:35:43 -494.724294 5.410262 BFGS: 48 14:35:44 -495.125021 5.463632 BFGS: 49 14:35:44 -495.527132 5.538617 BFGS: 50 14:35:44 -495.934084 5.591977 BFGS: 51 14:35:45 -496.342393 5.645293 BFGS: 52 14:35:45 -496.752128 5.698565 BFGS: 53 14:35:45 -497.163360 5.751792 BFGS: 54 14:35:46 -497.576159 5.804975 BFGS: 55 14:35:46 -497.990599 5.858112 BFGS: 56 14:35:46 -498.406754 5.911202 BFGS: 57 14:35:46 -498.824699 5.964247 BFGS: 58 14:35:47 -499.244511 6.017245 BFGS: 59 14:35:47 -499.666268 6.070197 BFGS: 60 14:35:47 -500.090049 6.123103 BFGS: 61 14:35:47 -500.515935 6.175963 BFGS: 62 14:35:47 -500.944007 6.228777 BFGS: 63 14:35:48 -501.374605 6.295451 BFGS: 64 14:35:48 -501.807853 6.348174 BFGS: 65 14:35:48 -502.243548 6.400852 BFGS: 66 14:35:48 -502.681778 6.453487 BFGS: 67 14:35:48 -503.122629 6.506079 BFGS: 68 14:35:49 -503.566193 6.558630 BFGS: 69 14:35:49 -504.012559 6.611139 BFGS: 70 14:35:49 -504.461819 6.663609 BFGS: 71 14:35:50 -504.914066 6.716040 BFGS: 72 14:35:50 -505.369395 6.768433 BFGS: 73 14:35:50 -505.827902 6.820790 BFGS: 74 14:35:50 -506.289682 6.873112 BFGS: 75 14:35:51 -506.754835 6.925401 BFGS: 76 14:35:51 -507.223459 6.977658 BFGS: 77 14:35:51 -507.695655 7.029885 BFGS: 78 14:35:51 -508.171525 7.082084 BFGS: 79 14:35:52 -508.651171 7.134256 BFGS: 80 14:35:52 -509.134697 7.186404 BFGS: 81 14:35:52 -509.622208 7.238530 BFGS: 82 14:35:52 -510.113812 7.290635 BFGS: 83 14:35:52 -510.609615 7.342722 BFGS: 84 14:35:53 -511.109726 7.394794 BFGS: 85 14:35:53 -511.614256 7.446852 BFGS: 86 14:35:53 -512.123316 7.498900 BFGS: 87 14:35:53 -512.637017 7.550939 BFGS: 88 14:35:53 -513.156981 7.625293 BFGS: 89 14:35:53 -513.682216 7.677350 BFGS: 90 14:35:54 -514.212449 7.729409 BFGS: 91 14:35:54 -514.747795 7.781471 BFGS: 92 14:35:54 -515.288375 7.833541 BFGS: 93 14:35:54 -515.834306 7.885621 BFGS: 94 14:35:54 -516.385711 7.937714 BFGS: 95 14:35:55 -516.942709 7.989824 BFGS: 96 14:35:55 -517.505425 8.041954 BFGS: 97 14:35:55 -518.073984 8.094109 BFGS: 98 14:35:55 -518.648510 8.146290 BFGS: 99 14:35:55 -519.229130 8.198503 BFGS: 100 14:35:55 -519.815973 8.250751 BFGS: 101 14:35:55 -520.409168 8.303039 BFGS: 102 14:35:56 -521.008847 8.355369 BFGS: 103 14:35:56 -521.615140 8.407746 BFGS: 104 14:35:56 -522.228182 8.460174 BFGS: 105 14:35:56 -522.848108 8.512658 BFGS: 106 14:35:57 -523.475054 8.565203 BFGS: 107 14:35:57 -524.109157 8.617811 BFGS: 108 14:35:57 -524.750558 8.670489 BFGS: 109 14:35:57 -525.399396 8.723240 BFGS: 110 14:35:57 -526.055814 8.776070 BFGS: 111 14:35:58 -526.719957 8.828984 BFGS: 112 14:35:58 -527.391968 8.881985 BFGS: 113 14:35:59 -528.071996 8.935080 BFGS: 114 14:35:59 -528.760188 8.988274 BFGS: 115 14:36:00 -529.456696 9.041571 BFGS: 116 14:36:00 -530.161672 9.094978 BFGS: 117 14:36:01 -530.875269 9.148498 BFGS: 118 14:36:01 -531.597643 9.202139 BFGS: 119 14:36:02 -532.328953 9.255906 BFGS: 120 14:36:02 -533.069357 9.309804 BFGS: 121 14:36:02 -533.819016 9.363838 BFGS: 122 14:36:03 -534.578096 9.418016 BFGS: 123 14:36:03 -535.346761 9.472344 BFGS: 124 14:36:04 -536.125179 9.526826 BFGS: 125 14:36:04 -536.913521 9.581469 BFGS: 126 14:36:04 -537.711958 9.636281 BFGS: 127 14:36:05 -538.521112 9.702746 BFGS: 128 14:36:05 -539.341061 9.772510 BFGS: 129 14:36:05 -540.173666 9.827929 BFGS: 130 14:36:05 -541.017087 9.883542 BFGS: 131 14:36:05 -541.871511 9.939357 BFGS: 132 14:36:06 -542.738055 10.004466 BFGS: 133 14:36:06 -543.616503 10.060743 BFGS: 134 14:36:06 -544.506529 10.117243 BFGS: 135 14:36:06 -545.408328 10.173973 BFGS: 136 14:36:06 -546.322098 10.230940 BFGS: 137 14:36:07 -547.248041 10.288152 BFGS: 138 14:36:07 -548.186402 10.352965 BFGS: 139 14:36:07 -549.138178 10.410712 BFGS: 140 14:36:07 -550.102751 10.468727 BFGS: 141 14:36:07 -551.080338 10.527017 BFGS: 142 14:36:08 -552.071156 10.585591 BFGS: 143 14:36:08 -553.075429 10.644457 BFGS: 144 14:36:08 -554.093382 10.703624 BFGS: 145 14:36:08 -555.127104 10.770542 BFGS: 146 14:36:08 -556.175260 10.830401 BFGS: 147 14:36:09 -557.237814 10.890586 BFGS: 148 14:36:09 -558.315009 10.951107 BFGS: 149 14:36:09 -559.407090 11.011971 BFGS: 150 14:36:09 -560.514312 11.073188 BFGS: 151 14:36:09 -561.636929 11.134767 BFGS: 152 14:36:09 -562.775203 11.196717 BFGS: 153 14:36:10 -563.929400 11.259047 BFGS: 154 14:36:10 -565.099792 11.321767 BFGS: 155 14:36:10 -566.286655 11.384887 BFGS: 156 14:36:10 -567.490272 11.448415 BFGS: 157 14:36:10 -568.711486 11.524114 BFGS: 158 14:36:11 -569.952184 11.588579 BFGS: 159 14:36:11 -571.210553 11.662732 BFGS: 160 14:36:11 -572.488297 11.728131 BFGS: 161 14:36:11 -573.784318 11.793992 BFGS: 162 14:36:11 -575.098935 11.860324 BFGS: 163 14:36:12 -576.432475 11.927138 BFGS: 164 14:36:12 -577.785271 11.994445 BFGS: 165 14:36:12 -579.157663 12.062255 BFGS: 166 14:36:12 -580.549998 12.130579 BFGS: 167 14:36:12 -581.962632 12.199429 BFGS: 168 14:36:13 -583.395929 12.268816 BFGS: 169 14:36:13 -584.850260 12.338751 BFGS: 170 14:36:13 -586.326005 12.409246 BFGS: 171 14:36:13 -587.823553 12.480311 BFGS: 172 14:36:13 -589.343302 12.551959 BFGS: 173 14:36:14 -590.885658 12.624201 BFGS: 174 14:36:14 -592.452724 12.708992 BFGS: 175 14:36:14 -594.043964 12.782542 BFGS: 176 14:36:14 -595.659107 12.856721 BFGS: 177 14:36:15 -597.298601 12.931544 BFGS: 178 14:36:15 -598.962902 13.007020 BFGS: 179 14:36:15 -600.652481 13.083164 BFGS: 180 14:36:15 -602.367818 13.159986 BFGS: 181 14:36:16 -604.109405 13.237499 BFGS: 182 14:36:16 -605.877746 13.315714 BFGS: 183 14:36:16 -607.673359 13.394644 BFGS: 184 14:36:16 -609.496773 13.474301 BFGS: 185 14:36:17 -611.348530 13.554696 BFGS: 186 14:36:17 -613.229188 13.635841 BFGS: 187 14:36:17 -615.139315 13.717748 BFGS: 188 14:36:18 -617.079495 13.800428 BFGS: 189 14:36:18 -619.050329 13.883892 BFGS: 190 14:36:18 -621.052428 13.968151 BFGS: 191 14:36:19 -623.086422 14.053216 BFGS: 192 14:36:19 -625.152954 14.139096 BFGS: 193 14:36:19 -627.252685 14.225802 BFGS: 194 14:36:20 -629.386289 14.313342 BFGS: 195 14:36:20 -631.554459 14.401726 BFGS: 196 14:36:20 -633.757904 14.490961 BFGS: 197 14:36:21 -635.997348 14.581054 BFGS: 198 14:36:21 -638.273533 14.672013 BFGS: 199 14:36:21 -640.587217 14.763841 BFGS: 200 14:36:21 -642.939176 14.856545 BFGS: 201 14:36:22 -645.330201 14.950126 BFGS: 202 14:36:22 -647.761100 15.044587 BFGS: 203 14:36:22 -650.232697 15.139927 BFGS: 204 14:36:23 -652.745833 15.236146 BFGS: 205 14:36:23 -655.301363 15.333240 BFGS: 206 14:36:23 -657.900155 15.431203 BFGS: 207 14:36:24 -660.543093 15.530028 BFGS: 208 14:36:24 -663.231072 15.629704 BFGS: 209 14:36:24 -665.964996 15.730218 BFGS: 210 14:36:24 -668.746558 15.841207 BFGS: 211 14:36:25 -671.576578 15.943397 BFGS: 212 14:36:25 -674.455315 16.046363 BFGS: 213 14:36:25 -677.383695 16.150077 BFGS: 214 14:36:25 -680.362646 16.254504 BFGS: 215 14:36:26 -683.393085 16.359606 BFGS: 216 14:36:26 -686.475924 16.465336 BFGS: 217 14:36:26 -689.612055 16.571643 BFGS: 218 14:36:27 -692.802349 16.678467 BFGS: 219 14:36:27 -696.047649 16.785739 BFGS: 220 14:36:27 -699.348759 16.893383 BFGS: 221 14:36:28 -702.706436 17.001311 BFGS: 222 14:36:28 -706.121382 17.109425 BFGS: 223 14:36:28 -709.594226 17.217614 BFGS: 224 14:36:29 -713.125517 17.325754 BFGS: 225 14:36:29 -716.715702 17.433706 BFGS: 226 14:36:29 -720.366754 17.553765 BFGS: 227 14:36:30 -724.078661 17.660972 BFGS: 228 14:36:30 -727.850068 17.767469 BFGS: 229 14:36:30 -731.680828 17.873041 BFGS: 230 14:36:31 -735.570585 17.977451 BFGS: 231 14:36:31 -739.518738 18.080433 BFGS: 232 14:36:31 -743.524413 18.181695 BFGS: 233 14:36:31 -747.587686 18.300581 BFGS: 234 14:36:31 -751.707504 18.397520 BFGS: 235 14:36:32 -755.880194 18.491672 BFGS: 236 14:36:32 -760.103374 18.582608 BFGS: 237 14:36:32 -764.374166 18.669859 BFGS: 238 14:36:32 -768.689146 18.752912 BFGS: 239 14:36:33 -773.046081 18.843802 BFGS: 240 14:36:33 -777.440066 18.916862 BFGS: 241 14:36:33 -781.864150 18.983908 BFGS: 242 14:36:34 -786.312151 19.044235 BFGS: 243 14:36:34 -790.777057 19.097088 BFGS: 244 14:36:34 -795.251123 19.145662 BFGS: 245 14:36:35 -799.727138 19.181152 BFGS: 246 14:36:35 -804.193933 19.206596 BFGS: 247 14:36:35 -808.641471 19.221027 BFGS: 248 14:36:36 -813.058724 19.223421 BFGS: 249 14:36:36 -817.434361 19.228776 BFGS: 250 14:36:36 -821.757027 19.216557 BFGS: 251 14:36:37 -826.011176 19.176291 BFGS: 252 14:36:37 -830.180473 19.119333 BFGS: 253 14:36:37 -834.248621 19.044407 BFGS: 254 14:36:37 -838.198346 18.950221 BFGS: 255 14:36:38 -842.011509 18.835482 BFGS: 256 14:36:38 -845.669280 18.698925 BFGS: 257 14:36:38 -849.152391 18.539357 BFGS: 258 14:36:39 -852.441501 18.355701 BFGS: 259 14:36:39 -855.517698 18.147065 BFGS: 260 14:36:39 -858.363180 17.912835 BFGS: 261 14:36:40 -860.963538 17.669059 BFGS: 262 14:36:40 -863.306054 17.383631 BFGS: 263 14:36:40 -865.382156 17.073831 BFGS: 264 14:36:41 -867.191584 16.741814 BFGS: 265 14:36:41 -868.744249 16.391157 BFGS: 266 14:36:41 -870.063891 16.027291 BFGS: 267 14:36:42 -871.191925 15.657905 BFGS: 268 14:36:42 -872.189390 15.292941 BFGS: 269 14:36:42 -873.132322 14.943453 BFGS: 270 14:36:43 -874.096707 15.120532 BFGS: 271 14:36:43 -875.140025 16.502194 BFGS: 272 14:36:43 -876.293489 17.750311 BFGS: 273 14:36:44 -877.566776 18.873050 BFGS: 274 14:36:44 -878.956719 19.884288 BFGS: 275 14:36:45 -880.454173 20.799030 BFGS: 276 14:36:45 -882.048050 21.631229 BFGS: 277 14:36:45 -883.727321 22.393026 BFGS: 278 14:36:46 -885.481861 23.094670 BFGS: 279 14:36:46 -887.302729 23.744694 BFGS: 280 14:36:46 -889.182166 24.350173 BFGS: 281 14:36:47 -891.113498 24.916977 BFGS: 282 14:36:47 -893.090996 25.449991 BFGS: 283 14:36:47 -895.109743 25.953297 BFGS: 284 14:36:48 -897.165508 26.430322 BFGS: 285 14:36:48 -899.255703 26.886752 BFGS: 286 14:36:48 -901.374787 27.320929 BFGS: 287 14:36:49 -903.520800 27.736592 BFGS: 288 14:36:49 -905.691442 28.135455 BFGS: 289 14:36:49 -907.884693 28.518995 BFGS: 290 14:36:50 -910.098770 28.888486 BFGS: 291 14:36:50 -912.332091 29.245030 BFGS: 292 14:36:50 -914.583255 29.589583 BFGS: 293 14:36:51 -916.851012 29.922973 BFGS: 294 14:36:51 -919.134243 30.245923 BFGS: 295 14:36:51 -921.431945 30.559057 BFGS: 296 14:36:51 -923.743214 30.862923 BFGS: 297 14:36:52 -926.067235 31.157993 BFGS: 298 14:36:52 -928.403264 31.444680 BFGS: 299 14:36:53 -930.750624 31.723345 BFGS: 300 14:36:53 -933.108696 31.994299 BFGS: 301 14:36:53 -935.476906 32.257813 BFGS: 302 14:36:54 -937.854725 32.514122 BFGS: 303 14:36:54 -940.242784 32.764168 BFGS: 304 14:36:54 -942.638831 33.007156 BFGS: 305 14:36:55 -945.042990 33.243534 BFGS: 306 14:36:55 -947.454853 33.473426 BFGS: 307 14:36:56 -949.874031 33.696938 BFGS: 308 14:36:56 -952.300148 33.914160 BFGS: 309 14:36:56 -954.732842 34.125166 BFGS: 310 14:36:57 -957.171761 34.330017 BFGS: 311 14:36:57 -959.616563 34.528761 BFGS: 312 14:36:57 -962.066910 34.721436 BFGS: 313 14:36:58 -964.522472 34.908070 BFGS: 314 14:36:58 -966.984393 35.088681 BFGS: 315 14:36:58 -969.450714 35.264396 BFGS: 316 14:36:59 -971.922270 35.432799 BFGS: 317 14:36:59 -974.397438 35.597272 BFGS: 318 14:36:59 -976.876150 35.755762 BFGS: 319 14:37:00 -979.358085 35.908248 BFGS: 320 14:37:00 -981.842921 36.054705 BFGS: 321 14:37:00 -984.330332 36.195101 BFGS: 322 14:37:00 -986.819990 36.329398 BFGS: 323 14:37:01 -989.311564 36.457555 BFGS: 324 14:37:01 -991.804719 36.579524 BFGS: 325 14:37:01 -994.299113 36.695250 BFGS: 326 14:37:02 -996.794403 36.804677 BFGS: 327 14:37:02 -999.290239 36.907742 BFGS: 328 14:37:02 -1001.786266 37.004376 BFGS: 329 14:37:03 -1004.282122 37.094508 BFGS: 330 14:37:03 -1006.777440 37.178060 BFGS: 331 14:37:03 -1009.276472 37.249064 BFGS: 332 14:37:04 -1011.772430 37.321503 BFGS: 333 14:37:04 -1014.266483 37.387524 BFGS: 334 14:37:04 -1016.758552 37.446583 BFGS: 335 14:37:05 -1019.248235 37.498577 BFGS: 336 14:37:05 -1021.735120 37.543400 BFGS: 337 14:37:06 -1024.218790 37.580939 BFGS: 338 14:37:06 -1026.698816 37.611078 BFGS: 339 14:37:06 -1029.174763 37.633694 BFGS: 340 14:37:06 -1031.646184 37.648657 BFGS: 341 14:37:07 -1034.112625 37.655834 BFGS: 342 14:37:07 -1036.573621 37.655082 BFGS: 343 14:37:07 -1039.029958 37.646229 BFGS: 344 14:37:07 -1041.479329 37.630009 BFGS: 345 14:37:07 -1043.921830 37.605393 BFGS: 346 14:37:07 -1046.356954 37.572214 BFGS: 347 14:37:08 -1048.784181 37.530298 BFGS: 348 14:37:08 -1051.202982 37.479464 BFGS: 349 14:37:08 -1053.612813 37.419520 BFGS: 350 14:37:08 -1056.013118 37.350270 BFGS: 351 14:37:09 -1058.403329 37.271507 BFGS: 352 14:37:09 -1060.782863 37.183016 BFGS: 353 14:37:09 -1063.151124 37.084570 BFGS: 354 14:37:10 -1065.507501 36.975936 BFGS: 355 14:37:10 -1067.851367 36.856867 BFGS: 356 14:37:10 -1070.182082 36.727108 BFGS: 357 14:37:11 -1072.498988 36.586388 BFGS: 358 14:37:11 -1074.801409 36.434429 BFGS: 359 14:37:11 -1077.088655 36.270936 BFGS: 360 14:37:12 -1079.360016 36.095602 BFGS: 361 14:37:12 -1081.614762 35.908103 BFGS: 362 14:37:12 -1083.852146 35.708103 BFGS: 363 14:37:13 -1086.071400 35.495246 BFGS: 364 14:37:13 -1088.271735 35.269158 BFGS: 365 14:37:14 -1090.452337 35.029449 BFGS: 366 14:37:14 -1092.612375 34.775703 BFGS: 367 14:37:15 -1094.750989 34.507487 BFGS: 368 14:37:15 -1096.867295 34.224339 BFGS: 369 14:37:15 -1098.960386 33.925774 BFGS: 370 14:37:16 -1101.029322 33.611277 BFGS: 371 14:37:16 -1103.073140 33.280301 BFGS: 372 14:37:16 -1105.090843 32.932267 BFGS: 373 14:37:17 -1107.081403 32.566557 BFGS: 374 14:37:17 -1109.046806 32.175255 BFGS: 375 14:37:18 -1110.980298 31.774680 BFGS: 376 14:37:18 -1112.883438 31.354322 BFGS: 377 14:37:18 -1114.755053 30.913373 BFGS: 378 14:37:19 -1116.593932 30.450955 BFGS: 379 14:37:19 -1118.398819 29.966124 BFGS: 380 14:37:19 -1120.168410 29.457848 BFGS: 381 14:37:20 -1121.902722 28.925005 BFGS: 382 14:37:20 -1123.597883 28.367508 BFGS: 383 14:37:20 -1125.253564 27.782875 BFGS: 384 14:37:21 -1126.868944 27.162817 BFGS: 385 14:37:21 -1128.441016 26.521234 BFGS: 386 14:37:22 -1129.968897 25.847507 BFGS: 387 14:37:22 -1131.450863 25.139509 BFGS: 388 14:37:23 -1132.885115 24.394807 BFGS: 389 14:37:23 -1134.269767 23.610585 BFGS: 390 14:37:23 -1135.602850 22.783550 BFGS: 391 14:37:24 -1136.882302 21.909791 BFGS: 392 14:37:24 -1138.105968 20.984585 BFGS: 393 14:37:25 -1139.271606 20.002113 BFGS: 394 14:37:25 -1140.376896 18.955028 BFGS: 395 14:37:25 -1141.419470 17.833778 BFGS: 396 14:37:26 -1142.396986 16.625463 BFGS: 397 14:37:26 -1143.307867 15.309460 BFGS: 398 14:37:26 -1144.148584 13.866742 BFGS: 399 14:37:27 -1144.920004 12.246252 BFGS: 400 14:37:27 -1145.627247 10.353152 BFGS: 401 14:37:28 -1146.278958 8.003251 BFGS: 402 14:37:28 -1146.903221 4.742262 BFGS: 403 14:37:28 -1147.398402 4.001970 BFGS: 404 14:37:29 -1148.114287 3.317138 BFGS: 405 14:37:29 -1148.592123 2.707604 BFGS: 406 14:37:29 -1148.958689 2.137449 BFGS: 407 14:37:30 -1149.238218 1.591706 BFGS: 408 14:37:30 -1149.439801 1.078657 BFGS: 409 14:37:31 -1149.564320 0.566612 BFGS: 410 14:37:31 -1149.613410 0.079293 BFGS: 411 14:37:31 -1149.614441 0.036415 BFGS: 412 14:37:32 -1149.614474 0.016256 BFGS: 413 14:37:32 -1149.614483 0.000381 BFGS: 414 14:37:32 -1149.614483 0.000028 BFGS: 415 14:37:33 -1149.614483 0.000000 BFGS: 416 14:37:33 -1149.614483 0.000000 Minimization converged after 416 steps. Maximum force component: 6.1292509815639396e-09 eV/Angstrom Maximum stress component: 1.387708585262342e-10 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', '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 = [[1.25000000e-01 8.04986310e-01 4.45013690e-01] [3.75000000e-01 1.95013690e-01 9.45013690e-01] [8.75000000e-01 3.04986310e-01 5.49863100e-02] [6.25000000e-01 6.95013690e-01 5.54986310e-01] [4.45013690e-01 1.25000000e-01 8.04986310e-01] [9.45013690e-01 3.75000000e-01 1.95013690e-01] [5.49863100e-02 8.75000000e-01 3.04986310e-01] [5.54986310e-01 6.25000000e-01 6.95013690e-01] [8.04986310e-01 4.45013690e-01 1.25000000e-01] [1.95013690e-01 9.45013690e-01 3.75000000e-01] [3.04986310e-01 5.49863100e-02 8.75000000e-01] [6.95013690e-01 5.54986310e-01 6.25000000e-01] [5.54986310e-01 3.75000000e-01 8.04986310e-01] [9.45013690e-01 6.25000000e-01 3.04986310e-01] [5.49863100e-02 1.25000000e-01 1.95013690e-01] [4.45013690e-01 8.75000000e-01 6.95013690e-01] [8.75000000e-01 6.95013690e-01 4.45013690e-01] [1.25000000e-01 1.95013690e-01 5.49863100e-02] [6.25000000e-01 3.04986310e-01 9.45013690e-01] [3.75000000e-01 8.04986310e-01 5.54986310e-01] [1.95013690e-01 5.49863100e-02 1.25000000e-01] [6.95013690e-01 4.45013690e-01 8.75000000e-01] [8.04986310e-01 5.54986310e-01 3.75000000e-01] [3.04986310e-01 9.45013690e-01 6.25000000e-01] [8.75000000e-01 1.95013690e-01 5.54986310e-01] [6.25000000e-01 8.04986310e-01 5.49863100e-02] [1.25000000e-01 6.95013690e-01 9.45013690e-01] [3.75000000e-01 3.04986310e-01 4.45013690e-01] [5.54986310e-01 8.75000000e-01 1.95013690e-01] [5.49863100e-02 6.25000000e-01 8.04986310e-01] [9.45013690e-01 1.25000000e-01 6.95013690e-01] [4.45013690e-01 3.75000000e-01 3.04986310e-01] [1.95013690e-01 5.54986310e-01 8.75000000e-01] [8.04986310e-01 5.49863100e-02 6.25000000e-01] [6.95013690e-01 9.45013690e-01 1.25000000e-01] [3.04986310e-01 4.45013690e-01 3.75000000e-01] [3.75000000e-01 6.95013690e-01 5.49863100e-02] [1.25000000e-01 3.04986310e-01 5.54986310e-01] [6.25000000e-01 1.95013690e-01 4.45013690e-01] [8.75000000e-01 8.04986310e-01 9.45013690e-01] [5.49863100e-02 3.75000000e-01 6.95013690e-01] [5.54986310e-01 1.25000000e-01 3.04986310e-01] [4.45013690e-01 6.25000000e-01 1.95013690e-01] [9.45013690e-01 8.75000000e-01 8.04986310e-01] [6.95013690e-01 5.49863100e-02 3.75000000e-01] [3.04986310e-01 5.54986310e-01 1.25000000e-01] [1.95013690e-01 4.45013690e-01 6.25000000e-01] [8.04986310e-01 9.45013690e-01 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[7.462744765455349, -3.299253850861629e-32, -7.498522144059753e-33], [-1.9340436995055718e-32, 7.462744765455349, -6.545044192277838e-18], [7.205560206625151e-33, -6.545044192277878e-18, 7.462744765455349]]) forces = [[ 3.92471173e-30 -6.12925098e-09 6.12925098e-09] [-8.09471794e-30 6.12925098e-09 6.12925098e-09] [ 3.92471173e-30 -6.12925098e-09 -6.12925098e-09] [ 3.92471173e-30 6.12925098e-09 -6.12925098e-09] [ 6.12925098e-09 5.35345486e-27 -6.12925098e-09] [ 6.12925098e-09 -5.40104199e-27 6.12925098e-09] [-6.12925098e-09 5.42655262e-27 -6.12925098e-09] [-6.12925098e-09 -5.35394545e-27 6.12925098e-09] [-6.12925098e-09 6.12925098e-09 -5.39515492e-27] [ 6.12925098e-09 6.12925098e-09 -5.43832675e-27] [-6.12925098e-09 -6.12925098e-09 5.42232129e-27] [ 6.12925098e-09 -6.12925098e-09 5.38043725e-27] [-6.12925098e-09 5.34020896e-27 -6.12925098e-09] [ 6.12925098e-09 5.35198309e-27 -6.12925098e-09] [-6.12925098e-09 -5.36375723e-27 6.12925098e-09] [ 6.12925098e-09 -5.36768194e-27 6.12925098e-09] [ 2.15859145e-29 6.12925098e-09 6.12925098e-09] [ 5.88706759e-30 6.12925098e-09 -6.12925098e-09] [ 2.18025786e-41 -6.12925098e-09 6.12925098e-09] [ 4.31718290e-29 -6.12925098e-09 -6.12925098e-09] [ 6.12925098e-09 -6.12925098e-09 5.37945607e-27] [ 6.12925098e-09 6.12925098e-09 -5.36375723e-27] [-6.12925098e-09 -6.12925098e-09 5.40300434e-27] [-6.12925098e-09 6.12925098e-09 -5.38828668e-27] [-2.15859145e-29 6.12925098e-09 -6.12925098e-09] [ 7.84942345e-30 -6.12925098e-09 -6.12925098e-09] [-2.15859145e-29 6.12925098e-09 6.12925098e-09] [ 8.83060139e-30 -6.12925098e-09 6.12925098e-09] [-6.12925098e-09 -5.43047733e-27 6.12925098e-09] [-6.12925098e-09 5.38239961e-27 -6.12925098e-09] [ 6.12925098e-09 -5.38043725e-27 6.12925098e-09] [ 6.12925098e-09 5.40104199e-27 -6.12925098e-09] [ 6.12925098e-09 -6.12925098e-09 5.37553136e-27] [-6.12925098e-09 -6.12925098e-09 5.38730550e-27] [ 6.12925098e-09 6.12925098e-09 -5.37160665e-27] [-6.12925098e-09 6.12925098e-09 -5.46187502e-27] [ 1.56988469e-29 6.12925098e-09 -6.12925098e-09] [-1.96235586e-29 -6.12925098e-09 -6.12925098e-09] [-8.16370701e-31 6.12925098e-09 6.12925098e-09] [-1.17741352e-29 -6.12925098e-09 6.12925098e-09] [-6.12925098e-09 -5.34315249e-27 6.12925098e-09] [-6.12925098e-09 5.33039718e-27 -6.12925098e-09] [ 6.12925098e-09 -5.36375723e-27 6.12925098e-09] [ 6.12925098e-09 5.31911363e-27 -6.12925098e-09] [ 6.12925098e-09 -6.12925098e-09 5.34805838e-27] [-6.12925098e-09 -6.12925098e-09 5.33015188e-27] [ 6.12925098e-09 6.12925098e-09 -5.39417374e-27] [-6.12925098e-09 6.12925098e-09 -5.35787016e-27] [ 3.13976938e-29 -9.81177932e-30 -3.92471173e-30] [ 3.92471173e-29 -5.88706759e-30 1.31232548e-29] [ 3.92471173e-29 -1.52082579e-29 -2.94353380e-30] [-8.63436580e-29 -9.81177932e-30 -1.96235586e-30] [-3.43412276e-30 -3.82659393e-29 -9.81177932e-30] [ 1.17741352e-29 7.84942345e-30 -7.84942345e-30] [-3.92471173e-30 -3.13976938e-29 -1.37364910e-29] [-1.47176690e-30 -3.92471173e-29 -7.35883449e-30] [-9.32119035e-30 1.96235586e-30 -3.92471173e-29] [-6.13236207e-30 2.20765035e-29 3.13976938e-29] [-1.76612028e-29 1.03023683e-29 -4.31718290e-29] [-9.81177932e-30 -1.71706138e-30 -4.70965407e-29] [-6.37765656e-30 -3.92471173e-29 5.88706759e-30] [-7.84942345e-30 1.56988469e-29 -5.88706759e-30] [-7.84942345e-30 -4.31718290e-29 1.76612028e-29] [-5.88706759e-30 6.27953876e-29 -1.96235586e-30] [-6.86824552e-29 -9.81177932e-31 -6.86824552e-30] [-5.49459642e-29 3.92471173e-30 -8.83060139e-30] [-1.17741352e-29 -6.37765656e-30 -9.19854311e-30] [ 3.13976938e-29 1.37364910e-29 -5.88706759e-30] [ 4.17000621e-30 -1.05476628e-29 -3.53224055e-29] [ 8.86518585e-62 -1.37364910e-29 5.49459642e-29] [ 1.22647241e-29 1.96235586e-30 -2.94353380e-29] [-5.88706759e-30 -6.86824552e-30 -4.70965407e-29]] stress = [-1.38770859e-10 -1.38770859e-10 -1.38770859e-10 -1.82335287e-28 -8.26266320e-33 -8.33189620e-51] energy per atom = -15.966867822493848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0