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 23:21:34 -306.803299 21.356299 BFGS: 1 23:21:34 -343.143362 17.656948 BFGS: 2 23:21:35 -380.639606 13.989929 BFGS: 3 23:21:35 -411.597521 11.675326 BFGS: 4 23:21:35 -436.340555 9.267248 BFGS: 5 23:21:35 -455.143614 6.847823 BFGS: 6 23:21:40 -468.349821 4.538748 BFGS: 7 23:21:55 -474.793077 2.945360 BFGS: 8 23:22:05 -478.028373 1.832224 BFGS: 9 23:22:22 -479.691247 1.866120 BFGS: 10 23:22:38 -480.601428 2.350674 BFGS: 11 23:22:44 -481.167828 2.702878 BFGS: 12 23:22:53 -481.586165 2.957527 BFGS: 13 23:23:04 -481.946544 3.149878 BFGS: 14 23:23:10 -482.286506 3.302190 BFGS: 15 23:23:11 -482.621333 3.427984 BFGS: 16 23:23:16 -482.957237 3.535538 BFGS: 17 23:23:21 -483.296684 3.630080 BFGS: 18 23:23:22 -483.640547 3.715045 BFGS: 19 23:23:25 -483.988995 3.792775 BFGS: 20 23:23:34 -484.341893 3.864927 BFGS: 21 23:23:43 -484.698970 3.932707 BFGS: 22 23:23:49 -485.059905 3.997023 BFGS: 23 23:23:54 -485.424360 4.058572 BFGS: 24 23:23:57 -485.791994 4.117904 BFGS: 25 23:24:00 -486.162472 4.175462 BFGS: 26 23:24:02 -486.536017 4.245163 BFGS: 27 23:24:04 -486.915891 4.313503 BFGS: 28 23:24:06 -487.302120 4.366884 BFGS: 29 23:24:14 -487.687761 4.420594 BFGS: 30 23:24:21 -488.073542 4.474325 BFGS: 31 23:24:25 -488.459518 4.528064 BFGS: 32 23:24:35 -488.845739 4.581805 BFGS: 33 23:24:38 -489.232254 4.635541 BFGS: 34 23:24:39 -489.619110 4.689266 BFGS: 35 23:24:43 -490.007188 4.756622 BFGS: 36 23:24:43 -490.396101 4.810338 BFGS: 37 23:24:45 -490.785505 4.864035 BFGS: 38 23:24:46 -491.175451 4.917709 BFGS: 39 23:24:48 -491.565992 4.971356 BFGS: 40 23:24:52 -491.957181 5.024975 BFGS: 41 23:24:56 -492.349073 5.078563 BFGS: 42 23:24:58 -492.741724 5.132118 BFGS: 43 23:25:00 -493.135192 5.185637 BFGS: 44 23:25:06 -493.529535 5.239119 BFGS: 45 23:25:07 -493.926186 5.303397 BFGS: 46 23:25:08 -494.324704 5.356850 BFGS: 47 23:25:10 -494.724294 5.410262 BFGS: 48 23:25:13 -495.125021 5.463632 BFGS: 49 23:25:15 -495.527132 5.538617 BFGS: 50 23:25:17 -495.934084 5.591977 BFGS: 51 23:25:20 -496.342393 5.645293 BFGS: 52 23:25:21 -496.752128 5.698565 BFGS: 53 23:25:23 -497.163360 5.751793 BFGS: 54 23:25:26 -497.576159 5.804975 BFGS: 55 23:25:26 -497.990599 5.858112 BFGS: 56 23:25:28 -498.406754 5.911202 BFGS: 57 23:25:29 -498.824699 5.964247 BFGS: 58 23:25:31 -499.244511 6.017245 BFGS: 59 23:25:33 -499.666268 6.070197 BFGS: 60 23:25:35 -500.090049 6.123103 BFGS: 61 23:25:40 -500.515935 6.175963 BFGS: 62 23:25:42 -500.944007 6.228777 BFGS: 63 23:25:44 -501.374605 6.295451 BFGS: 64 23:25:47 -501.807853 6.348174 BFGS: 65 23:25:48 -502.243548 6.400852 BFGS: 66 23:25:50 -502.681778 6.453487 BFGS: 67 23:25:52 -503.122629 6.506079 BFGS: 68 23:25:55 -503.566193 6.558630 BFGS: 69 23:25:57 -504.012559 6.611139 BFGS: 70 23:26:02 -504.461819 6.663609 BFGS: 71 23:26:03 -504.914066 6.716040 BFGS: 72 23:26:04 -505.369395 6.768433 BFGS: 73 23:26:05 -505.827902 6.820790 BFGS: 74 23:26:06 -506.289682 6.873112 BFGS: 75 23:26:06 -506.754835 6.925401 BFGS: 76 23:26:07 -507.223459 6.977658 BFGS: 77 23:26:09 -507.695655 7.029885 BFGS: 78 23:26:10 -508.171525 7.082084 BFGS: 79 23:26:11 -508.651171 7.134256 BFGS: 80 23:26:12 -509.134697 7.186404 BFGS: 81 23:26:15 -509.622208 7.238530 BFGS: 82 23:26:16 -510.113812 7.290635 BFGS: 83 23:26:20 -510.609615 7.342722 BFGS: 84 23:26:21 -511.109726 7.394794 BFGS: 85 23:26:23 -511.614256 7.446852 BFGS: 86 23:26:26 -512.123316 7.498900 BFGS: 87 23:26:32 -512.637017 7.550939 BFGS: 88 23:26:34 -513.156981 7.625293 BFGS: 89 23:26:36 -513.682216 7.677350 BFGS: 90 23:26:36 -514.212449 7.729409 BFGS: 91 23:26:37 -514.747795 7.781471 BFGS: 92 23:26:38 -515.288375 7.833541 BFGS: 93 23:26:38 -515.834306 7.885621 BFGS: 94 23:26:39 -516.385711 7.937714 BFGS: 95 23:26:43 -516.942709 7.989824 BFGS: 96 23:26:45 -517.505425 8.041954 BFGS: 97 23:26:48 -518.073984 8.094109 BFGS: 98 23:26:50 -518.648510 8.146290 BFGS: 99 23:26:51 -519.229130 8.198503 BFGS: 100 23:26:54 -519.815973 8.250751 BFGS: 101 23:26:56 -520.409168 8.303039 BFGS: 102 23:26:58 -521.008847 8.355369 BFGS: 103 23:26:58 -521.615140 8.407746 BFGS: 104 23:26:59 -522.228182 8.460174 BFGS: 105 23:27:00 -522.848108 8.512658 BFGS: 106 23:27:07 -523.475054 8.565203 BFGS: 107 23:27:08 -524.109157 8.617811 BFGS: 108 23:27:09 -524.750558 8.670489 BFGS: 109 23:27:10 -525.399396 8.723240 BFGS: 110 23:27:11 -526.055814 8.776070 BFGS: 111 23:27:12 -526.719957 8.828984 BFGS: 112 23:27:14 -527.391968 8.881985 BFGS: 113 23:27:15 -528.071996 8.935080 BFGS: 114 23:27:19 -528.760188 8.988274 BFGS: 115 23:27:20 -529.456696 9.041571 BFGS: 116 23:27:23 -530.161672 9.094978 BFGS: 117 23:27:29 -530.875269 9.148498 BFGS: 118 23:27:31 -531.597643 9.202139 BFGS: 119 23:27:32 -532.328953 9.255906 BFGS: 120 23:27:33 -533.069356 9.309804 BFGS: 121 23:27:34 -533.819016 9.363838 BFGS: 122 23:27:35 -534.578096 9.418016 BFGS: 123 23:27:38 -535.346761 9.472344 BFGS: 124 23:27:38 -536.125179 9.526826 BFGS: 125 23:27:39 -536.913521 9.581469 BFGS: 126 23:27:41 -537.711958 9.636281 BFGS: 127 23:27:45 -538.521112 9.702746 BFGS: 128 23:27:46 -539.341061 9.772510 BFGS: 129 23:27:49 -540.173666 9.827929 BFGS: 130 23:27:51 -541.017087 9.883542 BFGS: 131 23:27:53 -541.871510 9.939357 BFGS: 132 23:27:54 -542.738055 10.004466 BFGS: 133 23:27:56 -543.616503 10.060743 BFGS: 134 23:27:57 -544.506529 10.117243 BFGS: 135 23:27:59 -545.408328 10.173973 BFGS: 136 23:28:01 -546.322098 10.230940 BFGS: 137 23:28:02 -547.248041 10.288152 BFGS: 138 23:28:04 -548.186402 10.352965 BFGS: 139 23:28:06 -549.138178 10.410712 BFGS: 140 23:28:07 -550.102751 10.468727 BFGS: 141 23:28:10 -551.080338 10.527017 BFGS: 142 23:28:11 -552.071156 10.585591 BFGS: 143 23:28:12 -553.075429 10.644457 BFGS: 144 23:28:13 -554.093382 10.703624 BFGS: 145 23:28:13 -555.127104 10.770542 BFGS: 146 23:28:14 -556.175260 10.830401 BFGS: 147 23:28:18 -557.237814 10.890586 BFGS: 148 23:28:19 -558.315008 10.951107 BFGS: 149 23:28:20 -559.407090 11.011971 BFGS: 150 23:28:21 -560.514312 11.073188 BFGS: 151 23:28:22 -561.636929 11.134767 BFGS: 152 23:28:31 -562.775203 11.196717 BFGS: 153 23:28:32 -563.929400 11.259047 BFGS: 154 23:28:33 -565.099792 11.321767 BFGS: 155 23:28:35 -566.286655 11.384887 BFGS: 156 23:28:40 -567.490272 11.448415 BFGS: 157 23:28:43 -568.711486 11.524114 BFGS: 158 23:28:44 -569.952184 11.588579 BFGS: 159 23:28:45 -571.210553 11.662732 BFGS: 160 23:28:48 -572.488297 11.728131 BFGS: 161 23:28:49 -573.784318 11.793992 BFGS: 162 23:28:50 -575.098935 11.860324 BFGS: 163 23:28:56 -576.432475 11.927138 BFGS: 164 23:28:58 -577.785271 11.994445 BFGS: 165 23:28:59 -579.157663 12.062255 BFGS: 166 23:29:01 -580.549998 12.130579 BFGS: 167 23:29:03 -581.962632 12.199429 BFGS: 168 23:29:04 -583.395929 12.268816 BFGS: 169 23:29:05 -584.850260 12.338751 BFGS: 170 23:29:06 -586.326005 12.409246 BFGS: 171 23:29:08 -587.823553 12.480311 BFGS: 172 23:29:09 -589.343302 12.551959 BFGS: 173 23:29:09 -590.885658 12.624201 BFGS: 174 23:29:11 -592.452724 12.708992 BFGS: 175 23:29:12 -594.043964 12.782542 BFGS: 176 23:29:14 -595.659107 12.856721 BFGS: 177 23:29:15 -597.298600 12.931544 BFGS: 178 23:29:16 -598.962902 13.007020 BFGS: 179 23:29:20 -600.652481 13.083164 BFGS: 180 23:29:21 -602.367818 13.159986 BFGS: 181 23:29:22 -604.109405 13.237499 BFGS: 182 23:29:26 -605.877746 13.315714 BFGS: 183 23:29:27 -607.673359 13.394644 BFGS: 184 23:29:29 -609.496773 13.474301 BFGS: 185 23:29:29 -611.348530 13.554696 BFGS: 186 23:29:30 -613.229188 13.635841 BFGS: 187 23:29:31 -615.139315 13.717748 BFGS: 188 23:29:32 -617.079495 13.800428 BFGS: 189 23:29:35 -619.050329 13.883892 BFGS: 190 23:29:37 -621.052428 13.968151 BFGS: 191 23:29:38 -623.086422 14.053216 BFGS: 192 23:29:39 -625.152954 14.139096 BFGS: 193 23:29:40 -627.252685 14.225802 BFGS: 194 23:29:42 -629.386289 14.313342 BFGS: 195 23:29:43 -631.554459 14.401726 BFGS: 196 23:29:45 -633.757904 14.490961 BFGS: 197 23:29:46 -635.997348 14.581054 BFGS: 198 23:29:47 -638.273533 14.672013 BFGS: 199 23:29:54 -640.587217 14.763841 BFGS: 200 23:29:55 -642.939176 14.856545 BFGS: 201 23:29:57 -645.330201 14.950126 BFGS: 202 23:29:57 -647.761100 15.044587 BFGS: 203 23:30:00 -650.232697 15.139927 BFGS: 204 23:30:01 -652.745833 15.236146 BFGS: 205 23:30:03 -655.301363 15.333240 BFGS: 206 23:30:04 -657.900155 15.431203 BFGS: 207 23:30:07 -660.543093 15.530028 BFGS: 208 23:30:09 -663.231072 15.629704 BFGS: 209 23:30:10 -665.964996 15.730218 BFGS: 210 23:30:11 -668.746558 15.841207 BFGS: 211 23:30:13 -671.576578 15.943397 BFGS: 212 23:30:15 -674.455315 16.046363 BFGS: 213 23:30:22 -677.383695 16.150077 BFGS: 214 23:30:27 -680.362646 16.254504 BFGS: 215 23:30:32 -683.393085 16.359606 BFGS: 216 23:30:35 -686.475924 16.465336 BFGS: 217 23:30:38 -689.612055 16.571643 BFGS: 218 23:30:40 -692.802349 16.678467 BFGS: 219 23:30:42 -696.047649 16.785739 BFGS: 220 23:30:43 -699.348759 16.893383 BFGS: 221 23:30:44 -702.706436 17.001311 BFGS: 222 23:30:44 -706.121382 17.109425 BFGS: 223 23:30:45 -709.594227 17.217614 BFGS: 224 23:30:47 -713.125517 17.325754 BFGS: 225 23:30:51 -716.715702 17.433706 BFGS: 226 23:30:54 -720.366754 17.553765 BFGS: 227 23:30:56 -724.078661 17.660972 BFGS: 228 23:30:59 -727.850068 17.767469 BFGS: 229 23:31:01 -731.680829 17.873041 BFGS: 230 23:31:05 -735.570585 17.977451 BFGS: 231 23:31:06 -739.518738 18.080433 BFGS: 232 23:31:07 -743.524413 18.181695 BFGS: 233 23:31:08 -747.587687 18.300581 BFGS: 234 23:31:09 -751.707504 18.397520 BFGS: 235 23:31:09 -755.880194 18.491672 BFGS: 236 23:31:09 -760.103374 18.582608 BFGS: 237 23:31:10 -764.374166 18.669859 BFGS: 238 23:31:11 -768.689146 18.752912 BFGS: 239 23:31:12 -773.046081 18.843802 BFGS: 240 23:31:12 -777.440066 18.916862 BFGS: 241 23:31:15 -781.864150 18.983908 BFGS: 242 23:31:17 -786.312151 19.044235 BFGS: 243 23:31:18 -790.777057 19.097088 BFGS: 244 23:31:19 -795.251124 19.145662 BFGS: 245 23:31:20 -799.727138 19.181152 BFGS: 246 23:31:21 -804.193934 19.206596 BFGS: 247 23:31:23 -808.641471 19.221027 BFGS: 248 23:31:24 -813.058724 19.223421 BFGS: 249 23:31:25 -817.434361 19.228776 BFGS: 250 23:31:26 -821.757028 19.216557 BFGS: 251 23:31:27 -826.011176 19.176291 BFGS: 252 23:31:28 -830.180473 19.119333 BFGS: 253 23:31:29 -834.248621 19.044407 BFGS: 254 23:31:31 -838.198346 18.950221 BFGS: 255 23:31:32 -842.011509 18.835482 BFGS: 256 23:31:33 -845.669280 18.698925 BFGS: 257 23:31:35 -849.152391 18.539357 BFGS: 258 23:31:37 -852.441501 18.355701 BFGS: 259 23:31:38 -855.517698 18.147065 BFGS: 260 23:31:39 -858.363180 17.912835 BFGS: 261 23:31:42 -860.963538 17.669059 BFGS: 262 23:31:44 -863.306054 17.383631 BFGS: 263 23:31:46 -865.382156 17.073831 BFGS: 264 23:31:47 -867.191584 16.741814 BFGS: 265 23:31:47 -868.744249 16.391157 BFGS: 266 23:31:48 -870.063891 16.027291 BFGS: 267 23:31:49 -871.191925 15.657905 BFGS: 268 23:31:51 -872.189389 15.292941 BFGS: 269 23:31:51 -873.132322 14.943453 BFGS: 270 23:31:53 -874.096707 15.120532 BFGS: 271 23:31:56 -875.140025 16.502194 BFGS: 272 23:31:59 -876.293489 17.750311 BFGS: 273 23:32:00 -877.566776 18.873050 BFGS: 274 23:32:01 -878.956718 19.884288 BFGS: 275 23:32:03 -880.454173 20.799030 BFGS: 276 23:32:07 -882.048050 21.631229 BFGS: 277 23:32:12 -883.727320 22.393026 BFGS: 278 23:32:19 -885.481861 23.094670 BFGS: 279 23:32:20 -887.302729 23.744694 BFGS: 280 23:32:20 -889.182166 24.350173 BFGS: 281 23:32:23 -891.113498 24.916977 BFGS: 282 23:32:24 -893.090996 25.449991 BFGS: 283 23:32:24 -895.109743 25.953297 BFGS: 284 23:32:26 -897.165508 26.430322 BFGS: 285 23:32:27 -899.255703 26.886752 BFGS: 286 23:32:28 -901.374787 27.320929 BFGS: 287 23:32:29 -903.520800 27.736592 BFGS: 288 23:32:29 -905.691442 28.135455 BFGS: 289 23:32:30 -907.884693 28.518995 BFGS: 290 23:32:31 -910.098769 28.888486 BFGS: 291 23:32:36 -912.332091 29.245030 BFGS: 292 23:32:37 -914.583255 29.589583 BFGS: 293 23:32:38 -916.851012 29.922974 BFGS: 294 23:32:39 -919.134242 30.245923 BFGS: 295 23:32:40 -921.431945 30.559057 BFGS: 296 23:32:41 -923.743214 30.862923 BFGS: 297 23:32:43 -926.067235 31.157993 BFGS: 298 23:32:45 -928.403264 31.444680 BFGS: 299 23:32:46 -930.750624 31.723345 BFGS: 300 23:32:49 -933.108696 31.994299 BFGS: 301 23:32:49 -935.476906 32.257813 BFGS: 302 23:32:50 -937.854725 32.514122 BFGS: 303 23:32:51 -940.242784 32.764168 BFGS: 304 23:32:52 -942.638830 33.007156 BFGS: 305 23:32:54 -945.042990 33.243534 BFGS: 306 23:32:56 -947.454853 33.473426 BFGS: 307 23:32:58 -949.874031 33.696938 BFGS: 308 23:33:02 -952.300148 33.914160 BFGS: 309 23:33:04 -954.732842 34.125166 BFGS: 310 23:33:05 -957.171761 34.330017 BFGS: 311 23:33:06 -959.616563 34.528761 BFGS: 312 23:33:07 -962.066910 34.721436 BFGS: 313 23:33:08 -964.522472 34.908070 BFGS: 314 23:33:13 -966.984393 35.088681 BFGS: 315 23:33:16 -969.450714 35.264396 BFGS: 316 23:33:18 -971.922270 35.432799 BFGS: 317 23:33:20 -974.397438 35.597272 BFGS: 318 23:33:29 -976.876150 35.755762 BFGS: 319 23:33:41 -979.358085 35.908248 BFGS: 320 23:33:44 -981.842921 36.054705 BFGS: 321 23:33:45 -984.330332 36.195101 BFGS: 322 23:33:49 -986.819990 36.329398 BFGS: 323 23:33:49 -989.311564 36.457555 BFGS: 324 23:33:51 -991.804718 36.579524 BFGS: 325 23:33:54 -994.299113 36.695250 BFGS: 326 23:33:56 -996.794403 36.804677 BFGS: 327 23:33:58 -999.290239 36.907742 BFGS: 328 23:33:59 -1001.786266 37.004376 BFGS: 329 23:34:00 -1004.282122 37.094508 BFGS: 330 23:34:02 -1006.777440 37.178060 BFGS: 331 23:34:04 -1009.276472 37.249064 BFGS: 332 23:34:07 -1011.772430 37.321503 BFGS: 333 23:34:10 -1014.266483 37.387524 BFGS: 334 23:34:12 -1016.758552 37.446583 BFGS: 335 23:34:15 -1019.248234 37.498577 BFGS: 336 23:34:20 -1021.735120 37.543400 BFGS: 337 23:34:21 -1024.218790 37.580939 BFGS: 338 23:34:25 -1026.698816 37.611078 BFGS: 339 23:34:27 -1029.174763 37.633694 BFGS: 340 23:34:30 -1031.646184 37.648657 BFGS: 341 23:34:34 -1034.112625 37.655834 BFGS: 342 23:34:35 -1036.573620 37.655082 BFGS: 343 23:34:37 -1039.029958 37.646229 BFGS: 344 23:34:41 -1041.479329 37.630009 BFGS: 345 23:34:43 -1043.921830 37.605393 BFGS: 346 23:34:44 -1046.356954 37.572214 BFGS: 347 23:34:45 -1048.784181 37.530298 BFGS: 348 23:34:47 -1051.202982 37.479464 BFGS: 349 23:34:48 -1053.612813 37.419520 BFGS: 350 23:34:48 -1056.013118 37.350270 BFGS: 351 23:34:49 -1058.403329 37.271507 BFGS: 352 23:34:49 -1060.782863 37.183016 BFGS: 353 23:34:50 -1063.151124 37.084570 BFGS: 354 23:34:50 -1065.507501 36.975936 BFGS: 355 23:34:52 -1067.851367 36.856867 BFGS: 356 23:34:53 -1070.182082 36.727108 BFGS: 357 23:34:54 -1072.498988 36.586388 BFGS: 358 23:34:55 -1074.801409 36.434429 BFGS: 359 23:34:55 -1077.088655 36.270936 BFGS: 360 23:34:55 -1079.360016 36.095602 BFGS: 361 23:34:56 -1081.614762 35.908103 BFGS: 362 23:34:57 -1083.852146 35.708103 BFGS: 363 23:34:59 -1086.071400 35.495246 BFGS: 364 23:35:01 -1088.271734 35.269158 BFGS: 365 23:35:02 -1090.452337 35.029449 BFGS: 366 23:35:03 -1092.612375 34.775703 BFGS: 367 23:35:04 -1094.750989 34.507487 BFGS: 368 23:35:12 -1096.867295 34.224339 BFGS: 369 23:35:15 -1098.960385 33.925774 BFGS: 370 23:35:15 -1101.029322 33.611277 BFGS: 371 23:35:16 -1103.073140 33.280301 BFGS: 372 23:35:18 -1105.090843 32.932267 BFGS: 373 23:35:20 -1107.081403 32.566557 BFGS: 374 23:35:20 -1109.046806 32.175255 BFGS: 375 23:35:23 -1110.980298 31.774680 BFGS: 376 23:35:25 -1112.883438 31.354323 BFGS: 377 23:35:26 -1114.755053 30.913373 BFGS: 378 23:35:27 -1116.593932 30.450955 BFGS: 379 23:35:34 -1118.398818 29.966124 BFGS: 380 23:35:38 -1120.168410 29.457848 BFGS: 381 23:35:41 -1121.902722 28.925005 BFGS: 382 23:35:44 -1123.597883 28.367508 BFGS: 383 23:35:45 -1125.253564 27.782875 BFGS: 384 23:35:46 -1126.868944 27.162817 BFGS: 385 23:35:47 -1128.441016 26.521234 BFGS: 386 23:35:48 -1129.968897 25.847507 BFGS: 387 23:35:49 -1131.450863 25.139510 BFGS: 388 23:35:50 -1132.885114 24.394807 BFGS: 389 23:35:51 -1134.269767 23.610585 BFGS: 390 23:35:53 -1135.602850 22.783550 BFGS: 391 23:35:54 -1136.882301 21.909791 BFGS: 392 23:35:54 -1138.105968 20.984585 BFGS: 393 23:35:55 -1139.271606 20.002113 BFGS: 394 23:35:56 -1140.376896 18.955028 BFGS: 395 23:36:00 -1141.419470 17.833778 BFGS: 396 23:36:02 -1142.396986 16.625463 BFGS: 397 23:36:04 -1143.307867 15.309460 BFGS: 398 23:36:05 -1144.148584 13.866742 BFGS: 399 23:36:06 -1144.920004 12.246252 BFGS: 400 23:36:11 -1145.627247 10.353152 BFGS: 401 23:36:13 -1146.278958 8.003251 BFGS: 402 23:36:20 -1146.903221 4.742262 BFGS: 403 23:36:22 -1147.398402 4.001970 BFGS: 404 23:36:23 -1148.114287 3.317138 BFGS: 405 23:36:25 -1148.592123 2.707604 BFGS: 406 23:36:26 -1148.958689 2.137449 BFGS: 407 23:36:26 -1149.238218 1.591706 BFGS: 408 23:36:27 -1149.439801 1.078657 BFGS: 409 23:36:29 -1149.564320 0.566612 BFGS: 410 23:36:29 -1149.613410 0.079293 BFGS: 411 23:36:30 -1149.614441 0.036415 BFGS: 412 23:36:31 -1149.614474 0.016256 BFGS: 413 23:36:32 -1149.614483 0.000381 BFGS: 414 23:36:33 -1149.614483 0.000028 BFGS: 415 23:36:34 -1149.614483 0.000000 BFGS: 416 23:36:37 -1149.614483 0.000000 Minimization converged after 416 steps. Maximum force component: 6.129128478846e-09 eV/Angstrom Maximum stress component: 1.3876794223404333e-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, 5.800327691982914e-32, -1.5041902478634092e-32], [2.5999617591785046e-32, 7.462744765455349, 2.195036763889467e-18], [1.5520165119475927e-32, 2.1950367638894613e-18, 7.462744765455349]]) forces = [[-6.67200994e-29 -6.12912848e-09 6.12912848e-09] [-1.96235586e-29 6.12912848e-09 6.12912848e-09] [ 8.63436580e-29 -6.12912848e-09 -6.12912848e-09] [ 3.13976938e-29 6.12912848e-09 -6.12912848e-09] [ 6.12912848e-09 -1.86557208e-27 -6.12912848e-09] [ 6.12912848e-09 2.03825940e-27 6.12912848e-09] [-6.12912848e-09 -1.72428246e-27 -6.12912848e-09] [-6.12912848e-09 1.76352958e-27 6.12912848e-09] [-6.12912848e-09 6.12912848e-09 1.76352958e-27] [ 6.12912848e-09 6.12912848e-09 1.91266862e-27] [-6.12912848e-09 -6.12912848e-09 -1.72428246e-27] [ 6.12912848e-09 -6.12912848e-09 -1.83417439e-27] [-6.12912848e-09 -1.87145915e-27 -6.12912848e-09] [ 6.12912848e-09 -1.88225211e-27 -6.12912848e-09] [-6.12912848e-09 1.78707785e-27 6.12912848e-09] [ 6.12912848e-09 1.78707785e-27 6.12912848e-09] [-1.35402555e-28 6.12912848e-09 6.12912848e-09] [-3.53224055e-29 6.12912848e-09 -6.12912848e-09] [-2.74729821e-29 -6.12912848e-09 6.12912848e-09] [-1.56988469e-29 -6.12912848e-09 -6.12912848e-09] [ 6.12912848e-09 -6.12912848e-09 -1.79885198e-27] [ 6.12912848e-09 6.12912848e-09 1.78707785e-27] [-6.12912848e-09 -6.12912848e-09 -1.75764251e-27] [-6.12912848e-09 6.12912848e-09 1.72820717e-27] [ 5.05306635e-29 6.12912848e-09 -6.12912848e-09] [ 2.35482704e-29 -6.12912848e-09 -6.12912848e-09] [-9.41930815e-29 6.12912848e-09 6.12912848e-09] [-6.27953876e-29 -6.12912848e-09 6.12912848e-09] [-6.12912848e-09 1.82240025e-27 6.12912848e-09] [-6.12912848e-09 -1.75788780e-27 -6.12912848e-09] [ 6.12912848e-09 1.86557208e-27 6.12912848e-09] [ 6.12912848e-09 -1.70858361e-27 -6.12912848e-09] [ 6.12912848e-09 -6.12912848e-09 -1.81847554e-27] [-6.12912848e-09 -6.12912848e-09 -1.69288477e-27] [ 6.12912848e-09 6.12912848e-09 1.80277669e-27] [-6.12912848e-09 6.12912848e-09 1.73311306e-27] [-6.27953876e-29 6.12912848e-09 -6.12912848e-09] [-1.56988469e-29 -6.12912848e-09 -6.12912848e-09] [-6.86824552e-30 6.12912848e-09 6.12912848e-09] [-4.70965407e-29 -6.12912848e-09 6.12912848e-09] [-6.12912848e-09 1.85772266e-27 6.12912848e-09] [-6.12912848e-09 -1.80277669e-27 -6.12912848e-09] [ 6.12912848e-09 1.81062612e-27 6.12912848e-09] [ 6.12912848e-09 -1.88421446e-27 -6.12912848e-09] [ 6.12912848e-09 -6.12912848e-09 -1.90481920e-27] [-6.12912848e-09 -6.12912848e-09 -1.82043790e-27] [ 6.12912848e-09 6.12912848e-09 1.83417439e-27] [-6.12912848e-09 6.12912848e-09 1.83417439e-27] [-3.13976938e-29 -2.74729821e-29 -9.81177932e-30] [ 1.17741352e-28 8.34001242e-30 2.45306981e-48] [ 2.74729821e-29 -1.83970862e-31 2.94353380e-30] [-7.84942345e-30 -1.56988469e-29 -3.92471173e-30] [-7.84942345e-30 -2.35482704e-29 -2.67370986e-29] [-1.96235586e-30 2.19783857e-28 3.92471173e-30] [-9.81177932e-30 4.61754317e-48 1.56988469e-29] [-3.82659393e-29 3.92471173e-30 2.03594421e-29] [-2.74729821e-29 -4.61754317e-48 -1.56988469e-29] [ 9.01457225e-30 -6.86824552e-30 1.72687316e-28] [-5.88706759e-30 7.84942345e-30 -1.56988469e-29] [-2.15859145e-29 -5.88706759e-30 -1.73157869e-48] [ 7.60412897e-30 -1.88386163e-28 -1.17741352e-29] [-9.81177932e-30 -9.81177932e-29 1.22647241e-29] [ 5.88706759e-30 -1.25590775e-28 1.56988469e-29] [-3.92471173e-30 6.27953876e-29 -1.17741352e-29] [ 1.17741352e-28 3.92471173e-30 3.53224055e-29] [ 1.72687316e-28 1.96235586e-29 6.13236207e-30] [ 6.27953876e-29 -3.92471173e-30 -1.17741352e-29] [-7.84942345e-29 -1.17741352e-29 7.84942345e-30] [-1.79149038e-61 2.35482704e-29 -1.25590775e-28] [ 1.56988469e-29 3.53224055e-29 7.84942345e-29] [ 2.94353380e-30 3.72847614e-29 -1.90348519e-28] [-7.84942345e-30 -2.87301163e-29 -4.70965407e-29]] stress = [-1.38767942e-10 -1.38767942e-10 -1.38767942e-10 -2.59462507e-28 2.36076091e-32 4.74917249e-50] energy per atom = -15.966867822493855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0