element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 23:25:17 -590.360030 21.267307 BFGS: 1 23:25:17 -607.720844 18.622088 BFGS: 2 23:25:18 -614.078821 18.447932 BFGS: 3 23:25:19 -618.093865 18.349760 BFGS: 4 23:25:21 -621.233240 18.256553 BFGS: 5 23:25:22 -623.930112 18.186870 BFGS: 6 23:25:22 -626.353112 18.114603 BFGS: 7 23:25:23 -628.598529 18.052463 BFGS: 8 23:25:24 -630.710037 17.989409 BFGS: 9 23:25:24 -632.715612 17.931412 BFGS: 10 23:25:25 -634.637813 17.873596 BFGS: 11 23:25:26 -636.501244 17.817419 BFGS: 12 23:25:26 -638.302946 17.761927 BFGS: 13 23:25:27 -640.055461 17.707704 BFGS: 14 23:25:28 -641.764049 17.654365 BFGS: 15 23:25:28 -643.438177 17.601056 BFGS: 16 23:25:29 -645.084789 17.547974 BFGS: 17 23:25:30 -646.694463 17.495717 BFGS: 18 23:25:31 -648.281567 17.443336 BFGS: 19 23:25:32 -649.823925 17.392477 BFGS: 20 23:25:33 -651.360239 17.340578 BFGS: 21 23:25:34 -652.868677 17.289483 BFGS: 22 23:25:34 -654.356620 17.237867 BFGS: 23 23:25:35 -655.826162 17.186514 BFGS: 24 23:25:36 -657.279139 17.135200 BFGS: 25 23:25:36 -658.706873 17.084305 BFGS: 26 23:25:37 -660.115258 17.033240 BFGS: 27 23:25:38 -661.513645 16.982176 BFGS: 28 23:25:40 -662.899029 16.931127 BFGS: 29 23:25:40 -664.268870 16.880149 BFGS: 30 23:25:41 -665.619982 16.829245 BFGS: 31 23:25:41 -666.961802 16.778300 BFGS: 32 23:25:42 -668.289103 16.727400 BFGS: 33 23:25:43 -669.599994 16.676996 BFGS: 34 23:25:43 -670.896967 16.626352 BFGS: 35 23:25:43 -672.182926 16.575740 BFGS: 36 23:25:43 -673.461185 16.524856 BFGS: 37 23:25:43 -674.715540 16.475138 BFGS: 38 23:25:43 -675.962214 16.424658 BFGS: 39 23:25:43 -677.180409 16.374206 BFGS: 40 23:25:43 -678.400435 16.323753 BFGS: 41 23:25:44 -679.620014 16.273103 BFGS: 42 23:25:45 -680.835160 16.222175 BFGS: 43 23:25:46 -682.025987 16.172433 BFGS: 44 23:25:47 -683.217653 16.121515 BFGS: 45 23:25:47 -684.395379 16.071059 BFGS: 46 23:25:48 -685.565194 16.020540 BFGS: 47 23:25:49 -686.735712 15.969495 BFGS: 48 23:25:50 -687.897239 15.918495 BFGS: 49 23:25:50 -689.041720 15.867990 BFGS: 50 23:25:51 -690.172127 15.817837 BFGS: 51 23:25:51 -691.309262 15.766812 BFGS: 52 23:25:52 -692.433678 15.716141 BFGS: 53 23:25:53 -693.556080 15.665091 BFGS: 54 23:25:54 -694.666748 15.614496 BFGS: 55 23:25:54 -695.774634 15.563446 BFGS: 56 23:25:55 -696.874994 15.512396 BFGS: 57 23:25:56 -697.964331 15.461556 BFGS: 58 23:25:57 -699.051279 15.410506 BFGS: 59 23:25:58 -700.122871 15.360064 BFGS: 60 23:25:59 -701.196196 15.309022 BFGS: 61 23:26:00 -702.263465 15.257983 BFGS: 62 23:26:01 -703.324362 15.206947 BFGS: 63 23:26:02 -704.374300 15.155973 BFGS: 64 23:26:03 -705.423009 15.104970 BFGS: 65 23:26:03 -706.457202 15.054571 BFGS: 66 23:26:04 -707.493857 15.003581 BFGS: 67 23:26:05 -708.524582 14.952600 BFGS: 68 23:26:06 -709.549006 14.901652 BFGS: 69 23:26:07 -710.565987 14.851007 BFGS: 70 23:26:07 -711.570946 14.800724 BFGS: 71 23:26:08 -712.573644 14.750193 BFGS: 72 23:26:09 -713.576130 14.699321 BFGS: 73 23:26:10 -714.569128 14.648728 BFGS: 74 23:26:11 -715.556877 14.597905 BFGS: 75 23:26:12 -716.540597 14.547312 BFGS: 76 23:26:13 -717.518403 14.496731 BFGS: 77 23:26:14 -718.494665 14.445997 BFGS: 78 23:26:15 -719.466376 14.395301 BFGS: 79 23:26:16 -720.432964 14.344636 BFGS: 80 23:26:17 -721.384761 14.294621 BFGS: 81 23:26:17 -722.341741 14.244027 BFGS: 82 23:26:18 -723.285131 14.193952 BFGS: 83 23:26:19 -724.221574 14.143841 BFGS: 84 23:26:20 -725.150311 14.093776 BFGS: 85 23:26:22 -726.082951 14.043751 BFGS: 86 23:26:22 -727.016716 13.993372 BFGS: 87 23:26:23 -727.945797 13.943037 BFGS: 88 23:26:23 -728.870255 13.892759 BFGS: 89 23:26:24 -729.784836 13.842784 BFGS: 90 23:26:24 -730.689328 13.793439 BFGS: 91 23:26:25 -731.600684 13.743298 BFGS: 92 23:26:25 -732.503292 13.693310 BFGS: 93 23:26:25 -733.405657 13.643303 BFGS: 94 23:26:26 -734.304441 13.593351 BFGS: 95 23:26:26 -735.194089 13.543488 BFGS: 96 23:26:27 -736.083995 13.493649 BFGS: 97 23:26:27 -736.962658 13.444177 BFGS: 98 23:26:28 -737.844629 13.394467 BFGS: 99 23:26:29 -738.712687 13.345323 BFGS: 100 23:26:30 -739.585829 13.295750 BFGS: 101 23:26:31 -740.451081 13.246475 BFGS: 102 23:26:31 -741.311283 13.197376 BFGS: 103 23:26:32 -742.173158 13.148015 BFGS: 104 23:26:32 -743.016567 13.099103 BFGS: 105 23:26:33 -743.866421 13.050422 BFGS: 106 23:26:34 -744.716089 13.001278 BFGS: 107 23:26:35 -745.562123 12.952218 BFGS: 108 23:26:35 -746.404855 12.903190 BFGS: 109 23:26:36 -747.234355 12.854293 BFGS: 110 23:26:37 -748.064982 12.805852 BFGS: 111 23:26:38 -748.896137 12.757066 BFGS: 112 23:26:39 -749.723591 12.708405 BFGS: 113 23:26:40 -750.547014 12.659823 BFGS: 114 23:26:41 -751.364071 12.611600 BFGS: 115 23:26:42 -752.180908 12.563187 BFGS: 116 23:26:43 -752.993031 12.514864 BFGS: 117 23:26:44 -753.796648 12.467085 BFGS: 118 23:26:45 -754.601709 12.418937 BFGS: 119 23:26:45 -755.403623 12.370876 BFGS: 120 23:26:46 -756.201925 12.322909 BFGS: 121 23:26:47 -756.996644 12.275035 BFGS: 122 23:26:48 -757.777795 12.227803 BFGS: 123 23:26:49 -758.556412 12.180765 BFGS: 124 23:26:50 -759.340520 12.133174 BFGS: 125 23:26:51 -760.121505 12.085665 BFGS: 126 23:26:51 -760.899096 12.038263 BFGS: 127 23:26:52 -761.667070 11.991301 BFGS: 128 23:26:53 -762.431569 11.944168 BFGS: 129 23:26:54 -763.194673 11.897288 BFGS: 130 23:26:55 -763.957960 11.850288 BFGS: 131 23:26:55 -764.714151 11.803840 BFGS: 132 23:26:56 -765.470808 11.757032 BFGS: 133 23:26:58 -766.220138 11.710495 BFGS: 134 23:26:59 -766.970687 11.663889 BFGS: 135 23:27:00 -767.717404 11.617395 BFGS: 136 23:27:00 -768.461085 11.571007 BFGS: 137 23:27:01 -769.201473 11.524725 BFGS: 138 23:27:03 -769.934189 11.478639 BFGS: 139 23:27:04 -770.660059 11.432917 BFGS: 140 23:27:05 -771.381175 11.387127 BFGS: 141 23:27:06 -772.108563 11.341275 BFGS: 142 23:27:07 -772.828379 11.295599 BFGS: 143 23:27:08 -773.543999 11.250494 BFGS: 144 23:27:09 -774.262163 11.204944 BFGS: 145 23:27:09 -774.972734 11.159903 BFGS: 146 23:27:10 -775.683982 11.114602 BFGS: 147 23:27:11 -776.381547 11.069687 BFGS: 148 23:27:11 -777.082489 11.024836 BFGS: 149 23:27:12 -777.784760 10.979880 BFGS: 150 23:27:13 -778.478643 10.935116 BFGS: 151 23:27:13 -779.174206 10.890395 BFGS: 152 23:27:14 -779.858536 10.846121 BFGS: 153 23:27:14 -780.531853 10.802662 BFGS: 154 23:27:15 -781.216124 10.758209 BFGS: 155 23:27:15 -781.900104 10.714022 BFGS: 156 23:27:16 -782.576416 10.670176 BFGS: 157 23:27:17 -783.248609 10.626455 BFGS: 158 23:27:17 -783.924040 10.582532 BFGS: 159 23:27:18 -784.587054 10.539649 BFGS: 160 23:27:19 -785.251400 10.496307 BFGS: 161 23:27:20 -785.917377 10.452743 BFGS: 162 23:27:21 -786.580380 10.409298 BFGS: 163 23:27:22 -787.240315 10.365983 BFGS: 164 23:27:23 -787.896997 10.322786 BFGS: 165 23:27:23 -788.546467 10.280143 BFGS: 166 23:27:24 -789.197792 10.237180 BFGS: 167 23:27:25 -789.845694 10.194348 BFGS: 168 23:27:26 -790.491061 10.151635 BFGS: 169 23:27:27 -791.133192 10.109048 BFGS: 170 23:27:28 -791.772902 10.066575 BFGS: 171 23:27:29 -792.409331 10.024234 BFGS: 172 23:27:30 -793.042823 9.982019 BFGS: 173 23:27:31 -793.662847 9.940551 BFGS: 174 23:27:33 -794.286558 9.898588 BFGS: 175 23:27:33 -794.904565 9.857161 BFGS: 176 23:27:34 -795.521529 9.815817 BFGS: 177 23:27:35 -796.138425 9.774399 BFGS: 178 23:27:36 -796.746703 9.733089 BFGS: 179 23:27:36 -797.360555 9.691728 BFGS: 180 23:27:37 -797.963246 9.651167 BFGS: 181 23:27:37 -798.571620 9.610056 BFGS: 182 23:27:37 -799.177692 9.569085 BFGS: 183 23:27:38 -799.780569 9.528234 BFGS: 184 23:27:38 -800.380776 9.487514 BFGS: 185 23:27:38 -800.969750 9.447417 BFGS: 186 23:27:39 -801.564190 9.406954 BFGS: 187 23:27:40 -802.156431 9.366615 BFGS: 188 23:27:41 -802.745698 9.326400 BFGS: 189 23:27:42 -803.328031 9.286782 BFGS: 190 23:27:42 -803.911617 9.246823 BFGS: 191 23:27:43 -804.484096 9.207840 BFGS: 192 23:27:44 -805.062898 9.168133 BFGS: 193 23:27:45 -805.638765 9.128554 BFGS: 194 23:27:46 -806.211950 9.089101 BFGS: 195 23:27:47 -806.782334 9.049779 BFGS: 196 23:27:48 -807.350159 9.010585 BFGS: 197 23:27:49 -807.908654 8.971626 BFGS: 198 23:27:50 -808.471190 8.932693 BFGS: 199 23:27:51 -809.031043 8.893887 BFGS: 200 23:27:52 -809.588806 8.855202 BFGS: 201 23:27:53 -810.143533 8.816651 BFGS: 202 23:27:54 -810.696047 8.778227 BFGS: 203 23:27:55 -811.241256 8.740140 BFGS: 204 23:27:55 -811.766337 8.703295 BFGS: 205 23:27:56 -812.305582 8.665597 BFGS: 206 23:27:57 -812.847621 8.627683 BFGS: 207 23:27:57 -813.381642 8.590348 BFGS: 208 23:27:58 -813.918741 8.552691 BFGS: 209 23:27:59 -814.453337 8.515153 BFGS: 210 23:28:00 -814.982396 8.477897 BFGS: 211 23:28:01 -815.512130 8.440644 BFGS: 212 23:28:02 -816.039079 8.403498 BFGS: 213 23:28:03 -816.563791 8.366486 BFGS: 214 23:28:04 -817.082961 8.329604 BFGS: 215 23:28:05 -817.602501 8.292839 BFGS: 216 23:28:07 -818.119934 8.256205 BFGS: 217 23:28:08 -818.634560 8.219723 BFGS: 218 23:28:08 -819.146912 8.183346 BFGS: 219 23:28:10 -819.656835 8.147106 BFGS: 220 23:28:10 -820.164014 8.110996 BFGS: 221 23:28:11 -820.664886 8.075412 BFGS: 222 23:28:12 -821.157587 8.040262 BFGS: 223 23:28:12 -821.657624 8.004534 BFGS: 224 23:28:13 -822.155601 7.968928 BFGS: 225 23:28:14 -822.646679 7.933816 BFGS: 226 23:28:15 -823.110534 7.899057 BFGS: 227 23:28:16 -823.586064 7.864572 BFGS: 228 23:28:17 -824.070369 7.829493 BFGS: 229 23:28:18 -824.556558 7.794518 BFGS: 230 23:28:18 -825.039946 7.759714 BFGS: 231 23:28:19 -825.521614 7.724941 BFGS: 232 23:28:19 -826.000858 7.690367 BFGS: 233 23:28:20 -826.477874 7.655855 BFGS: 234 23:28:21 -826.943821 7.621667 BFGS: 235 23:28:22 -827.410512 7.587931 BFGS: 236 23:28:23 -827.880381 7.553847 BFGS: 237 23:28:24 -828.348269 7.519882 BFGS: 238 23:28:24 -828.813482 7.486070 BFGS: 239 23:28:25 -829.276889 7.452336 BFGS: 240 23:28:25 -829.733162 7.418829 BFGS: 241 23:28:26 -830.192199 7.385370 BFGS: 242 23:28:27 -830.643097 7.352447 BFGS: 243 23:28:27 -831.091724 7.319241 BFGS: 244 23:28:28 -831.544027 7.286162 BFGS: 245 23:28:29 -831.991078 7.253464 BFGS: 246 23:28:30 -832.432922 7.220726 BFGS: 247 23:28:30 -832.878331 7.188015 BFGS: 248 23:28:31 -833.311936 7.155540 BFGS: 249 23:28:32 -833.750373 7.123084 BFGS: 250 23:28:32 -834.189465 7.090739 BFGS: 251 23:28:33 -834.621732 7.058936 BFGS: 252 23:28:34 -835.056236 7.026848 BFGS: 253 23:28:35 -835.488777 6.994880 BFGS: 254 23:28:36 -835.914925 6.963070 BFGS: 255 23:28:37 -836.343208 6.931348 BFGS: 256 23:28:39 -836.755109 6.900591 BFGS: 257 23:28:39 -837.179071 6.869109 BFGS: 258 23:28:40 -837.601421 6.837755 BFGS: 259 23:28:41 -838.021083 6.806506 BFGS: 260 23:28:42 -838.438864 6.775413 BFGS: 261 23:28:44 -838.854725 6.744404 BFGS: 262 23:28:45 -839.268081 6.713558 BFGS: 263 23:28:45 -839.679617 6.682809 BFGS: 264 23:28:46 -840.089055 6.652185 BFGS: 265 23:28:47 -840.496675 6.621680 BFGS: 266 23:28:48 -840.902302 6.591298 BFGS: 267 23:28:48 -841.305568 6.561028 BFGS: 268 23:28:49 -841.702514 6.530914 BFGS: 269 23:28:50 -842.101716 6.500893 BFGS: 270 23:28:51 -842.493601 6.471487 BFGS: 271 23:28:52 -842.883801 6.442096 BFGS: 272 23:28:53 -843.272725 6.412610 BFGS: 273 23:28:53 -843.655264 6.383778 BFGS: 274 23:28:54 -844.044666 6.354364 BFGS: 275 23:28:54 -844.432203 6.325045 BFGS: 276 23:28:55 -844.817910 6.295846 BFGS: 277 23:28:56 -845.191515 6.267116 BFGS: 278 23:28:56 -845.573320 6.238106 BFGS: 279 23:28:57 -845.953286 6.209258 BFGS: 280 23:28:58 -846.326368 6.180853 BFGS: 281 23:29:00 -846.702482 6.152237 BFGS: 282 23:29:01 -847.076397 6.123746 BFGS: 283 23:29:02 -847.448568 6.095367 BFGS: 284 23:29:03 -847.819001 6.067100 BFGS: 285 23:29:04 -848.187170 6.038951 BFGS: 286 23:29:05 -848.553447 6.010923 BFGS: 287 23:29:06 -848.912504 5.983268 BFGS: 288 23:29:07 -849.269841 5.955651 BFGS: 289 23:29:07 -849.631047 5.927960 BFGS: 290 23:29:08 -849.989821 5.900388 BFGS: 291 23:29:09 -850.341381 5.873190 BFGS: 292 23:29:10 -850.697041 5.845844 BFGS: 293 23:29:11 -851.050534 5.818608 BFGS: 294 23:29:12 -851.398054 5.791490 BFGS: 295 23:29:13 -851.742611 5.764886 BFGS: 296 23:29:14 -852.086170 5.738333 BFGS: 297 23:29:15 -852.432584 5.711549 BFGS: 298 23:29:16 -852.772793 5.685138 BFGS: 299 23:29:17 -853.115690 5.658574 BFGS: 300 23:29:17 -853.456703 5.632129 BFGS: 301 23:29:18 -853.796055 5.605781 BFGS: 302 23:29:19 -854.133991 5.579546 BFGS: 303 23:29:20 -854.469582 5.553427 BFGS: 304 23:29:20 -854.799308 5.527722 BFGS: 305 23:29:21 -855.131790 5.501818 BFGS: 306 23:29:22 -855.459786 5.476270 BFGS: 307 23:29:23 -855.774614 5.450941 BFGS: 308 23:29:23 -856.101713 5.425371 BFGS: 309 23:29:24 -856.427180 5.399902 BFGS: 310 23:29:25 -856.751315 5.374540 BFGS: 311 23:29:26 -857.073664 5.349289 BFGS: 312 23:29:27 -857.394022 5.324151 BFGS: 313 23:29:28 -857.712979 5.299112 BFGS: 314 23:29:28 -858.024407 5.274269 BFGS: 315 23:29:29 -858.331113 5.249740 BFGS: 316 23:29:30 -858.639731 5.225484 BFGS: 317 23:29:31 -858.949312 5.201017 BFGS: 318 23:29:33 -859.254762 5.176839 BFGS: 319 23:29:34 -859.563482 5.152438 BFGS: 320 23:29:35 -859.871414 5.128136 BFGS: 321 23:29:36 -860.166258 5.104029 BFGS: 322 23:29:37 -860.470364 5.079943 BFGS: 323 23:29:39 -860.766024 5.056264 BFGS: 324 23:29:40 -861.062887 5.032802 BFGS: 325 23:29:41 -861.362444 5.009024 BFGS: 326 23:29:42 -861.660460 4.985348 BFGS: 327 23:29:43 -861.956677 4.961777 BFGS: 328 23:29:43 -862.251595 4.938302 BFGS: 329 23:29:44 -862.545107 4.914933 BFGS: 330 23:29:44 -862.836847 4.891669 BFGS: 331 23:29:45 -863.127366 4.868503 BFGS: 332 23:29:46 -863.415999 4.845441 BFGS: 333 23:29:47 -863.697419 4.822676 BFGS: 334 23:29:48 -863.983442 4.799802 BFGS: 335 23:29:49 -864.267584 4.777042 BFGS: 336 23:29:50 -864.550556 4.754384 BFGS: 337 23:29:51 -864.827201 4.731932 BFGS: 338 23:29:52 -865.095646 4.709698 BFGS: 339 23:29:52 -865.374089 4.687332 BFGS: 340 23:29:53 -865.650979 4.665067 BFGS: 341 23:29:54 -865.926081 4.642902 BFGS: 342 23:29:55 -866.200339 4.620832 BFGS: 343 23:29:55 -866.472576 4.598864 BFGS: 344 23:29:56 -866.739452 4.576993 BFGS: 345 23:29:57 -867.009052 4.555220 BFGS: 346 23:29:58 -867.277115 4.533540 BFGS: 347 23:30:00 -867.543797 4.511959 BFGS: 348 23:30:00 -867.808826 4.490480 BFGS: 349 23:30:01 -868.072763 4.469091 BFGS: 350 23:30:02 -868.326805 4.448096 BFGS: 351 23:30:04 -868.588011 4.426893 BFGS: 352 23:30:05 -868.842029 4.406066 BFGS: 353 23:30:06 -869.100537 4.385053 BFGS: 354 23:30:07 -869.353057 4.364318 BFGS: 355 23:30:08 -869.606170 4.343667 BFGS: 356 23:30:09 -869.860387 4.322956 BFGS: 357 23:30:10 -870.110466 4.302519 BFGS: 358 23:30:11 -870.361994 4.281979 BFGS: 359 23:30:12 -870.612058 4.261531 BFGS: 360 23:30:13 -870.855462 4.241470 BFGS: 361 23:30:13 -871.097514 4.221380 BFGS: 362 23:30:14 -871.335241 4.201643 BFGS: 363 23:30:15 -871.573109 4.181588 BFGS: 364 23:30:16 -871.816830 4.161588 BFGS: 365 23:30:17 -872.053594 4.141921 BFGS: 366 23:30:17 -872.294845 4.122106 BFGS: 367 23:30:18 -872.534463 4.102384 BFGS: 368 23:30:18 -872.772906 4.082749 BFGS: 369 23:30:18 -873.007451 4.063435 BFGS: 370 23:30:19 -873.243423 4.043980 BFGS: 371 23:30:20 -873.478413 4.024611 BFGS: 372 23:30:21 -873.712118 4.005334 BFGS: 373 23:30:22 -873.944106 3.986135 BFGS: 374 23:30:23 -874.169421 3.967110 BFGS: 375 23:30:24 -874.398866 3.948099 BFGS: 376 23:30:25 -874.627460 3.929174 BFGS: 377 23:30:26 -874.850546 3.910572 BFGS: 378 23:30:27 -875.076621 3.891821 BFGS: 379 23:30:28 -875.295926 3.873313 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BFGS: 780 23:36:02 -913.160201 0.720798 BFGS: 781 23:36:02 -913.197665 0.718847 BFGS: 782 23:36:02 -913.234900 0.716905 BFGS: 783 23:36:02 -913.272012 0.714977 BFGS: 784 23:36:02 -913.304536 0.713393 BFGS: 785 23:36:04 -913.341576 0.711488 BFGS: 786 23:36:05 -913.373055 0.709849 BFGS: 787 23:36:06 -913.409908 0.707973 BFGS: 788 23:36:07 -913.446831 0.706104 BFGS: 789 23:36:08 -913.483632 0.704247 BFGS: 790 23:36:09 -913.519990 0.702410 BFGS: 791 23:36:10 -913.556377 0.700580 BFGS: 792 23:36:11 -913.592845 0.698763 BFGS: 793 23:36:12 -913.623971 0.697040 BFGS: 794 23:36:12 -913.660126 0.695251 BFGS: 795 23:36:12 -913.696179 0.693472 BFGS: 796 23:36:12 -913.732374 0.691703 BFGS: 797 23:36:13 -913.768462 0.689947 BFGS: 798 23:36:14 -913.804299 0.688205 BFGS: 799 23:36:14 -913.840085 0.686476 BFGS: 800 23:36:15 -913.875892 0.684753 BFGS: 801 23:36:16 -913.911599 0.683047 BFGS: 802 23:36:17 -913.947005 0.681353 BFGS: 803 23:36:18 -913.982545 0.679669 BFGS: 804 23:36:18 -914.018055 0.677994 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0.000001 BFGS: 9911 01:08:16 -932.129345 0.000001 BFGS: 9912 01:08:16 -932.129340 0.000001 BFGS: 9913 01:08:16 -932.129345 0.000001 BFGS: 9914 01:08:16 -932.129345 0.000001 BFGS: 9915 01:08:16 -932.129345 0.000001 BFGS: 9916 01:08:16 -932.129345 0.000001 BFGS: 9917 01:08:16 -932.129340 0.000001 BFGS: 9918 01:08:16 -932.129345 0.000001 BFGS: 9919 01:08:16 -932.129345 0.000001 BFGS: 9920 01:08:16 -932.129345 0.000001 BFGS: 9921 01:08:16 -932.129258 0.000016 BFGS: 9922 01:08:16 -932.129340 0.000001 BFGS: 9923 01:08:16 -932.129345 0.000001 BFGS: 9924 01:08:16 -932.129258 0.000016 BFGS: 9925 01:08:16 -932.129340 0.000001 BFGS: 9926 01:08:17 -932.129345 0.000001 BFGS: 9927 01:08:17 -932.129345 0.000001 BFGS: 9928 01:08:17 -932.129345 0.000001 BFGS: 9929 01:08:17 -932.129345 0.000001 BFGS: 9930 01:08:17 -932.129340 0.000001 BFGS: 9931 01:08:17 -932.129345 0.000001 BFGS: 9932 01:08:17 -932.129345 0.000001 BFGS: 9933 01:08:17 -932.129345 0.000001 BFGS: 9934 01:08:17 -932.129345 0.000001 BFGS: 9935 01:08:17 -932.129258 0.000016 BFGS: 9936 01:08:17 -932.129340 0.000001 BFGS: 9937 01:08:17 -932.129345 0.000001 BFGS: 9938 01:08:17 -932.129345 0.000001 BFGS: 9939 01:08:17 -932.129345 0.000001 BFGS: 9940 01:08:17 -932.129253 0.000016 BFGS: 9941 01:08:17 -932.129345 0.000001 BFGS: 9942 01:08:17 -932.129345 0.000001 BFGS: 9943 01:08:17 -932.129345 0.000001 BFGS: 9944 01:08:17 -932.129340 0.000001 BFGS: 9945 01:08:17 -932.129345 0.000001 BFGS: 9946 01:08:17 -932.129345 0.000001 BFGS: 9947 01:08:18 -932.129345 0.000001 BFGS: 9948 01:08:18 -932.129345 0.000001 BFGS: 9949 01:08:18 -932.129340 0.000001 BFGS: 9950 01:08:18 -932.129345 0.000001 BFGS: 9951 01:08:18 -932.129345 0.000001 BFGS: 9952 01:08:18 -932.129345 0.000001 BFGS: 9953 01:08:18 -932.129345 0.000001 BFGS: 9954 01:08:18 -932.129345 0.000001 BFGS: 9955 01:08:18 -932.129340 0.000001 BFGS: 9956 01:08:18 -932.129345 0.000001 BFGS: 9957 01:08:18 -932.129345 0.000001 BFGS: 9958 01:08:18 -932.129345 0.000001 BFGS: 9959 01:08:18 -932.129345 0.000001 BFGS: 9960 01:08:18 -932.129340 0.000001 BFGS: 9961 01:08:18 -932.129345 0.000001 BFGS: 9962 01:08:18 -932.129345 0.000001 BFGS: 9963 01:08:18 -932.129345 0.000001 BFGS: 9964 01:08:18 -932.129345 0.000001 BFGS: 9965 01:08:18 -932.129345 0.000001 BFGS: 9966 01:08:18 -932.129340 0.000001 BFGS: 9967 01:08:18 -932.129345 0.000001 BFGS: 9968 01:08:18 -932.129345 0.000001 BFGS: 9969 01:08:18 -932.129345 0.000001 BFGS: 9970 01:08:18 -932.129345 0.000001 BFGS: 9971 01:08:18 -932.129340 0.000001 BFGS: 9972 01:08:18 -932.129345 0.000001 BFGS: 9973 01:08:18 -932.129345 0.000001 BFGS: 9974 01:08:18 -932.129345 0.000001 BFGS: 9975 01:08:18 -932.129345 0.000001 BFGS: 9976 01:08:19 -932.129340 0.000001 BFGS: 9977 01:08:19 -932.129345 0.000001 BFGS: 9978 01:08:19 -932.129345 0.000001 BFGS: 9979 01:08:19 -932.129345 0.000001 BFGS: 9980 01:08:19 -932.129258 0.000016 BFGS: 9981 01:08:19 -932.129340 0.000001 BFGS: 9982 01:08:19 -932.129345 0.000001 BFGS: 9983 01:08:19 -932.129345 0.000001 BFGS: 9984 01:08:19 -932.129345 0.000001 BFGS: 9985 01:08:19 -932.129345 0.000001 BFGS: 9986 01:08:19 -932.129340 0.000001 BFGS: 9987 01:08:19 -932.129345 0.000001 BFGS: 9988 01:08:19 -932.129345 0.000001 BFGS: 9989 01:08:19 -932.129345 0.000001 BFGS: 9990 01:08:19 -932.129258 0.000016 BFGS: 9991 01:08:19 -932.129340 0.000001 BFGS: 9992 01:08:19 -932.129345 0.000001 BFGS: 9993 01:08:19 -932.129345 0.000001 BFGS: 9994 01:08:19 -932.129345 0.000001 BFGS: 9995 01:08:19 -932.129340 0.000001 BFGS: 9996 01:08:19 -932.129345 0.000001 BFGS: 9997 01:08:19 -932.129345 0.000001 BFGS: 9998 01:08:19 -932.129345 0.000001 BFGS: 9999 01:08:19 -932.129345 0.000001 BFGS: 10000 01:08:19 -932.129345 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.052925880015355e-07 eV/Angstrom Maximum stress component: 3.880187471607552e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.04996183e-01 3.15852824e-32 0.00000000e+00] [6.95003817e-01 3.15852541e-32 0.00000000e+00] [9.45003817e-01 2.50000000e-01 2.50000000e-01] [5.54996183e-01 2.50000000e-01 2.50000000e-01] [3.04996183e-01 5.00000000e-01 5.00000000e-01] [6.95003817e-01 5.00000000e-01 5.00000000e-01] [9.45003817e-01 7.50000000e-01 7.50000000e-01] [5.54996183e-01 7.50000000e-01 7.50000000e-01] [8.04996183e-01 3.15852623e-32 5.00000000e-01] [1.95003817e-01 3.15852784e-32 5.00000000e-01] [4.45003817e-01 2.50000000e-01 7.50000000e-01] [5.49961833e-02 2.50000000e-01 7.50000000e-01] [8.04996183e-01 5.00000000e-01 0.00000000e+00] [1.95003817e-01 5.00000000e-01 0.00000000e+00] [4.45003817e-01 7.50000000e-01 2.50000000e-01] [5.49961833e-02 7.50000000e-01 2.50000000e-01] [1.92978180e-31 1.86492569e-01 0.00000000e+00] [1.92978180e-31 8.13507431e-01 0.00000000e+00] [2.50000000e-01 6.35074305e-02 2.50000000e-01] [2.50000000e-01 4.36492569e-01 2.50000000e-01] [1.92978180e-31 6.86492569e-01 5.00000000e-01] [1.92978180e-31 3.13507431e-01 5.00000000e-01] [2.50000000e-01 5.63507431e-01 7.50000000e-01] [2.50000000e-01 9.36492569e-01 7.50000000e-01] [5.00000000e-01 1.86492569e-01 5.00000000e-01] [5.00000000e-01 8.13507431e-01 5.00000000e-01] [7.50000000e-01 6.35074305e-02 7.50000000e-01] [7.50000000e-01 4.36492569e-01 7.50000000e-01] [5.00000000e-01 6.86492569e-01 0.00000000e+00] [5.00000000e-01 3.13507431e-01 0.00000000e+00] [7.50000000e-01 5.63507431e-01 2.50000000e-01] [7.50000000e-01 9.36492569e-01 2.50000000e-01]] cellpar = Cell([9.31688327470468, 14.844458488470158, 4.7790629743350355]) forces = [[ 1.07894433e-22 3.68371448e-23 6.32503718e-23] [ 4.62404713e-23 7.36742896e-23 1.38360188e-23] [ 7.70674521e-23 4.91161931e-23 1.18594447e-23] [-1.15601178e-23 -9.82323861e-23 -1.18594447e-23] [-4.62404713e-23 1.71906676e-22 3.16251859e-23] [-4.62404713e-23 -1.35069531e-22 1.58125930e-23] [-1.54134904e-23 -2.45580965e-23 -3.95314824e-24] [ 0.00000000e+00 -4.91161931e-23 -2.76720377e-23] [-6.16539617e-23 -7.36742896e-23 -1.58125930e-23] [ 7.70674521e-23 4.91161931e-23 -9.88287060e-24] [ 4.23870987e-23 1.47348579e-22 -1.97657412e-23] [ 6.93607069e-23 4.91161931e-23 3.95314824e-24] [-2.00375376e-22 -1.47348579e-22 3.55783341e-23] [ 4.62404713e-23 -3.68371448e-22 1.77891671e-23] [ 1.23307923e-22 -1.22790483e-22 0.00000000e+00] [-1.54134904e-23 0.00000000e+00 -1.77891671e-23] [-1.20339590e-07 3.06976207e-24 1.58125930e-23] [ 1.20339590e-07 6.13952413e-24 5.53440753e-23] [ 1.20339590e-07 6.13952413e-24 -2.37188883e-23] [-1.20339590e-07 -9.20928620e-24 1.58125930e-23] [-1.20339590e-07 -9.20928620e-24 -1.58125930e-23] [ 1.20339590e-07 1.22790483e-23 7.90629648e-24] [ 1.20339590e-07 1.22790512e-23 2.37188894e-23] [-1.20339590e-07 -9.20928620e-24 -1.58125930e-23] [-1.20339590e-07 -6.13952413e-24 2.37188894e-23] [ 1.20339590e-07 9.20928620e-24 -1.58125930e-23] [ 1.20339590e-07 -3.06976170e-24 -1.58125930e-23] [-1.20339590e-07 -6.13952413e-24 -5.53440753e-23] [-1.20339590e-07 -1.22790483e-23 -2.37188894e-23] [ 1.20339590e-07 9.20928620e-24 1.58125930e-23] [ 1.20339590e-07 9.20928913e-24 1.58125930e-23] [-1.20339590e-07 -1.22790483e-23 -7.90629648e-24] [ 2.46615847e-22 2.05292588e-07 2.37188894e-23] [-6.16539617e-23 -2.05292588e-07 3.95314824e-23] [ 4.93231694e-22 -2.05292588e-07 2.37188894e-23] [-4.93231694e-22 2.05292588e-07 3.16251859e-23] [ 6.16539617e-23 2.05292588e-07 -3.55783341e-23] [ 3.08269809e-22 -2.05292588e-07 -4.74377789e-23] [-4.31577732e-22 -2.05292588e-07 -1.97657412e-23] [ 5.54885655e-22 2.05292588e-07 -1.58125930e-23] [-4.93231694e-22 2.05292588e-07 -2.37188894e-23] [ 4.93231694e-22 -2.05292588e-07 -3.16251859e-23] [-2.46615847e-22 -2.05292588e-07 -2.37188894e-23] [ 6.16539617e-23 2.05292588e-07 -3.95314824e-23] [ 4.31577732e-22 2.05292588e-07 1.97657412e-23] [-5.54885655e-22 -2.05292588e-07 1.58125930e-23] [-6.16539617e-23 -2.05292588e-07 3.55783341e-23] [-3.08269809e-22 2.05292588e-07 4.74377789e-23]] stress = [2.39141375e-08 3.50720378e-08 3.88018747e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.419361354987306 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0