element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 17:27:00 -264.964944 33.634613 BFGS: 1 17:27:01 -287.367196 18.522566 BFGS: 2 17:27:01 -309.126824 17.641736 BFGS: 3 17:27:01 -321.483395 16.728225 BFGS: 4 17:27:01 -333.423644 11.004606 BFGS: 5 17:27:01 -341.896037 9.400534 BFGS: 6 17:27:01 -347.116527 6.602284 BFGS: 7 17:27:01 -350.587893 3.443822 BFGS: 8 17:27:01 -352.594358 3.901870 BFGS: 9 17:27:01 -353.886782 4.466906 BFGS: 10 17:27:01 -354.943927 4.840962 BFGS: 11 17:27:02 -355.905698 5.112971 BFGS: 12 17:27:02 -356.823628 5.337406 BFGS: 13 17:27:02 -357.725406 5.514689 BFGS: 14 17:27:02 -358.618527 5.662948 BFGS: 15 17:27:02 -359.505033 5.804708 BFGS: 16 17:27:02 -360.384138 5.967402 BFGS: 17 17:27:02 -361.253180 6.115138 BFGS: 18 17:27:02 -362.109053 6.250133 BFGS: 19 17:27:02 -362.943101 6.372835 BFGS: 20 17:27:02 -363.755490 6.487122 BFGS: 21 17:27:02 -364.548034 6.592030 BFGS: 22 17:27:02 -365.322701 6.688083 BFGS: 23 17:27:02 -366.082391 6.781109 BFGS: 24 17:27:02 -366.831078 6.870294 BFGS: 25 17:27:02 -367.571783 6.956540 BFGS: 26 17:27:02 -368.305563 7.038236 BFGS: 27 17:27:02 -369.034820 7.118784 BFGS: 28 17:27:03 -369.761360 7.198856 BFGS: 29 17:27:03 -370.486807 7.280892 BFGS: 30 17:27:03 -371.211928 7.361582 BFGS: 31 17:27:03 -371.936976 7.441120 BFGS: 32 17:27:03 -372.661279 7.520030 BFGS: 33 17:27:03 -373.384105 7.599158 BFGS: 34 17:27:03 -374.104313 7.677406 BFGS: 35 17:27:03 -374.820005 7.755318 BFGS: 36 17:27:03 -375.528977 7.832821 BFGS: 37 17:27:03 -376.228669 7.909765 BFGS: 38 17:27:03 -376.916287 7.985858 BFGS: 39 17:27:03 -377.589628 8.061083 BFGS: 40 17:27:03 -378.246242 8.136220 BFGS: 41 17:27:03 -378.885369 8.206690 BFGS: 42 17:27:04 -379.508221 8.273664 BFGS: 43 17:27:04 -380.116229 8.336835 BFGS: 44 17:27:05 -380.709955 8.396318 BFGS: 45 17:27:05 -381.289686 8.452531 BFGS: 46 17:27:06 -381.868458 8.506516 BFGS: 47 17:27:06 -382.467999 8.554763 BFGS: 48 17:27:06 -383.101368 8.599262 BFGS: 49 17:27:06 -383.777798 8.640929 BFGS: 50 17:27:07 -384.502617 8.680908 BFGS: 51 17:27:07 -385.279059 8.720416 BFGS: 52 17:27:07 -386.109717 8.761127 BFGS: 53 17:27:08 -386.998143 8.803364 BFGS: 54 17:27:08 -387.946124 8.848763 BFGS: 55 17:27:08 -388.958177 8.898439 BFGS: 56 17:27:08 -390.032352 9.160066 BFGS: 57 17:27:08 -391.165831 9.433121 BFGS: 58 17:27:09 -392.368890 9.696496 BFGS: 59 17:27:09 -393.657738 9.953334 BFGS: 60 17:27:09 -395.053303 10.204613 BFGS: 61 17:27:09 -396.583341 10.453394 BFGS: 62 17:27:09 -398.267504 10.698640 BFGS: 63 17:27:09 -400.126524 10.942389 BFGS: 64 17:27:09 -402.179686 11.186883 BFGS: 65 17:27:09 -404.446770 11.434308 BFGS: 66 17:27:09 -406.935050 11.686806 BFGS: 67 17:27:09 -409.675372 11.936301 BFGS: 68 17:27:09 -412.680280 12.180532 BFGS: 69 17:27:09 -415.966170 12.401546 BFGS: 70 17:27:09 -419.553157 12.559186 BFGS: 71 17:27:09 -423.479206 12.550210 BFGS: 72 17:27:10 -427.681627 12.118929 BFGS: 73 17:27:10 -431.167956 11.919527 BFGS: 74 17:27:10 -434.572046 11.687151 BFGS: 75 17:27:10 -437.730652 11.433131 BFGS: 76 17:27:10 -440.387155 11.155912 BFGS: 77 17:27:10 -442.580906 10.873524 BFGS: 78 17:27:10 -444.507208 10.611082 BFGS: 79 17:27:10 -446.301321 10.374449 BFGS: 80 17:27:10 -448.027718 10.214741 BFGS: 81 17:27:10 -449.718911 10.150928 BFGS: 82 17:27:10 -451.365524 10.099307 BFGS: 83 17:27:10 -452.982862 10.049929 BFGS: 84 17:27:10 -454.580860 10.005806 BFGS: 85 17:27:10 -456.166890 9.965168 BFGS: 86 17:27:11 -457.748032 9.925765 BFGS: 87 17:27:11 -459.291151 9.779371 BFGS: 88 17:27:11 -460.979493 9.779239 BFGS: 89 17:27:11 -462.695434 9.760465 BFGS: 90 17:27:11 -464.405976 9.790675 BFGS: 91 17:27:12 -466.176761 9.854097 BFGS: 92 17:27:12 -468.000772 9.926994 BFGS: 93 17:27:12 -469.872389 10.007312 BFGS: 94 17:27:12 -471.786901 10.090512 BFGS: 95 17:27:12 -473.737710 10.178208 BFGS: 96 17:27:12 -475.721652 10.267594 BFGS: 97 17:27:12 -477.738651 10.360243 BFGS: 98 17:27:12 -479.790238 10.456122 BFGS: 99 17:27:12 -481.881133 10.557308 BFGS: 100 17:27:12 -484.014121 10.658639 BFGS: 101 17:27:13 -486.197187 10.766407 BFGS: 102 17:27:13 -488.434049 10.877822 BFGS: 103 17:27:13 -490.732638 10.993458 BFGS: 104 17:27:14 -493.100498 11.113561 BFGS: 105 17:27:14 -495.544472 11.242621 BFGS: 106 17:27:14 -498.069785 11.369265 BFGS: 107 17:27:14 -500.687383 11.505002 BFGS: 108 17:27:15 -503.400411 11.644884 BFGS: 109 17:27:15 -506.213331 11.781922 BFGS: 110 17:27:15 -509.133456 11.933337 BFGS: 111 17:27:16 -512.153918 12.087007 BFGS: 112 17:27:16 -515.270059 12.231410 BFGS: 113 17:27:16 -518.476410 12.371965 BFGS: 114 17:27:16 -521.726655 12.492918 BFGS: 115 17:27:17 -524.996197 12.590176 BFGS: 116 17:27:17 -528.112534 12.611188 BFGS: 117 17:27:17 -531.240555 12.650245 BFGS: 118 17:27:17 -533.938856 12.539215 BFGS: 119 17:27:17 -536.621531 12.488381 BFGS: 120 17:27:17 -539.000459 12.355614 BFGS: 121 17:27:17 -541.313789 12.258259 BFGS: 122 17:27:17 -543.501737 12.137720 BFGS: 123 17:27:17 -545.629134 12.033740 BFGS: 124 17:27:17 -547.644516 11.930336 BFGS: 125 17:27:17 -549.613045 11.841675 BFGS: 126 17:27:17 -551.526793 11.754431 BFGS: 127 17:27:17 -553.409918 11.675549 BFGS: 128 17:27:17 -555.261560 11.595391 BFGS: 129 17:27:18 -557.092813 11.520458 BFGS: 130 17:27:18 -558.902458 11.447270 BFGS: 131 17:27:18 -560.700782 11.374990 BFGS: 132 17:27:18 -562.483036 11.301275 BFGS: 133 17:27:18 -564.258899 11.229267 BFGS: 134 17:27:18 -566.023002 11.154979 BFGS: 135 17:27:18 -567.783849 11.083578 BFGS: 136 17:27:18 -569.536466 11.006795 BFGS: 137 17:27:18 -571.288723 10.933385 BFGS: 138 17:27:18 -573.034894 10.852998 BFGS: 139 17:27:18 -574.780590 10.771770 BFGS: 140 17:27:18 -576.519692 10.688810 BFGS: 141 17:27:18 -578.258806 10.605658 BFGS: 142 17:27:18 -579.993781 10.516112 BFGS: 143 17:27:18 -581.729714 10.495332 BFGS: 144 17:27:18 -583.459812 10.549597 BFGS: 145 17:27:19 -585.193490 10.604764 BFGS: 146 17:27:19 -586.920157 10.658733 BFGS: 147 17:27:19 -588.652773 10.714327 BFGS: 148 17:27:19 -590.378266 10.767698 BFGS: 149 17:27:19 -592.112527 10.823966 BFGS: 150 17:27:19 -593.838439 10.881254 BFGS: 151 17:27:19 -595.546657 10.936848 BFGS: 152 17:27:19 -597.248320 10.993125 BFGS: 153 17:27:19 -598.926872 11.046728 BFGS: 154 17:27:19 -600.593142 11.100526 BFGS: 155 17:27:19 -602.244650 11.154285 BFGS: 156 17:27:19 -603.881270 11.206999 BFGS: 157 17:27:19 -605.507379 11.260223 BFGS: 158 17:27:20 -607.123853 11.313029 BFGS: 159 17:27:20 -608.734563 11.366319 BFGS: 160 17:27:20 -610.340149 11.419449 BFGS: 161 17:27:20 -611.943396 11.472604 BFGS: 162 17:27:20 -613.545223 11.525686 BFGS: 163 17:27:20 -615.148467 11.578756 BFGS: 164 17:27:20 -616.751350 11.630843 BFGS: 165 17:27:20 -618.357645 11.683019 BFGS: 166 17:27:20 -619.964877 11.743499 BFGS: 167 17:27:20 -621.572730 11.795106 BFGS: 168 17:27:20 -623.182501 11.846043 BFGS: 169 17:27:20 -624.793717 11.897133 BFGS: 170 17:27:20 -626.407423 11.947908 BFGS: 171 17:27:20 -628.019939 11.993180 BFGS: 172 17:27:21 -629.635677 12.046327 BFGS: 173 17:27:21 -631.246488 12.088790 BFGS: 174 17:27:21 -632.860489 12.128219 BFGS: 175 17:27:21 -634.474157 12.167243 BFGS: 176 17:27:22 -636.090033 12.204689 BFGS: 177 17:27:22 -637.702132 12.239534 BFGS: 178 17:27:22 -639.319034 12.266278 BFGS: 179 17:27:22 -640.928438 12.292069 BFGS: 180 17:27:23 -642.546750 12.312424 BFGS: 181 17:27:23 -644.151618 12.334779 BFGS: 182 17:27:23 -645.766915 12.589738 BFGS: 183 17:27:23 -647.366161 12.915900 BFGS: 184 17:27:23 -648.974111 13.219917 BFGS: 185 17:27:23 -650.571232 13.538324 BFGS: 186 17:27:23 -652.170561 13.836351 BFGS: 187 17:27:23 -653.761208 14.144649 BFGS: 188 17:27:23 -655.350281 14.438847 BFGS: 189 17:27:23 -656.932537 14.736884 BFGS: 190 17:27:23 -658.512315 15.024884 BFGS: 191 17:27:23 -660.087043 15.313219 BFGS: 192 17:27:24 -661.659336 15.599038 BFGS: 193 17:27:24 -663.228827 15.877004 BFGS: 194 17:27:24 -664.796760 16.149562 BFGS: 195 17:27:24 -666.361842 16.420098 BFGS: 196 17:27:24 -667.927647 16.684976 BFGS: 197 17:27:24 -669.492668 16.950517 BFGS: 198 17:27:24 -671.059768 17.212832 BFGS: 199 17:27:25 -672.622056 17.477956 BFGS: 200 17:27:25 -674.186136 17.737787 BFGS: 201 17:27:25 -675.748304 18.004453 BFGS: 202 17:27:25 -677.311620 18.262023 BFGS: 203 17:27:25 -678.874489 18.523050 BFGS: 204 17:27:25 -680.437829 18.780614 BFGS: 205 17:27:25 -681.998830 19.037661 BFGS: 206 17:27:25 -683.560740 19.293963 BFGS: 207 17:27:25 -685.126745 19.549803 BFGS: 208 17:27:25 -686.690811 19.803737 BFGS: 209 17:27:25 -688.257209 20.052552 BFGS: 210 17:27:25 -689.822081 20.303801 BFGS: 211 17:27:25 -691.390507 20.545214 BFGS: 212 17:27:25 -692.959272 20.795390 BFGS: 213 17:27:25 -694.531882 21.024539 BFGS: 214 17:27:25 -696.099792 21.273114 BFGS: 215 17:27:25 -697.674186 21.488910 BFGS: 216 17:27:26 -699.247469 21.734938 BFGS: 217 17:27:26 -700.827013 21.948724 BFGS: 218 17:27:26 -702.406054 22.182897 BFGS: 219 17:27:26 -703.988289 22.399211 BFGS: 220 17:27:26 -705.573841 22.615553 BFGS: 221 17:27:26 -707.157603 22.829006 BFGS: 222 17:27:26 -708.747569 23.032184 BFGS: 223 17:27:26 -710.333510 23.238816 BFGS: 224 17:27:26 -711.927568 23.442743 BFGS: 225 17:27:26 -713.512157 23.645433 BFGS: 226 17:27:26 -715.104698 23.845067 BFGS: 227 17:27:26 -716.692091 24.044163 BFGS: 228 17:27:26 -718.282593 24.245077 BFGS: 229 17:27:26 -719.871888 24.447515 BFGS: 230 17:27:26 -721.467713 24.664639 BFGS: 231 17:27:26 -723.070587 24.869646 BFGS: 232 17:27:26 -724.646085 25.082940 BFGS: 233 17:27:26 -726.265966 25.293690 BFGS: 234 17:27:26 -727.899410 25.481635 BFGS: 235 17:27:27 -729.565395 25.690020 BFGS: 236 17:27:27 -731.220011 25.806430 BFGS: 237 17:27:27 -732.923421 26.043299 BFGS: 238 17:27:27 -734.581135 26.029134 BFGS: 239 17:27:27 -736.338023 26.478751 BFGS: 240 17:27:27 -738.292619 28.081015 BFGS: 241 17:27:27 -740.002220 28.017665 BFGS: 242 17:27:27 -741.690360 28.077146 BFGS: 243 17:27:27 -743.373811 28.152565 BFGS: 244 17:27:27 -745.041643 28.229541 BFGS: 245 17:27:27 -746.695369 28.306124 BFGS: 246 17:27:27 -748.333173 28.370649 BFGS: 247 17:27:27 -749.971736 28.434993 BFGS: 248 17:27:27 -751.617297 28.477659 BFGS: 249 17:27:27 -753.294292 28.524755 BFGS: 250 17:27:27 -755.000085 28.564274 BFGS: 251 17:27:27 -756.748635 28.624762 BFGS: 252 17:27:27 -758.523077 28.684915 BFGS: 253 17:27:28 -760.339324 28.778290 BFGS: 254 17:27:28 -762.167602 28.866453 BFGS: 255 17:27:28 -764.027836 28.982802 BFGS: 256 17:27:28 -765.884787 29.096517 BFGS: 257 17:27:28 -767.758965 29.223992 BFGS: 258 17:27:28 -769.630211 29.350697 BFGS: 259 17:27:28 -771.502867 29.485727 BFGS: 260 17:27:28 -773.368785 29.615724 BFGS: 261 17:27:28 -775.215496 29.729702 BFGS: 262 17:27:28 -777.040469 29.836938 BFGS: 263 17:27:28 -778.846085 29.940294 BFGS: 264 17:27:28 -780.622861 30.020461 BFGS: 265 17:27:28 -782.369449 30.087518 BFGS: 266 17:27:28 -784.069817 30.125760 BFGS: 267 17:27:28 -785.721258 30.128053 BFGS: 268 17:27:28 -787.316806 30.085586 BFGS: 269 17:27:28 -788.871141 30.004880 BFGS: 270 17:27:28 -790.391046 29.878454 BFGS: 271 17:27:28 -791.879118 29.725670 BFGS: 272 17:27:29 -793.318824 29.528160 BFGS: 273 17:27:29 -794.714624 29.379030 BFGS: 274 17:27:29 -796.066898 29.733974 BFGS: 275 17:27:29 -797.373227 30.788581 BFGS: 276 17:27:29 -798.646951 31.811169 BFGS: 277 17:27:29 -799.837353 32.745017 BFGS: 278 17:27:29 -801.441081 34.168461 BFGS: 279 17:27:29 -803.062337 35.695639 BFGS: 280 17:27:29 -805.398961 37.568184 BFGS: 281 17:27:29 -806.877940 38.669505 BFGS: 282 17:27:29 -808.408263 39.784859 BFGS: 283 17:27:29 -812.240927 40.817672 BFGS: 284 17:27:29 -816.089661 41.412636 BFGS: 285 17:27:29 -819.117929 42.196496 BFGS: 286 17:27:29 -823.484791 42.745918 BFGS: 287 17:27:29 -827.913392 43.174215 BFGS: 288 17:27:30 -832.044909 43.593141 BFGS: 289 17:27:30 -836.950798 43.918366 BFGS: 290 17:27:30 -841.874297 44.029984 BFGS: 291 17:27:30 -846.700666 44.233766 BFGS: 292 17:27:30 -851.753078 44.220628 BFGS: 293 17:27:30 -857.096335 44.220283 BFGS: 294 17:27:31 -861.981475 44.089124 BFGS: 295 17:27:31 -867.095528 44.090105 BFGS: 296 17:27:31 -871.780617 43.893899 BFGS: 297 17:27:31 -875.794983 43.973902 BFGS: 298 17:27:31 -878.510256 44.272658 BFGS: 299 17:27:31 -887.957752 43.270539 BFGS: 300 17:27:31 -895.498245 42.684728 BFGS: 301 17:27:31 -905.558345 41.315316 BFGS: 302 17:27:31 -914.224562 40.632601 BFGS: 303 17:27:31 -924.436506 39.062689 BFGS: 304 17:27:31 -929.645077 37.868152 BFGS: 305 17:27:31 -945.366881 36.185656 BFGS: 306 17:27:32 -952.705388 35.857894 BFGS: 307 17:27:32 -959.575340 35.473945 BFGS: 308 17:27:32 -966.281037 35.127173 BFGS: 309 17:27:32 -972.905892 34.741695 BFGS: 310 17:27:32 -979.468373 34.360255 BFGS: 311 17:27:32 -986.052358 33.953842 BFGS: 312 17:27:32 -992.753778 33.542056 BFGS: 313 17:27:32 -999.652425 33.097771 BFGS: 314 17:27:32 -1006.855003 32.633041 BFGS: 315 17:27:32 -1014.498182 32.119700 BFGS: 316 17:27:32 -1022.655727 31.554791 BFGS: 317 17:27:32 -1031.690196 30.895245 BFGS: 318 17:27:32 -1040.934039 30.168856 BFGS: 319 17:27:32 -1049.757443 29.421287 BFGS: 320 17:27:32 -1058.167725 28.637167 BFGS: 321 17:27:32 -1066.167915 27.809561 BFGS: 322 17:27:33 -1073.757664 26.936039 BFGS: 323 17:27:33 -1080.944055 26.020805 BFGS: 324 17:27:33 -1087.728210 25.065822 BFGS: 325 17:27:33 -1094.100125 25.627578 BFGS: 326 17:27:34 -1100.089653 26.884285 BFGS: 327 17:27:34 -1105.723657 27.897596 BFGS: 328 17:27:34 -1111.062811 28.676992 BFGS: 329 17:27:35 -1116.149685 29.211580 BFGS: 330 17:27:35 -1121.056037 29.565450 BFGS: 331 17:27:35 -1125.784112 29.707776 BFGS: 332 17:27:35 -1130.402456 29.773071 BFGS: 333 17:27:36 -1134.818834 29.588827 BFGS: 334 17:27:36 -1139.195503 29.534019 BFGS: 335 17:27:36 -1143.265639 29.059644 BFGS: 336 17:27:37 -1147.317718 28.831976 BFGS: 337 17:27:37 -1151.124000 28.327926 BFGS: 338 17:27:37 -1154.809689 27.881670 BFGS: 339 17:27:37 -1158.328431 27.340297 BFGS: 340 17:27:37 -1161.716770 26.824262 BFGS: 341 17:27:37 -1164.983193 26.276518 BFGS: 342 17:27:38 -1168.144015 25.750427 BFGS: 343 17:27:38 -1171.219812 25.232260 BFGS: 344 17:27:38 -1174.213210 24.716756 BFGS: 345 17:27:38 -1177.149179 24.211674 BFGS: 346 17:27:39 -1180.025055 23.706251 BFGS: 347 17:27:39 -1182.861720 23.210453 BFGS: 348 17:27:39 -1185.653601 22.701760 BFGS: 349 17:27:40 -1188.417711 22.193493 BFGS: 350 17:27:40 -1191.146144 21.672641 BFGS: 351 17:27:40 -1193.850762 21.140336 BFGS: 352 17:27:40 -1196.524978 20.601127 BFGS: 353 17:27:41 -1199.173102 20.036031 BFGS: 354 17:27:41 -1201.796321 19.475483 BFGS: 355 17:27:41 -1204.388636 18.873147 BFGS: 356 17:27:42 -1206.955137 18.283356 BFGS: 357 17:27:42 -1209.488445 17.643820 BFGS: 358 17:27:42 -1211.993782 17.033825 BFGS: 359 17:27:42 -1214.460918 16.365833 BFGS: 360 17:27:43 -1216.900449 15.749420 BFGS: 361 17:27:43 -1219.295558 15.060443 BFGS: 362 17:27:43 -1221.662499 14.454768 BFGS: 363 17:27:43 -1223.981960 13.764557 BFGS: 364 17:27:44 -1226.271790 13.188844 BFGS: 365 17:27:44 -1228.509556 12.908853 BFGS: 366 17:27:44 -1230.718653 12.695679 BFGS: 367 17:27:45 -1232.874189 12.453478 BFGS: 368 17:27:45 -1234.997738 12.168410 BFGS: 369 17:27:45 -1237.068852 11.843786 BFGS: 370 17:27:46 -1239.104508 11.490875 BFGS: 371 17:27:46 -1241.087010 11.146750 BFGS: 372 17:27:47 -1243.029485 11.059441 BFGS: 373 17:27:47 -1244.920689 10.985147 BFGS: 374 17:27:47 -1246.765613 10.900252 BFGS: 375 17:27:48 -1248.564521 10.858690 BFGS: 376 17:27:48 -1250.316835 10.831450 BFGS: 377 17:27:48 -1252.048651 10.899693 BFGS: 378 17:27:49 -1253.778912 11.053742 BFGS: 379 17:27:49 -1255.622832 11.427930 BFGS: 380 17:27:49 -1257.761030 12.039627 BFGS: 381 17:27:50 -1260.838967 12.591688 BFGS: 382 17:27:50 -1263.656274 14.589657 BFGS: 383 17:27:50 -1266.205212 15.626534 BFGS: 384 17:27:51 -1268.862121 16.346757 BFGS: 385 17:27:51 -1271.492388 16.892745 BFGS: 386 17:27:51 -1274.113926 17.381065 BFGS: 387 17:27:51 -1276.712804 17.838076 BFGS: 388 17:27:52 -1279.322507 18.267844 BFGS: 389 17:27:52 -1281.940272 18.650201 BFGS: 390 17:27:52 -1284.578674 18.953721 BFGS: 391 17:27:53 -1287.216751 19.139017 BFGS: 392 17:27:53 -1289.846692 19.158917 BFGS: 393 17:27:53 -1292.429200 18.936418 BFGS: 394 17:27:54 -1294.941793 18.404750 BFGS: 395 17:27:54 -1297.364039 17.436046 BFGS: 396 17:27:54 -1299.711518 15.916022 BFGS: 397 17:27:55 -1302.003877 13.679337 BFGS: 398 17:27:55 -1304.380463 11.667547 BFGS: 399 17:27:55 -1306.758252 10.310442 BFGS: 400 17:27:56 -1308.623267 9.381984 BFGS: 401 17:27:56 -1309.439544 8.495231 BFGS: 402 17:27:57 -1310.071829 7.622453 BFGS: 403 17:27:57 -1310.666185 7.058080 BFGS: 404 17:27:57 -1311.171474 7.032078 BFGS: 405 17:27:58 -1311.665982 7.077935 BFGS: 406 17:27:58 -1312.163198 7.180889 BFGS: 407 17:27:58 -1312.654344 7.279352 BFGS: 408 17:27:59 -1313.131602 7.608186 BFGS: 409 17:27:59 -1313.589559 7.881653 BFGS: 410 17:28:00 -1314.024620 8.047565 BFGS: 411 17:28:00 -1314.437393 8.061433 BFGS: 412 17:28:00 -1314.827695 7.887674 BFGS: 413 17:28:01 -1315.180822 7.492818 BFGS: 414 17:28:01 -1315.448403 6.979836 BFGS: 415 17:28:01 -1315.671796 6.385951 BFGS: 416 17:28:02 -1315.867846 6.434998 BFGS: 417 17:28:02 -1316.053859 6.325734 BFGS: 418 17:28:02 -1316.242576 6.025870 BFGS: 419 17:28:02 -1316.461788 5.356116 BFGS: 420 17:28:03 -1316.754508 5.635463 BFGS: 421 17:28:03 -1317.077305 6.003097 BFGS: 422 17:28:04 -1317.556657 5.899148 BFGS: 423 17:28:04 -1317.867405 5.296756 BFGS: 424 17:28:04 -1318.165006 4.659931 BFGS: 425 17:28:04 -1318.462888 4.762273 BFGS: 426 17:28:05 -1318.759498 5.410284 BFGS: 427 17:28:05 -1319.046862 6.020225 BFGS: 428 17:28:06 -1319.311875 6.554095 BFGS: 429 17:28:06 -1319.547743 6.985442 BFGS: 430 17:28:07 -1319.748327 7.350547 BFGS: 431 17:28:07 -1319.906453 7.775551 BFGS: 432 17:28:08 -1320.091769 7.740776 BFGS: 433 17:28:08 -1320.290199 6.966530 BFGS: 434 17:28:08 -1320.415642 6.135581 BFGS: 435 17:28:09 -1320.472389 5.563343 BFGS: 436 17:28:09 -1320.493138 5.669046 BFGS: 437 17:28:09 -1320.511372 5.926035 BFGS: 438 17:28:10 -1320.538269 6.164224 BFGS: 439 17:28:10 -1320.602969 6.519456 BFGS: 440 17:28:10 -1320.750743 6.922007 BFGS: 441 17:28:11 -1321.066279 7.264725 BFGS: 442 17:28:11 -1321.637533 7.311187 BFGS: 443 17:28:11 -1322.376450 6.910206 BFGS: 444 17:28:12 -1322.840419 5.961195 BFGS: 445 17:28:12 -1322.994111 5.128946 BFGS: 446 17:28:12 -1323.026477 4.707607 BFGS: 447 17:28:13 -1323.054302 4.475649 BFGS: 448 17:28:13 -1323.119587 4.031567 BFGS: 449 17:28:13 -1323.251209 3.576598 BFGS: 450 17:28:13 -1323.523407 3.168722 BFGS: 451 17:28:14 -1323.917590 3.205288 BFGS: 452 17:28:14 -1324.217754 3.192353 BFGS: 453 17:28:14 -1324.515770 3.032227 BFGS: 454 17:28:15 -1324.821793 2.788005 BFGS: 455 17:28:15 -1325.126719 2.642079 BFGS: 456 17:28:15 -1325.254577 2.669692 BFGS: 457 17:28:16 -1325.325332 3.026094 BFGS: 458 17:28:16 -1325.353346 3.074682 BFGS: 459 17:28:16 -1325.373236 2.989966 BFGS: 460 17:28:17 -1325.398784 2.814949 BFGS: 461 17:28:17 -1325.445320 2.736861 BFGS: 462 17:28:17 -1325.517345 2.639706 BFGS: 463 17:28:18 -1325.595324 2.306935 BFGS: 464 17:28:18 -1325.648131 2.427138 BFGS: 465 17:28:18 -1325.672110 2.543576 BFGS: 466 17:28:19 -1325.678379 2.604724 BFGS: 467 17:28:19 -1325.681081 2.660981 BFGS: 468 17:28:19 -1325.682891 2.699229 BFGS: 469 17:28:20 -1325.685628 2.728665 BFGS: 470 17:28:20 -1325.691880 2.745236 BFGS: 471 17:28:20 -1325.706951 2.718818 BFGS: 472 17:28:20 -1325.743002 2.577304 BFGS: 473 17:28:21 -1325.822860 2.193335 BFGS: 474 17:28:21 -1325.964286 1.584287 BFGS: 475 17:28:21 -1326.166967 1.332665 BFGS: 476 17:28:22 -1326.306239 0.751375 BFGS: 477 17:28:22 -1326.354017 0.464959 BFGS: 478 17:28:22 -1326.360698 0.184933 BFGS: 479 17:28:23 -1326.361709 0.040999 BFGS: 480 17:28:23 -1326.361863 0.009904 BFGS: 481 17:28:23 -1326.361878 0.003541 BFGS: 482 17:28:24 -1326.361879 0.000779 BFGS: 483 17:28:24 -1326.361879 0.000200 BFGS: 484 17:28:24 -1326.361879 0.000064 BFGS: 485 17:28:25 -1326.361879 0.000014 BFGS: 486 17:28:25 -1326.361879 0.000003 BFGS: 487 17:28:25 -1326.361879 0.000001 BFGS: 488 17:28:26 -1326.361879 0.000000 BFGS: 489 17:28:26 -1326.361879 0.000000 BFGS: 490 17:28:27 -1326.361879 0.000000 BFGS: 491 17:28:27 -1326.361879 0.000000 Minimization converged after 491 steps. Maximum force component: 1.0587375765425556e-08 eV/Angstrom Maximum stress component: 1.021346419443427e-09 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 = [[0.45412819 0.5810268 0.87001572] [0.54587181 0.4189732 0.87001572] [0.9189732 0.95412819 0.87001572] [0.0810268 0.04587181 0.87001572] [0.04587181 0.9189732 0.12998428] [0.95412819 0.0810268 0.12998428] [0.5810268 0.54587181 0.12998428] [0.4189732 0.45412819 0.12998428] [0.68644784 0.27522786 0.87054247] [0.31355216 0.72477214 0.87054247] [0.22477214 0.18644784 0.87054247] [0.77522786 0.81355216 0.87054247] [0.81355216 0.22477214 0.12945753] [0.18644784 0.77522786 0.12945753] [0.27522786 0.31355216 0.12945753] [0.72477214 0.68644784 0.12945753] [0.56378897 0.71717092 0.00685712] [0.43621103 0.28282908 0.00685712] [0.78282908 0.06378897 0.00685712] [0.21717092 0.93621103 0.00685712] [0.93621103 0.78282908 0.99314288] [0.06378897 0.21717092 0.99314288] [0.71717092 0.43621103 0.99314288] [0.28282908 0.56378897 0.99314288] [0.55987598 0.16674789 0.99477536] [0.44012402 0.83325211 0.99477536] [0.33325211 0.05987598 0.99477536] [0.66674789 0.94012402 0.99477536] [0.94012402 0.33325211 0.00522464] [0.05987598 0.66674789 0.00522464] [0.16674789 0.44012402 0.00522464] [0.83325211 0.55987598 0.00522464] [0.59425442 0.83915592 0.50274162] [0.40574558 0.16084408 0.50274162] [0.66084408 0.09425442 0.50274162] [0.33915592 0.90574558 0.50274162] [0.90574558 0.66084408 0.49725838] [0.09425442 0.33915592 0.49725838] [0.83915592 0.40574558 0.49725838] [0.16084408 0.59425442 0.49725838] [0.59079829 0.34140655 0.37466523] [0.40920171 0.65859345 0.37466523] [0.15859345 0.09079829 0.37466523] [0.84140655 0.90920171 0.37466523] [0.90920171 0.15859345 0.62533477] [0.09079829 0.84140655 0.62533477] [0.34140655 0.40920171 0.62533477] [0.65859345 0.59079829 0.62533477]] cellpar = Cell([[7.700061966493772, 2.3061207632801266e-16, -2.9129395496363327e-34], [-2.306120763280178e-16, 7.7000619664939105, 6.763211124908099e-19], [-2.1788156012665112e-34, 2.1431082845475724e-19, 2.968060099585442]]) forces = [[ 4.07400605e-09 4.99725548e-09 -5.33069931e-09] [-4.07400605e-09 -4.99725548e-09 -5.33069931e-09] [-4.99725548e-09 4.07400605e-09 -5.33069931e-09] [ 4.99725548e-09 -4.07400605e-09 -5.33069931e-09] [-4.07400605e-09 -4.99725548e-09 5.33069931e-09] [ 4.07400605e-09 4.99725548e-09 5.33069931e-09] [ 4.99725548e-09 -4.07400605e-09 5.33069931e-09] [-4.99725548e-09 4.07400605e-09 5.33069931e-09] [ 1.30259358e-09 -6.81064757e-09 1.05873758e-08] [-1.30259358e-09 6.81064757e-09 1.05873758e-08] [ 6.81064757e-09 1.30259358e-09 1.05873758e-08] [-6.81064757e-09 -1.30259358e-09 1.05873758e-08] [-1.30259358e-09 6.81064757e-09 -1.05873758e-08] [ 1.30259358e-09 -6.81064757e-09 -1.05873758e-08] [-6.81064757e-09 -1.30259358e-09 -1.05873758e-08] [ 6.81064757e-09 1.30259358e-09 -1.05873758e-08] [ 8.71685510e-09 -4.45475273e-09 -2.23746856e-09] [-8.71685510e-09 4.45475273e-09 -2.23746856e-09] [ 4.45475273e-09 8.71685510e-09 -2.23746856e-09] [-4.45475273e-09 -8.71685510e-09 -2.23746856e-09] [-8.71685510e-09 4.45475273e-09 2.23746856e-09] [ 8.71685510e-09 -4.45475273e-09 2.23746856e-09] [-4.45475273e-09 -8.71685510e-09 2.23746856e-09] [ 4.45475273e-09 8.71685510e-09 2.23746856e-09] [ 1.03944188e-08 -3.87699557e-09 -1.20601713e-09] [-1.03944188e-08 3.87699557e-09 -1.20601713e-09] [ 3.87699557e-09 1.03944188e-08 -1.20601713e-09] [-3.87699557e-09 -1.03944188e-08 -1.20601713e-09] [-1.03944188e-08 3.87699557e-09 1.20601713e-09] [ 1.03944188e-08 -3.87699557e-09 1.20601713e-09] [-3.87699557e-09 -1.03944188e-08 1.20601713e-09] [ 3.87699557e-09 1.03944188e-08 1.20601713e-09] [-2.27029502e-09 6.69543564e-09 -2.36811199e-09] [ 2.27029502e-09 -6.69543564e-09 -2.36811199e-09] [-6.69543564e-09 -2.27029502e-09 -2.36811199e-09] [ 6.69543564e-09 2.27029502e-09 -2.36811199e-09] [ 2.27029502e-09 -6.69543564e-09 2.36811199e-09] [-2.27029502e-09 6.69543564e-09 2.36811199e-09] [ 6.69543564e-09 2.27029502e-09 2.36811199e-09] [-6.69543564e-09 -2.27029502e-09 2.36811199e-09] [ 1.45113552e-09 -7.58668878e-10 -1.52809819e-09] [-1.45113552e-09 7.58668878e-10 -1.52809819e-09] [ 7.58668878e-10 1.45113552e-09 -1.52809819e-09] [-7.58668878e-10 -1.45113552e-09 -1.52809819e-09] [-1.45113552e-09 7.58668878e-10 1.52809819e-09] [ 1.45113552e-09 -7.58668878e-10 1.52809819e-09] [-7.58668878e-10 -1.45113552e-09 1.52809819e-09] [ 7.58668878e-10 1.45113552e-09 1.52809819e-09]] stress = [-8.94884328e-10 -8.94884328e-10 -1.02134642e-09 1.57327890e-28 2.07102229e-31 3.21899058e-42] energy per atom = -27.632539143553753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0