element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 16:31:47 -194.719320 29.463647 BFGS: 1 16:31:47 -210.982829 18.499842 BFGS: 2 16:31:47 -227.060589 17.451750 BFGS: 3 16:31:47 -236.658100 12.430799 BFGS: 4 16:31:48 -246.612469 12.687519 BFGS: 5 16:31:48 -253.388411 8.999322 BFGS: 6 16:31:48 -258.117113 6.819350 BFGS: 7 16:31:48 -262.409077 4.944590 BFGS: 8 16:31:48 -265.402840 3.767718 BFGS: 9 16:31:48 -268.247624 4.104329 BFGS: 10 16:31:48 -270.938462 4.908421 BFGS: 11 16:31:48 -273.642199 5.632289 BFGS: 12 16:31:48 -276.423024 6.252630 BFGS: 13 16:31:48 -279.412170 6.859082 BFGS: 14 16:31:48 -282.848696 7.474179 BFGS: 15 16:31:48 -287.021442 9.824969 BFGS: 16 16:31:48 -292.051641 12.097650 BFGS: 17 16:31:48 -297.527896 11.466831 BFGS: 18 16:31:48 -301.751033 8.240276 BFGS: 19 16:31:48 -304.672410 12.449518 BFGS: 20 16:31:48 -307.567876 16.081610 BFGS: 21 16:31:48 -310.487119 20.094456 BFGS: 22 16:31:48 -313.504856 24.404859 BFGS: 23 16:31:48 -316.692565 28.976967 BFGS: 24 16:31:49 -320.127394 33.877287 BFGS: 25 16:31:49 -323.905850 39.231752 BFGS: 26 16:31:49 -328.114038 45.165074 BFGS: 27 16:31:49 -332.717929 51.684001 BFGS: 28 16:31:49 -337.199915 58.245201 BFGS: 29 16:31:49 -340.276670 57.172252 BFGS: 30 16:31:49 -342.080739 38.930801 BFGS: 31 16:31:49 -343.128728 35.034211 BFGS: 32 16:31:49 -343.971394 34.094715 BFGS: 33 16:31:49 -344.636436 34.122677 BFGS: 34 16:31:49 -345.229340 34.759852 BFGS: 35 16:31:49 -345.785094 35.743296 BFGS: 36 16:31:49 -346.323010 36.925485 BFGS: 37 16:31:49 -346.851146 38.165230 BFGS: 38 16:31:49 -347.375378 39.393828 BFGS: 39 16:31:49 -347.899197 40.570245 BFGS: 40 16:31:49 -348.425091 41.684832 BFGS: 41 16:31:50 -348.954341 42.730140 BFGS: 42 16:31:50 -349.487908 43.716028 BFGS: 43 16:31:50 -350.026219 44.648528 BFGS: 44 16:31:50 -350.569484 45.540138 BFGS: 45 16:31:50 -351.117298 46.391289 BFGS: 46 16:31:50 -351.669661 47.211212 BFGS: 47 16:31:50 -352.226005 48.005826 BFGS: 48 16:31:50 -352.786049 48.777326 BFGS: 49 16:31:50 -353.349529 49.531263 BFGS: 50 16:31:50 -353.916097 50.269972 BFGS: 51 16:31:50 -354.485547 51.001294 BFGS: 52 16:31:50 -355.058220 51.711868 BFGS: 53 16:31:50 -355.630569 52.420330 BFGS: 54 16:31:50 -356.203653 53.161978 BFGS: 55 16:31:51 -356.776589 53.908873 BFGS: 56 16:31:51 -357.349367 54.661482 BFGS: 57 16:31:51 -357.921288 55.411694 BFGS: 58 16:31:51 -358.492818 56.165642 BFGS: 59 16:31:51 -359.063247 56.908584 BFGS: 60 16:31:51 -359.632996 57.661477 BFGS: 61 16:31:51 -360.201067 58.403563 BFGS: 62 16:31:51 -360.767901 59.142659 BFGS: 63 16:31:51 -361.333347 59.882030 BFGS: 64 16:31:51 -361.897202 60.617913 BFGS: 65 16:31:51 -362.459634 61.355071 BFGS: 66 16:31:51 -363.019877 62.070425 BFGS: 67 16:31:51 -363.577967 62.782360 BFGS: 68 16:31:51 -364.134670 63.494975 BFGS: 69 16:31:51 -364.688412 64.192315 BFGS: 70 16:31:51 -365.239827 64.892420 BFGS: 71 16:31:51 -365.788668 65.588409 BFGS: 72 16:31:51 -366.334855 66.278743 BFGS: 73 16:31:51 -366.877748 66.953581 BFGS: 74 16:31:51 -367.418151 67.628756 BFGS: 75 16:31:51 -367.955768 68.295391 BFGS: 76 16:31:51 -368.489992 68.946566 BFGS: 77 16:31:51 -369.020203 69.583287 BFGS: 78 16:31:51 -369.548216 70.217181 BFGS: 79 16:31:51 -370.072324 70.836477 BFGS: 80 16:31:52 -370.593418 71.457158 BFGS: 81 16:31:52 -371.111835 72.067988 BFGS: 82 16:31:52 -371.626423 72.646732 BFGS: 83 16:31:52 -372.139423 73.249314 BFGS: 84 16:31:52 -372.647685 73.808258 BFGS: 85 16:31:52 -373.153857 74.396924 BFGS: 86 16:31:52 -373.657046 74.959700 BFGS: 87 16:31:52 -374.157873 75.527420 BFGS: 88 16:31:52 -374.656245 76.080870 BFGS: 89 16:31:52 -375.152585 76.632427 BFGS: 90 16:31:52 -375.647061 77.175288 BFGS: 91 16:31:52 -376.140061 77.715051 BFGS: 92 16:31:52 -376.632079 78.249650 BFGS: 93 16:31:52 -377.123059 78.779581 BFGS: 94 16:31:52 -377.613768 79.308363 BFGS: 95 16:31:52 -378.104660 79.839129 BFGS: 96 16:31:52 -378.596715 80.364957 BFGS: 97 16:31:52 -379.089994 80.906036 BFGS: 98 16:31:52 -379.584501 81.443421 BFGS: 99 16:31:52 -380.082494 81.998662 BFGS: 100 16:31:52 -380.582206 82.545102 BFGS: 101 16:31:52 -381.085087 83.122940 BFGS: 102 16:31:52 -381.590760 83.700943 BFGS: 103 16:31:52 -382.098470 84.295277 BFGS: 104 16:31:53 -382.611005 84.916614 BFGS: 105 16:31:53 -383.131527 85.568530 BFGS: 106 16:31:53 -383.663883 86.255302 BFGS: 107 16:31:53 -384.212984 86.972553 BFGS: 108 16:31:53 -384.785201 87.733411 BFGS: 109 16:31:53 -385.388299 88.536410 BFGS: 110 16:31:53 -386.032754 89.386455 BFGS: 111 16:31:53 -386.734111 90.298077 BFGS: 112 16:31:53 -387.517170 91.297337 BFGS: 113 16:31:53 -388.408110 92.324493 BFGS: 114 16:31:53 -389.453828 93.454461 BFGS: 115 16:31:53 -390.727202 94.681320 BFGS: 116 16:31:53 -392.349126 96.051001 BFGS: 117 16:31:53 -394.517849 97.573835 BFGS: 118 16:31:53 -397.122536 99.048007 BFGS: 119 16:31:53 -400.080868 100.390492 BFGS: 120 16:31:53 -403.222562 101.664039 BFGS: 121 16:31:53 -405.825838 103.075982 BFGS: 122 16:31:53 -406.804305 104.094230 BFGS: 123 16:31:53 -407.634804 104.428026 BFGS: 124 16:31:53 -408.461982 104.495923 BFGS: 125 16:31:53 -409.274280 104.624174 BFGS: 126 16:31:53 -410.066443 104.778646 BFGS: 127 16:31:54 -410.839358 104.983543 BFGS: 128 16:31:54 -411.594603 105.186224 BFGS: 129 16:31:54 -412.335396 105.405194 BFGS: 130 16:31:54 -413.064825 105.621322 BFGS: 131 16:31:54 -413.784855 105.848239 BFGS: 132 16:31:54 -414.497989 106.078466 BFGS: 133 16:31:54 -415.206892 106.314152 BFGS: 134 16:31:54 -415.915123 106.556863 BFGS: 135 16:31:54 -416.623526 106.781742 BFGS: 136 16:31:54 -417.330805 107.013680 BFGS: 137 16:31:54 -418.037147 107.267878 BFGS: 138 16:31:54 -418.743775 107.527689 BFGS: 139 16:31:54 -419.451575 107.779702 BFGS: 140 16:31:54 -420.161660 108.049862 BFGS: 141 16:31:54 -420.876582 108.325376 BFGS: 142 16:31:54 -421.598407 108.620937 BFGS: 143 16:31:54 -422.327795 108.925586 BFGS: 144 16:31:54 -423.068792 109.212056 BFGS: 145 16:31:54 -423.820856 109.532474 BFGS: 146 16:31:54 -424.586404 109.863532 BFGS: 147 16:31:54 -425.368240 110.218072 BFGS: 148 16:31:54 -426.170216 110.584289 BFGS: 149 16:31:54 -426.993970 110.976484 BFGS: 150 16:31:55 -427.842359 111.385116 BFGS: 151 16:31:55 -428.718307 111.816878 BFGS: 152 16:31:55 -429.624391 112.266490 BFGS: 153 16:31:55 -430.564248 112.737267 BFGS: 154 16:31:55 -431.538264 113.224866 BFGS: 155 16:31:55 -432.547938 113.725569 BFGS: 156 16:31:55 -433.593898 114.239337 BFGS: 157 16:31:55 -434.676390 114.760963 BFGS: 158 16:31:55 -435.793663 115.286691 BFGS: 159 16:31:55 -436.944663 115.812673 BFGS: 160 16:31:55 -438.127076 116.339728 BFGS: 161 16:31:55 -439.338283 116.847151 BFGS: 162 16:31:55 -440.575802 117.348858 BFGS: 163 16:31:55 -441.836583 117.828385 BFGS: 164 16:31:55 -443.118190 118.291516 BFGS: 165 16:31:55 -444.418493 118.728671 BFGS: 166 16:31:55 -445.735113 119.147641 BFGS: 167 16:31:55 -447.066774 119.527986 BFGS: 168 16:31:55 -448.412144 119.898803 BFGS: 169 16:31:55 -449.769830 120.219456 BFGS: 170 16:31:56 -451.140290 120.523792 BFGS: 171 16:31:56 -452.523598 120.796760 BFGS: 172 16:31:56 -453.918889 121.024175 BFGS: 173 16:31:56 -455.326660 121.243117 BFGS: 174 16:31:56 -456.747069 121.424734 BFGS: 175 16:31:56 -458.179031 121.577915 BFGS: 176 16:31:56 -459.621981 121.692214 BFGS: 177 16:31:56 -461.078317 121.795135 BFGS: 178 16:31:56 -462.545630 121.857081 BFGS: 179 16:31:56 -464.026646 121.899823 BFGS: 180 16:31:56 -465.520024 121.906739 BFGS: 181 16:31:56 -467.026655 121.893382 BFGS: 182 16:31:56 -468.545667 121.846708 BFGS: 183 16:31:56 -470.077568 121.777024 BFGS: 184 16:31:56 -471.621590 121.675645 BFGS: 185 16:31:56 -473.178390 121.549527 BFGS: 186 16:31:56 -474.749725 121.407476 BFGS: 187 16:31:56 -476.338562 121.221787 BFGS: 188 16:31:56 -477.934086 120.989936 BFGS: 189 16:31:56 -479.544654 120.763035 BFGS: 190 16:31:56 -481.160829 120.472904 BFGS: 191 16:31:56 -482.790377 120.195659 BFGS: 192 16:31:56 -484.426696 119.828139 BFGS: 193 16:31:57 -486.078542 119.503362 BFGS: 194 16:31:57 -487.729639 119.073992 BFGS: 195 16:31:57 -489.394020 118.687248 BFGS: 196 16:31:57 -491.056213 118.199639 BFGS: 197 16:31:57 -492.731974 117.756283 BFGS: 198 16:31:57 -494.401279 117.192604 BFGS: 199 16:31:57 -496.086016 116.705070 BFGS: 200 16:31:57 -497.757859 116.059918 BFGS: 201 16:31:57 -499.451705 115.549279 BFGS: 202 16:31:57 -501.115917 114.771597 BFGS: 203 16:31:57 -502.831114 114.362763 BFGS: 204 16:31:57 -504.365531 112.417279 BFGS: 205 16:31:57 -506.032788 111.348460 BFGS: 206 16:31:57 -507.743232 110.645505 BFGS: 207 16:31:57 -509.452279 109.879748 BFGS: 208 16:31:57 -511.151298 109.085468 BFGS: 209 16:31:57 -512.848043 108.267200 BFGS: 210 16:31:57 -514.534300 107.430275 BFGS: 211 16:31:57 -516.213477 106.565009 BFGS: 212 16:31:57 -517.881679 105.676642 BFGS: 213 16:31:57 -519.540622 104.767178 BFGS: 214 16:31:58 -521.187522 103.837551 BFGS: 215 16:31:58 -522.823221 102.890703 BFGS: 216 16:31:58 -524.447169 101.928265 BFGS: 217 16:31:58 -526.057372 100.952734 BFGS: 218 16:31:58 -527.653930 99.966177 BFGS: 219 16:31:58 -529.236297 98.972580 BFGS: 220 16:31:58 -530.803850 97.974922 BFGS: 221 16:31:58 -532.356799 96.976359 BFGS: 222 16:31:58 -533.894773 95.979892 BFGS: 223 16:31:58 -535.423199 94.986725 BFGS: 224 16:31:58 -536.935524 93.993862 BFGS: 225 16:31:58 -538.433624 93.017299 BFGS: 226 16:31:58 -539.918451 92.052094 BFGS: 227 16:31:58 -541.390650 91.102156 BFGS: 228 16:31:58 -542.851832 90.167840 BFGS: 229 16:31:58 -544.302557 89.249878 BFGS: 230 16:31:58 -545.744916 88.348703 BFGS: 231 16:31:58 -547.179500 87.463542 BFGS: 232 16:31:58 -548.612446 86.590524 BFGS: 233 16:31:59 -550.038580 85.728869 BFGS: 234 16:31:59 -551.459962 84.887119 BFGS: 235 16:31:59 -552.878083 84.058234 BFGS: 236 16:31:59 -554.293605 83.242486 BFGS: 237 16:31:59 -555.707592 82.439092 BFGS: 238 16:31:59 -557.120847 81.646603 BFGS: 239 16:31:59 -558.534850 80.865948 BFGS: 240 16:31:59 -559.948741 80.089807 BFGS: 241 16:31:59 -561.364439 79.325724 BFGS: 242 16:31:59 -562.791845 78.560144 BFGS: 243 16:31:59 -564.203942 77.795099 BFGS: 244 16:31:59 -565.642680 77.062512 BFGS: 245 16:31:59 -567.052980 76.289370 BFGS: 246 16:31:59 -568.506647 75.592154 BFGS: 247 16:31:59 -569.915184 74.787238 BFGS: 248 16:31:59 -571.410639 74.171052 BFGS: 249 16:31:59 -573.190497 73.899137 BFGS: 250 16:31:59 -574.628226 73.033923 BFGS: 251 16:31:59 -576.074044 72.323467 BFGS: 252 16:32:00 -577.534701 71.606740 BFGS: 253 16:32:00 -578.969087 70.878216 BFGS: 254 16:32:00 -580.364759 70.089720 BFGS: 255 16:32:00 -581.890872 69.347602 BFGS: 256 16:32:00 -583.476009 68.547838 BFGS: 257 16:32:00 -584.942003 67.829935 BFGS: 258 16:32:00 -586.346133 66.977454 BFGS: 259 16:32:00 -587.921869 66.127236 BFGS: 260 16:32:00 -589.584873 65.088528 BFGS: 261 16:32:00 -591.074200 64.423894 BFGS: 262 16:32:00 -592.679332 63.493847 BFGS: 263 16:32:01 -594.242184 62.676139 BFGS: 264 16:32:01 -595.751158 62.033096 BFGS: 265 16:32:01 -597.360604 61.236853 BFGS: 266 16:32:01 -598.937261 60.496205 BFGS: 267 16:32:01 -600.474196 59.841407 BFGS: 268 16:32:01 -602.054876 59.190263 BFGS: 269 16:32:01 -603.581271 58.449551 BFGS: 270 16:32:01 -605.128474 57.717770 BFGS: 271 16:32:01 -606.753063 57.041723 BFGS: 272 16:32:01 -608.374292 56.376040 BFGS: 273 16:32:01 -609.999862 55.719987 BFGS: 274 16:32:01 -611.633266 54.952570 BFGS: 275 16:32:01 -613.277961 53.968502 BFGS: 276 16:32:02 -615.295669 52.841062 BFGS: 277 16:32:02 -617.128145 51.364702 BFGS: 278 16:32:02 -618.916612 49.935001 BFGS: 279 16:32:02 -620.682722 48.587777 BFGS: 280 16:32:02 -622.435160 47.292748 BFGS: 281 16:32:02 -624.178757 46.043542 BFGS: 282 16:32:02 -625.916723 44.820243 BFGS: 283 16:32:02 -627.651424 43.629505 BFGS: 284 16:32:02 -629.384744 42.450331 BFGS: 285 16:32:02 -631.117553 41.287396 BFGS: 286 16:32:02 -632.849708 40.112790 BFGS: 287 16:32:02 -634.581695 38.944326 BFGS: 288 16:32:02 -636.313197 37.774534 BFGS: 289 16:32:02 -638.044084 36.616522 BFGS: 290 16:32:02 -639.774461 35.455251 BFGS: 291 16:32:02 -641.504550 34.300382 BFGS: 292 16:32:02 -643.234721 33.150023 BFGS: 293 16:32:02 -644.964781 31.996693 BFGS: 294 16:32:03 -646.694659 31.811652 BFGS: 295 16:32:03 -648.424481 32.023764 BFGS: 296 16:32:03 -650.154010 32.235518 BFGS: 297 16:32:03 -651.883354 32.446461 BFGS: 298 16:32:03 -653.612567 32.655926 BFGS: 299 16:32:03 -655.341639 32.865127 BFGS: 300 16:32:03 -657.071154 33.082961 BFGS: 301 16:32:03 -658.800478 33.290178 BFGS: 302 16:32:03 -660.529775 33.495798 BFGS: 303 16:32:03 -662.259114 33.703976 BFGS: 304 16:32:03 -663.989006 33.915688 BFGS: 305 16:32:03 -665.719126 34.117085 BFGS: 306 16:32:03 -667.449181 34.316473 BFGS: 307 16:32:03 -669.179236 34.521745 BFGS: 308 16:32:03 -670.909460 34.720263 BFGS: 309 16:32:03 -672.639754 34.925005 BFGS: 310 16:32:04 -674.370088 35.114957 BFGS: 311 16:32:04 -676.100412 35.321218 BFGS: 312 16:32:04 -677.830512 35.504918 BFGS: 313 16:32:04 -679.560373 35.694598 BFGS: 314 16:32:04 -681.289168 35.869618 BFGS: 315 16:32:04 -683.016631 36.047868 BFGS: 316 16:32:04 -684.742456 36.212766 BFGS: 317 16:32:04 -686.465996 36.381585 BFGS: 318 16:32:04 -688.187514 36.545519 BFGS: 319 16:32:04 -689.905621 36.691630 BFGS: 320 16:32:04 -691.619433 36.827705 BFGS: 321 16:32:04 -693.328630 36.963345 BFGS: 322 16:32:04 -695.031807 37.091729 BFGS: 323 16:32:04 -696.727703 37.197413 BFGS: 324 16:32:05 -698.414858 37.290812 BFGS: 325 16:32:05 -700.091851 37.370837 BFGS: 326 16:32:05 -701.757281 37.436933 BFGS: 327 16:32:05 -703.409791 37.502123 BFGS: 328 16:32:05 -705.048914 37.549719 BFGS: 329 16:32:05 -706.672391 37.569764 BFGS: 330 16:32:05 -708.279027 37.575746 BFGS: 331 16:32:05 -709.867904 37.563089 BFGS: 332 16:32:05 -711.438039 37.534128 BFGS: 333 16:32:06 -712.989028 37.490542 BFGS: 334 16:32:06 -714.520671 37.439212 BFGS: 335 16:32:06 -716.033401 37.378905 BFGS: 336 16:32:06 -717.527449 37.304602 BFGS: 337 16:32:06 -719.003055 37.207952 BFGS: 338 16:32:06 -720.460504 37.100470 BFGS: 339 16:32:06 -721.900446 36.983062 BFGS: 340 16:32:06 -723.323473 36.854535 BFGS: 341 16:32:06 -724.731417 36.748048 BFGS: 342 16:32:06 -726.123566 36.603149 BFGS: 343 16:32:06 -727.500821 36.459962 BFGS: 344 16:32:07 -728.863206 36.298125 BFGS: 345 16:32:07 -730.211019 36.134086 BFGS: 346 16:32:07 -731.544732 35.953450 BFGS: 347 16:32:07 -732.864023 35.777529 BFGS: 348 16:32:07 -734.170164 35.581958 BFGS: 349 16:32:07 -735.461352 35.398220 BFGS: 350 16:32:07 -736.740006 35.193030 BFGS: 351 16:32:07 -738.002905 35.010214 BFGS: 352 16:32:07 -739.252167 34.739364 BFGS: 353 16:32:07 -740.484658 34.527676 BFGS: 354 16:32:07 -741.703328 35.693278 BFGS: 355 16:32:07 -742.905857 36.775139 BFGS: 356 16:32:08 -744.093953 38.036046 BFGS: 357 16:32:08 -745.265756 39.166850 BFGS: 358 16:32:08 -746.422044 40.386269 BFGS: 359 16:32:08 -747.562138 41.539182 BFGS: 360 16:32:08 -748.686849 42.734087 BFGS: 361 16:32:08 -749.795672 43.893874 BFGS: 362 16:32:08 -750.888999 45.067795 BFGS: 363 16:32:08 -751.966501 46.220517 BFGS: 364 16:32:08 -753.028478 47.378539 BFGS: 365 16:32:09 -754.075234 48.519672 BFGS: 366 16:32:09 -755.106757 49.652708 BFGS: 367 16:32:09 -756.123719 50.775275 BFGS: 368 16:32:09 -757.126858 51.886437 BFGS: 369 16:32:09 -758.116532 52.985354 BFGS: 370 16:32:09 -759.093622 54.071016 BFGS: 371 16:32:09 -760.058794 55.142420 BFGS: 372 16:32:09 -761.013209 56.195864 BFGS: 373 16:32:10 -761.957927 57.236359 BFGS: 374 16:32:10 -762.894924 58.257135 BFGS: 375 16:32:10 -763.823710 59.257920 BFGS: 376 16:32:10 -764.745535 60.245754 BFGS: 377 16:32:10 -765.662040 61.203637 BFGS: 378 16:32:10 -766.574661 62.147442 BFGS: 379 16:32:10 -767.484832 63.058786 BFGS: 380 16:32:10 -768.394070 63.955968 BFGS: 381 16:32:11 -769.304272 64.812604 BFGS: 382 16:32:11 -770.216786 65.662234 BFGS: 383 16:32:11 -771.133993 66.454543 BFGS: 384 16:32:11 -772.057547 67.244337 BFGS: 385 16:32:11 -772.988919 67.969655 BFGS: 386 16:32:11 -773.931304 68.696802 BFGS: 387 16:32:11 -774.887071 69.346497 BFGS: 388 16:32:12 -775.857838 70.003618 BFGS: 389 16:32:12 -776.847509 70.571073 BFGS: 390 16:32:12 -777.856524 71.152688 BFGS: 391 16:32:12 -778.888615 71.615758 BFGS: 392 16:32:12 -779.947852 72.121017 BFGS: 393 16:32:12 -781.036331 72.465443 BFGS: 394 16:32:12 -782.158383 72.894759 BFGS: 395 16:32:13 -783.316057 73.094326 BFGS: 396 16:32:13 -784.514803 73.440953 BFGS: 397 16:32:13 -785.755550 73.482165 BFGS: 398 16:32:13 -787.046693 73.740776 BFGS: 399 16:32:13 -788.387864 73.619060 BFGS: 400 16:32:14 -789.789877 73.745207 BFGS: 401 16:32:14 -791.248575 73.473390 BFGS: 402 16:32:14 -792.781250 73.420040 BFGS: 403 16:32:14 -794.386863 73.000742 BFGS: 404 16:32:14 -796.080056 72.727336 BFGS: 405 16:32:14 -797.736071 72.185873 BFGS: 406 16:32:14 -799.344409 71.744985 BFGS: 407 16:32:14 -800.901625 71.152483 BFGS: 408 16:32:15 -802.421272 70.600591 BFGS: 409 16:32:15 -803.901755 69.971453 BFGS: 410 16:32:15 -805.348966 69.360242 BFGS: 411 16:32:15 -806.761810 68.712847 BFGS: 412 16:32:15 -808.142186 68.072670 BFGS: 413 16:32:15 -809.487975 67.417639 BFGS: 414 16:32:15 -810.799607 66.770660 BFGS: 415 16:32:16 -812.074251 66.118095 BFGS: 416 16:32:16 -813.310746 65.475289 BFGS: 417 16:32:16 -814.506984 64.845074 BFGS: 418 16:32:16 -815.660402 64.217105 BFGS: 419 16:32:16 -816.769447 63.601028 BFGS: 420 16:32:16 -817.832122 63.000474 BFGS: 421 16:32:16 -818.845947 62.407000 BFGS: 422 16:32:16 -819.809540 61.828125 BFGS: 423 16:32:17 -820.721511 61.263296 BFGS: 424 16:32:17 -821.580396 60.710633 BFGS: 425 16:32:17 -822.385729 60.174913 BFGS: 426 16:32:17 -823.136647 59.654078 BFGS: 427 16:32:17 -823.833383 59.148801 BFGS: 428 16:32:17 -824.475085 58.659858 BFGS: 429 16:32:17 -825.062505 58.185501 BFGS: 430 16:32:18 -825.596242 57.728072 BFGS: 431 16:32:18 -826.077576 57.286132 BFGS: 432 16:32:18 -826.508482 56.862641 BFGS: 433 16:32:18 -826.889322 56.461755 BFGS: 434 16:32:18 -827.222244 56.064731 BFGS: 435 16:32:18 -827.510117 55.698367 BFGS: 436 16:32:18 -827.754616 55.347024 BFGS: 437 16:32:18 -827.959606 55.020717 BFGS: 438 16:32:19 -828.128219 54.719376 BFGS: 439 16:32:19 -828.267325 54.448103 BFGS: 440 16:32:19 -828.383976 54.210082 BFGS: 441 16:32:19 -828.492452 54.026957 BFGS: 442 16:32:19 -828.611798 53.916989 BFGS: 443 16:32:19 -828.772137 53.919841 BFGS: 444 16:32:19 -829.014166 54.095733 BFGS: 445 16:32:19 -829.404278 54.572397 BFGS: 446 16:32:20 -830.099097 55.928047 BFGS: 447 16:32:20 -830.550020 57.110481 BFGS: 448 16:32:20 -830.857058 57.770355 BFGS: 449 16:32:20 -831.130227 58.217896 BFGS: 450 16:32:20 -831.407200 58.569471 BFGS: 451 16:32:20 -831.699480 58.853125 BFGS: 452 16:32:20 -832.014109 59.077954 BFGS: 453 16:32:20 -832.357330 59.243232 BFGS: 454 16:32:20 -832.734294 59.342422 BFGS: 455 16:32:21 -833.151508 59.365509 BFGS: 456 16:32:21 -833.610571 59.294505 BFGS: 457 16:32:21 -834.119319 59.114472 BFGS: 458 16:32:21 -834.686043 58.790721 BFGS: 459 16:32:21 -835.334312 58.253656 BFGS: 460 16:32:21 -836.086301 57.390980 BFGS: 461 16:32:21 -836.973131 55.989402 BFGS: 462 16:32:21 -838.130582 52.951246 BFGS: 463 16:32:21 -838.916669 49.556148 BFGS: 464 16:32:22 -839.307728 48.302910 BFGS: 465 16:32:22 -839.600736 47.703470 BFGS: 466 16:32:22 -839.844386 47.328481 BFGS: 467 16:32:22 -840.048659 47.046689 BFGS: 468 16:32:22 -840.233462 46.821257 BFGS: 469 16:32:22 -840.435870 46.625888 BFGS: 470 16:32:22 -840.735895 46.440236 BFGS: 471 16:32:22 -841.193781 46.250756 BFGS: 472 16:32:23 -841.799458 46.000025 BFGS: 473 16:32:23 -842.559987 45.616934 BFGS: 474 16:32:23 -843.473240 45.026211 BFGS: 475 16:32:23 -844.540467 44.135064 BFGS: 476 16:32:23 -845.683539 42.917832 BFGS: 477 16:32:23 -846.801068 41.444382 BFGS: 478 16:32:23 -847.935366 39.648290 BFGS: 479 16:32:23 -849.114185 37.443998 BFGS: 480 16:32:24 -850.373508 34.690677 BFGS: 481 16:32:24 -851.761600 31.137534 BFGS: 482 16:32:24 -853.344228 26.349100 BFGS: 483 16:32:24 -855.263738 19.306331 BFGS: 484 16:32:24 -858.024163 13.047800 BFGS: 485 16:32:24 -859.170641 11.131516 BFGS: 486 16:32:24 -860.155401 9.529315 BFGS: 487 16:32:24 -861.066390 8.062695 BFGS: 488 16:32:24 -861.804174 6.806078 BFGS: 489 16:32:24 -862.394723 5.755003 BFGS: 490 16:32:25 -862.880359 4.850845 BFGS: 491 16:32:25 -863.282642 3.998310 BFGS: 492 16:32:25 -863.610582 3.259666 BFGS: 493 16:32:25 -863.877840 2.567975 BFGS: 494 16:32:25 -864.089724 1.938615 BFGS: 495 16:32:25 -864.252270 1.359377 BFGS: 496 16:32:25 -864.371280 0.842878 BFGS: 497 16:32:25 -864.451210 0.545890 BFGS: 498 16:32:25 -864.496402 0.285030 BFGS: 499 16:32:26 -864.511382 0.216856 BFGS: 500 16:32:26 -864.512085 0.164894 BFGS: 501 16:32:26 -864.512573 0.043073 BFGS: 502 16:32:26 -864.512611 0.030168 BFGS: 503 16:32:26 -864.512619 0.020767 BFGS: 504 16:32:26 -864.512623 0.009408 BFGS: 505 16:32:26 -864.512626 0.003122 BFGS: 506 16:32:26 -864.512626 0.001579 BFGS: 507 16:32:27 -864.512626 0.000657 BFGS: 508 16:32:27 -864.512626 0.000245 BFGS: 509 16:32:27 -864.512626 0.000048 BFGS: 510 16:32:27 -864.512626 0.000022 BFGS: 511 16:32:27 -864.512626 0.000003 BFGS: 512 16:32:27 -864.512626 0.000001 BFGS: 513 16:32:27 -864.512626 0.000000 BFGS: 514 16:32:27 -864.512626 0.000000 BFGS: 515 16:32:27 -864.512626 0.000000 BFGS: 516 16:32:27 -864.512626 0.000000 BFGS: 517 16:32:27 -864.512626 0.000000 BFGS: 518 16:32:27 -864.512626 0.000000 Minimization converged after 518 steps. Maximum force component: 1.0867851520106462e-08 eV/Angstrom Maximum stress component: 4.056232562924896e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.43191119e-01 8.56808881e-01 0.00000000e+00] [1.43191119e-01 2.86382239e-01 0.00000000e+00] [7.13617761e-01 8.56808881e-01 2.06852575e-32] [8.56808881e-01 1.43191119e-01 1.49037912e-31] [8.56808881e-01 7.13617761e-01 0.00000000e+00] [2.86382239e-01 1.43191119e-01 6.64977239e-32] [3.76736170e-01 6.23263830e-01 2.32317583e-33] [3.76736170e-01 7.53472339e-01 0.00000000e+00] [2.46527661e-01 6.23263830e-01 0.00000000e+00] [6.23263830e-01 3.76736170e-01 0.00000000e+00] [6.23263830e-01 2.46527661e-01 1.90798659e-34] [7.53472339e-01 3.76736170e-01 2.33571511e-33] [2.90939981e-01 7.09060019e-01 5.00000000e-01] [2.90939981e-01 5.81879962e-01 5.00000000e-01] [4.18120038e-01 7.09060019e-01 5.00000000e-01] [7.09060019e-01 2.90939981e-01 5.00000000e-01] [7.09060019e-01 4.18120038e-01 5.00000000e-01] [5.81879962e-01 2.90939981e-01 5.00000000e-01] [5.34171943e-01 2.14196581e-32 7.49762084e-01] [1.00000000e+00 5.34171943e-01 7.49762084e-01] [4.65828057e-01 4.65828057e-01 7.49762084e-01] [1.00000000e+00 4.65828057e-01 2.50237916e-01] [4.65828057e-01 0.00000000e+00 2.50237916e-01] [5.34171943e-01 5.34171943e-01 2.50237916e-01] [5.59507245e-01 8.78608211e-01 2.47894220e-01] [1.21391789e-01 6.80899034e-01 2.47894220e-01] [3.19100966e-01 4.40492755e-01 2.47894220e-01] [1.21391789e-01 4.40492755e-01 7.52105780e-01] [3.19100966e-01 8.78608211e-01 7.52105780e-01] [5.59507245e-01 6.80899034e-01 7.52105780e-01] [4.40492755e-01 1.21391789e-01 7.52105780e-01] [8.78608211e-01 3.19100966e-01 7.52105780e-01] [6.80899034e-01 5.59507245e-01 7.52105780e-01] [8.78608211e-01 5.59507245e-01 2.47894220e-01] [6.80899034e-01 1.21391789e-01 2.47894220e-01] [4.40492755e-01 3.19100966e-01 2.47894220e-01]] cellpar = Cell([[9.966223735190912, 1.845585578245109e-16, -3.2725412123179053e-35], [-4.983111867595456, 8.631002934474763, -6.69997262217309e-36], [1.2479153018606336e-35, 2.1530693706925804e-35, 2.1166092979807014]]) forces = [[-9.68178568e-10 5.58978157e-10 8.90512174e-30] [ 1.38370050e-25 -1.11795631e-09 4.45256087e-30] [ 9.68178568e-10 5.58978157e-10 4.45256087e-30] [ 9.68178568e-10 -5.58978157e-10 -8.90512174e-30] [-1.38370050e-25 1.11795631e-09 -4.45256087e-30] [-9.68178568e-10 -5.58978157e-10 -4.45256087e-30] [-9.12763301e-10 5.26984138e-10 3.56204870e-29] [-4.77559784e-26 -1.05396828e-09 8.90512174e-30] [ 9.12763301e-10 5.26984138e-10 1.78102435e-29] [ 9.12763301e-10 -5.26984138e-10 -1.58903825e-45] [ 4.77559784e-26 1.05396828e-09 -2.81628124e-45] [-9.12763301e-10 -5.26984138e-10 -8.90512174e-30] [-9.41183550e-09 5.43392576e-09 3.56204870e-29] [ 9.90827644e-25 -1.08678515e-08 -6.67884131e-30] [ 9.41183550e-09 5.43392576e-09 -4.54248570e-44] [ 9.41183550e-09 -5.43392576e-09 3.56204870e-29] [-1.63647032e-25 1.08678515e-08 -6.23358522e-29] [-9.41183550e-09 -5.43392576e-09 -1.33576826e-29] [-3.79469091e-10 -7.02716194e-27 -3.06897860e-10] [ 1.89734545e-10 -3.28629873e-10 -3.06897860e-10] [ 1.89734545e-10 3.28629873e-10 -3.06897860e-10] [-1.89734545e-10 3.28629873e-10 3.06897860e-10] [ 3.79469091e-10 7.06347480e-27 3.06897860e-10] [-1.89734545e-10 -3.28629873e-10 3.06897860e-10] [ 1.86219997e-09 3.21842621e-09 1.28395931e-09] [-3.71833884e-09 3.49937624e-12 1.28395931e-09] [ 1.85613887e-09 -3.22192559e-09 1.28395931e-09] [-1.85613887e-09 -3.22192559e-09 -1.28395931e-09] [-1.86219997e-09 3.21842621e-09 -1.28395931e-09] [ 3.71833884e-09 3.49937624e-12 -1.28395931e-09] [-1.86219997e-09 -3.21842621e-09 -1.28395931e-09] [ 3.71833884e-09 -3.49937624e-12 -1.28395931e-09] [-1.85613887e-09 3.22192559e-09 -1.28395931e-09] [ 1.85613887e-09 3.22192559e-09 1.28395931e-09] [ 1.86219997e-09 -3.21842621e-09 1.28395931e-09] [-3.71833884e-09 -3.49937624e-12 1.28395931e-09]] stress = [-4.05623256e-10 -4.05623256e-10 -2.64096892e-10 5.75754321e-32 2.23331943e-45 -7.92330324e-26] energy per atom = -24.014239610183047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0