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 09:09:44 -194.719320 29.463647 BFGS: 1 09:09:44 -210.982829 18.499842 BFGS: 2 09:09:44 -227.060589 17.451750 BFGS: 3 09:09:44 -236.658100 12.430799 BFGS: 4 09:09:44 -246.612469 12.687519 BFGS: 5 09:09:45 -253.388411 8.999322 BFGS: 6 09:09:45 -258.117113 6.819350 BFGS: 7 09:09:45 -262.409077 4.944590 BFGS: 8 09:09:45 -265.402840 3.767718 BFGS: 9 09:09:45 -268.247624 4.104329 BFGS: 10 09:09:45 -270.938462 4.908421 BFGS: 11 09:09:45 -273.642199 5.632289 BFGS: 12 09:09:45 -276.423024 6.252630 BFGS: 13 09:09:45 -279.412170 6.859082 BFGS: 14 09:09:45 -282.848696 7.474179 BFGS: 15 09:09:45 -287.021442 9.824969 BFGS: 16 09:09:45 -292.051641 12.097650 BFGS: 17 09:09:45 -297.527896 11.466831 BFGS: 18 09:09:45 -301.751033 8.240276 BFGS: 19 09:09:45 -304.672410 12.449518 BFGS: 20 09:09:46 -307.567876 16.081610 BFGS: 21 09:09:46 -310.487119 20.094456 BFGS: 22 09:09:46 -313.504856 24.404859 BFGS: 23 09:09:46 -316.692565 28.976967 BFGS: 24 09:09:46 -320.127394 33.877287 BFGS: 25 09:09:46 -323.905850 39.231752 BFGS: 26 09:09:47 -328.114038 45.165074 BFGS: 27 09:09:47 -332.717929 51.684001 BFGS: 28 09:09:47 -337.199915 58.245201 BFGS: 29 09:09:47 -340.276670 57.172252 BFGS: 30 09:09:48 -342.080739 38.930801 BFGS: 31 09:09:48 -343.128728 35.034211 BFGS: 32 09:09:48 -343.971394 34.094715 BFGS: 33 09:09:48 -344.636436 34.122677 BFGS: 34 09:09:48 -345.229340 34.759852 BFGS: 35 09:09:48 -345.785094 35.743296 BFGS: 36 09:09:49 -346.323010 36.925485 BFGS: 37 09:09:49 -346.851146 38.165230 BFGS: 38 09:09:49 -347.375378 39.393828 BFGS: 39 09:09:49 -347.899197 40.570245 BFGS: 40 09:09:49 -348.425091 41.684832 BFGS: 41 09:09:49 -348.954341 42.730140 BFGS: 42 09:09:49 -349.487908 43.716028 BFGS: 43 09:09:50 -350.026219 44.648528 BFGS: 44 09:09:50 -350.569484 45.540138 BFGS: 45 09:09:50 -351.117298 46.391289 BFGS: 46 09:09:50 -351.669661 47.211212 BFGS: 47 09:09:50 -352.226005 48.005826 BFGS: 48 09:09:50 -352.786049 48.777326 BFGS: 49 09:09:50 -353.349529 49.531263 BFGS: 50 09:09:50 -353.916097 50.269972 BFGS: 51 09:09:51 -354.485547 51.001294 BFGS: 52 09:09:51 -355.058220 51.711868 BFGS: 53 09:09:51 -355.630569 52.420330 BFGS: 54 09:09:51 -356.203653 53.161978 BFGS: 55 09:09:51 -356.776589 53.908873 BFGS: 56 09:09:51 -357.349367 54.661482 BFGS: 57 09:09:52 -357.921288 55.411694 BFGS: 58 09:09:52 -358.492818 56.165642 BFGS: 59 09:09:52 -359.063247 56.908584 BFGS: 60 09:09:52 -359.632996 57.661477 BFGS: 61 09:09:52 -360.201067 58.403563 BFGS: 62 09:09:52 -360.767901 59.142659 BFGS: 63 09:09:52 -361.333347 59.882030 BFGS: 64 09:09:53 -361.897202 60.617913 BFGS: 65 09:09:53 -362.459634 61.355071 BFGS: 66 09:09:53 -363.019877 62.070425 BFGS: 67 09:09:53 -363.577967 62.782360 BFGS: 68 09:09:53 -364.134670 63.494975 BFGS: 69 09:09:54 -364.688412 64.192315 BFGS: 70 09:09:54 -365.239827 64.892420 BFGS: 71 09:09:54 -365.788668 65.588409 BFGS: 72 09:09:54 -366.334855 66.278743 BFGS: 73 09:09:54 -366.877748 66.953581 BFGS: 74 09:09:54 -367.418151 67.628756 BFGS: 75 09:09:54 -367.955768 68.295391 BFGS: 76 09:09:54 -368.489992 68.946566 BFGS: 77 09:09:54 -369.020203 69.583287 BFGS: 78 09:09:54 -369.548216 70.217181 BFGS: 79 09:09:55 -370.072324 70.836478 BFGS: 80 09:09:55 -370.593418 71.457158 BFGS: 81 09:09:55 -371.111835 72.067988 BFGS: 82 09:09:55 -371.626423 72.646732 BFGS: 83 09:09:55 -372.139423 73.249314 BFGS: 84 09:09:55 -372.647685 73.808258 BFGS: 85 09:09:55 -373.153857 74.396924 BFGS: 86 09:09:55 -373.657046 74.959700 BFGS: 87 09:09:55 -374.157873 75.527420 BFGS: 88 09:09:55 -374.656245 76.080870 BFGS: 89 09:09:55 -375.152585 76.632427 BFGS: 90 09:09:56 -375.647061 77.175288 BFGS: 91 09:09:56 -376.140061 77.715051 BFGS: 92 09:09:56 -376.632079 78.249650 BFGS: 93 09:09:56 -377.123059 78.779581 BFGS: 94 09:09:56 -377.613768 79.308363 BFGS: 95 09:09:56 -378.104660 79.839129 BFGS: 96 09:09:56 -378.596715 80.364957 BFGS: 97 09:09:56 -379.089994 80.906036 BFGS: 98 09:09:56 -379.584501 81.443421 BFGS: 99 09:09:56 -380.082494 81.998662 BFGS: 100 09:09:56 -380.582206 82.545102 BFGS: 101 09:09:57 -381.085087 83.122940 BFGS: 102 09:09:57 -381.590760 83.700943 BFGS: 103 09:09:57 -382.098470 84.295277 BFGS: 104 09:09:57 -382.611005 84.916614 BFGS: 105 09:09:57 -383.131527 85.568530 BFGS: 106 09:09:57 -383.663883 86.255302 BFGS: 107 09:09:57 -384.212984 86.972553 BFGS: 108 09:09:57 -384.785201 87.733411 BFGS: 109 09:09:57 -385.388299 88.536410 BFGS: 110 09:09:58 -386.032754 89.386455 BFGS: 111 09:09:58 -386.734111 90.298077 BFGS: 112 09:09:58 -387.517170 91.297337 BFGS: 113 09:09:58 -388.408110 92.324493 BFGS: 114 09:09:58 -389.453828 93.454461 BFGS: 115 09:09:58 -390.727202 94.681320 BFGS: 116 09:09:58 -392.349126 96.051001 BFGS: 117 09:09:58 -394.517849 97.573835 BFGS: 118 09:09:59 -397.122536 99.048007 BFGS: 119 09:09:59 -400.080868 100.390492 BFGS: 120 09:09:59 -403.222562 101.664039 BFGS: 121 09:09:59 -405.825838 103.075982 BFGS: 122 09:09:59 -406.804305 104.094230 BFGS: 123 09:09:59 -407.634804 104.428026 BFGS: 124 09:09:59 -408.461982 104.495923 BFGS: 125 09:09:59 -409.274280 104.624174 BFGS: 126 09:09:59 -410.066443 104.778646 BFGS: 127 09:09:59 -410.839358 104.983543 BFGS: 128 09:09:59 -411.594603 105.186224 BFGS: 129 09:10:00 -412.335396 105.405194 BFGS: 130 09:10:00 -413.064825 105.621322 BFGS: 131 09:10:00 -413.784855 105.848239 BFGS: 132 09:10:00 -414.497989 106.078466 BFGS: 133 09:10:00 -415.206892 106.314152 BFGS: 134 09:10:00 -415.915123 106.556864 BFGS: 135 09:10:00 -416.623526 106.781742 BFGS: 136 09:10:00 -417.330805 107.013680 BFGS: 137 09:10:00 -418.037147 107.267878 BFGS: 138 09:10:00 -418.743775 107.527689 BFGS: 139 09:10:01 -419.451575 107.779702 BFGS: 140 09:10:01 -420.161660 108.049862 BFGS: 141 09:10:01 -420.876582 108.325376 BFGS: 142 09:10:01 -421.598407 108.620937 BFGS: 143 09:10:01 -422.327795 108.925586 BFGS: 144 09:10:01 -423.068792 109.212056 BFGS: 145 09:10:01 -423.820856 109.532474 BFGS: 146 09:10:01 -424.586403 109.863532 BFGS: 147 09:10:01 -425.368240 110.218072 BFGS: 148 09:10:01 -426.170216 110.584289 BFGS: 149 09:10:02 -426.993970 110.976484 BFGS: 150 09:10:02 -427.842359 111.385116 BFGS: 151 09:10:02 -428.718307 111.816878 BFGS: 152 09:10:02 -429.624391 112.266490 BFGS: 153 09:10:02 -430.564248 112.737267 BFGS: 154 09:10:02 -431.538264 113.224866 BFGS: 155 09:10:03 -432.547938 113.725569 BFGS: 156 09:10:03 -433.593898 114.239337 BFGS: 157 09:10:03 -434.676390 114.760963 BFGS: 158 09:10:03 -435.793662 115.286692 BFGS: 159 09:10:03 -436.944663 115.812673 BFGS: 160 09:10:03 -438.127075 116.339728 BFGS: 161 09:10:03 -439.338282 116.847151 BFGS: 162 09:10:04 -440.575802 117.348858 BFGS: 163 09:10:04 -441.836583 117.828385 BFGS: 164 09:10:04 -443.118189 118.291517 BFGS: 165 09:10:04 -444.418493 118.728672 BFGS: 166 09:10:04 -445.735113 119.147642 BFGS: 167 09:10:04 -447.066774 119.527987 BFGS: 168 09:10:04 -448.412144 119.898804 BFGS: 169 09:10:04 -449.769830 120.219457 BFGS: 170 09:10:05 -451.140290 120.523793 BFGS: 171 09:10:05 -452.523598 120.796761 BFGS: 172 09:10:05 -453.918889 121.024177 BFGS: 173 09:10:05 -455.326660 121.243118 BFGS: 174 09:10:05 -456.747070 121.424735 BFGS: 175 09:10:06 -458.179031 121.577916 BFGS: 176 09:10:06 -459.621981 121.692215 BFGS: 177 09:10:06 -461.078317 121.795136 BFGS: 178 09:10:06 -462.545630 121.857083 BFGS: 179 09:10:07 -464.026646 121.899825 BFGS: 180 09:10:07 -465.520024 121.906741 BFGS: 181 09:10:07 -467.026655 121.893384 BFGS: 182 09:10:07 -468.545667 121.846710 BFGS: 183 09:10:07 -470.077568 121.777026 BFGS: 184 09:10:08 -471.621590 121.675647 BFGS: 185 09:10:08 -473.178390 121.549529 BFGS: 186 09:10:08 -474.749725 121.407479 BFGS: 187 09:10:08 -476.338562 121.221789 BFGS: 188 09:10:08 -477.934087 120.989938 BFGS: 189 09:10:09 -479.544655 120.763037 BFGS: 190 09:10:09 -481.160830 120.472906 BFGS: 191 09:10:09 -482.790378 120.195662 BFGS: 192 09:10:09 -484.426696 119.828142 BFGS: 193 09:10:09 -486.078542 119.503364 BFGS: 194 09:10:09 -487.729639 119.073995 BFGS: 195 09:10:10 -489.394020 118.687250 BFGS: 196 09:10:10 -491.056213 118.199642 BFGS: 197 09:10:10 -492.731974 117.756286 BFGS: 198 09:10:10 -494.401279 117.192606 BFGS: 199 09:10:10 -496.086016 116.705073 BFGS: 200 09:10:11 -497.757859 116.059921 BFGS: 201 09:10:11 -499.451706 115.549282 BFGS: 202 09:10:11 -501.115918 114.771599 BFGS: 203 09:10:11 -502.831114 114.362766 BFGS: 204 09:10:11 -504.365533 112.417279 BFGS: 205 09:10:12 -506.032790 111.348460 BFGS: 206 09:10:12 -507.743234 110.645504 BFGS: 207 09:10:12 -509.452282 109.879747 BFGS: 208 09:10:12 -511.151301 109.085466 BFGS: 209 09:10:13 -512.848046 108.267199 BFGS: 210 09:10:13 -514.534303 107.430274 BFGS: 211 09:10:13 -516.213481 106.565007 BFGS: 212 09:10:13 -517.881683 105.676639 BFGS: 213 09:10:14 -519.540626 104.767176 BFGS: 214 09:10:14 -521.187526 103.837548 BFGS: 215 09:10:14 -522.823225 102.890700 BFGS: 216 09:10:14 -524.447174 101.928262 BFGS: 217 09:10:14 -526.057376 100.952731 BFGS: 218 09:10:15 -527.653934 99.966174 BFGS: 219 09:10:15 -529.236301 98.972576 BFGS: 220 09:10:15 -530.803854 97.974918 BFGS: 221 09:10:15 -532.356803 96.976355 BFGS: 222 09:10:16 -533.894777 95.979888 BFGS: 223 09:10:16 -535.423203 94.986721 BFGS: 224 09:10:16 -536.935527 93.993858 BFGS: 225 09:10:16 -538.433628 93.017296 BFGS: 226 09:10:17 -539.918454 92.052091 BFGS: 227 09:10:17 -541.390653 91.102153 BFGS: 228 09:10:17 -542.851835 90.167836 BFGS: 229 09:10:18 -544.302559 89.249875 BFGS: 230 09:10:18 -545.744918 88.348700 BFGS: 231 09:10:18 -547.179502 87.463539 BFGS: 232 09:10:18 -548.612448 86.590522 BFGS: 233 09:10:18 -550.038582 85.728867 BFGS: 234 09:10:19 -551.459963 84.887117 BFGS: 235 09:10:19 -552.878084 84.058232 BFGS: 236 09:10:19 -554.293607 83.242484 BFGS: 237 09:10:20 -555.707593 82.439090 BFGS: 238 09:10:20 -557.120848 81.646602 BFGS: 239 09:10:20 -558.534851 80.865947 BFGS: 240 09:10:20 -559.948742 80.089806 BFGS: 241 09:10:21 -561.364440 79.325723 BFGS: 242 09:10:21 -562.791846 78.560143 BFGS: 243 09:10:21 -564.203943 77.795098 BFGS: 244 09:10:21 -565.642681 77.062511 BFGS: 245 09:10:21 -567.052981 76.289369 BFGS: 246 09:10:22 -568.506647 75.592153 BFGS: 247 09:10:22 -569.915184 74.787239 BFGS: 248 09:10:22 -571.410639 74.171051 BFGS: 249 09:10:22 -573.190507 73.899139 BFGS: 250 09:10:23 -574.628238 73.033923 BFGS: 251 09:10:23 -576.074054 72.323466 BFGS: 252 09:10:23 -577.534712 71.606739 BFGS: 253 09:10:23 -578.969092 70.878210 BFGS: 254 09:10:24 -580.364797 70.089821 BFGS: 255 09:10:24 -581.890925 69.347765 BFGS: 256 09:10:24 -583.475642 68.548693 BFGS: 257 09:10:24 -584.941518 67.831175 BFGS: 258 09:10:25 -586.346411 66.984372 BFGS: 259 09:10:25 -587.921521 66.136708 BFGS: 260 09:10:25 -589.583394 65.103278 BFGS: 261 09:10:25 -591.072963 64.437581 BFGS: 262 09:10:26 -592.678637 63.507353 BFGS: 263 09:10:26 -594.241150 62.690081 BFGS: 264 09:10:26 -595.749217 62.050693 BFGS: 265 09:10:27 -597.379377 61.194583 BFGS: 266 09:10:27 -598.953194 60.435875 BFGS: 267 09:10:27 -600.487535 59.809673 BFGS: 268 09:10:27 -602.093033 59.068210 BFGS: 269 09:10:27 -603.689822 58.349539 BFGS: 270 09:10:28 -605.261653 57.635590 BFGS: 271 09:10:28 -606.848126 57.038839 BFGS: 272 09:10:28 -608.443138 56.378966 BFGS: 273 09:10:28 -610.047054 55.743963 BFGS: 274 09:10:28 -611.659116 55.109341 BFGS: 275 09:10:29 -613.280103 54.479435 BFGS: 276 09:10:29 -614.910216 53.850976 BFGS: 277 09:10:29 -616.549126 53.230408 BFGS: 278 09:10:29 -618.197676 52.606630 BFGS: 279 09:10:30 -619.855984 51.986239 BFGS: 280 09:10:30 -621.525830 51.361770 BFGS: 281 09:10:30 -623.203496 50.742812 BFGS: 282 09:10:30 -624.890726 50.128922 BFGS: 283 09:10:31 -626.587574 49.515781 BFGS: 284 09:10:31 -628.294435 48.905421 BFGS: 285 09:10:31 -630.013437 48.288293 BFGS: 286 09:10:31 -631.741794 47.680564 BFGS: 287 09:10:32 -633.479327 47.072157 BFGS: 288 09:10:32 -635.227177 46.473231 BFGS: 289 09:10:32 -636.986955 45.858969 BFGS: 290 09:10:32 -638.756487 45.252686 BFGS: 291 09:10:33 -640.536070 44.651958 BFGS: 292 09:10:33 -642.326300 44.052667 BFGS: 293 09:10:33 -644.126095 43.454000 BFGS: 294 09:10:34 -645.936851 42.864713 BFGS: 295 09:10:34 -647.758436 42.273940 BFGS: 296 09:10:34 -649.590285 41.684820 BFGS: 297 09:10:34 -651.432668 41.099293 BFGS: 298 09:10:34 -653.285633 40.515693 BFGS: 299 09:10:35 -655.148990 39.939705 BFGS: 300 09:10:35 -657.023224 39.360419 BFGS: 301 09:10:35 -658.908617 38.785811 BFGS: 302 09:10:35 -660.805700 38.206554 BFGS: 303 09:10:36 -662.713079 37.633502 BFGS: 304 09:10:36 -664.631899 37.052957 BFGS: 305 09:10:36 -666.562231 36.481902 BFGS: 306 09:10:37 -668.502442 35.909090 BFGS: 307 09:10:37 -670.453705 35.346425 BFGS: 308 09:10:37 -672.415784 35.158364 BFGS: 309 09:10:37 -674.389268 35.410150 BFGS: 310 09:10:38 -676.375216 35.658034 BFGS: 311 09:10:38 -678.372141 35.896665 BFGS: 312 09:10:38 -680.380000 36.139410 BFGS: 313 09:10:38 -682.401077 36.385468 BFGS: 314 09:10:39 -684.432271 36.617158 BFGS: 315 09:10:39 -686.474214 36.847682 BFGS: 316 09:10:39 -688.527040 37.076740 BFGS: 317 09:10:39 -690.590942 37.316711 BFGS: 318 09:10:39 -692.666511 37.542821 BFGS: 319 09:10:39 -694.752724 37.767448 BFGS: 320 09:10:40 -696.849659 37.997295 BFGS: 321 09:10:40 -698.958135 38.218490 BFGS: 322 09:10:40 -701.076701 38.436483 BFGS: 323 09:10:40 -703.206371 38.662682 BFGS: 324 09:10:40 -705.347265 38.887909 BFGS: 325 09:10:41 -707.498959 39.107924 BFGS: 326 09:10:41 -709.661896 39.320575 BFGS: 327 09:10:41 -711.834029 39.535388 BFGS: 328 09:10:42 -714.016580 39.737332 BFGS: 329 09:10:42 -716.208414 39.946596 BFGS: 330 09:10:42 -718.410676 40.141059 BFGS: 331 09:10:42 -720.621464 40.330187 BFGS: 332 09:10:42 -722.841236 40.515485 BFGS: 333 09:10:43 -725.069285 40.695205 BFGS: 334 09:10:43 -727.306106 40.878676 BFGS: 335 09:10:43 -729.552701 41.060849 BFGS: 336 09:10:43 -731.805546 41.231139 BFGS: 337 09:10:44 -734.064979 41.387916 BFGS: 338 09:10:44 -736.330458 41.536593 BFGS: 339 09:10:44 -738.602046 41.678808 BFGS: 340 09:10:44 -740.878606 41.812238 BFGS: 341 09:10:45 -743.160575 41.949269 BFGS: 342 09:10:45 -745.446934 42.076069 BFGS: 343 09:10:45 -747.736715 42.183260 BFGS: 344 09:10:45 -750.029478 42.291330 BFGS: 345 09:10:45 -752.324553 42.378291 BFGS: 346 09:10:45 -754.620687 42.453663 BFGS: 347 09:10:46 -756.917791 42.518183 BFGS: 348 09:10:46 -759.214853 42.570410 BFGS: 349 09:10:46 -761.511949 42.622260 BFGS: 350 09:10:46 -763.808079 42.649615 BFGS: 351 09:10:47 -766.102001 42.664187 BFGS: 352 09:10:47 -768.394321 42.672324 BFGS: 353 09:10:47 -770.684371 42.660136 BFGS: 354 09:10:47 -772.970640 42.646357 BFGS: 355 09:10:47 -775.253650 42.618554 BFGS: 356 09:10:47 -777.531627 42.561349 BFGS: 357 09:10:48 -779.803865 42.506970 BFGS: 358 09:10:48 -782.069729 42.417344 BFGS: 359 09:10:48 -784.327976 42.310710 BFGS: 360 09:10:49 -786.577471 42.186297 BFGS: 361 09:10:49 -788.817654 42.044026 BFGS: 362 09:10:49 -791.047857 41.897804 BFGS: 363 09:10:49 -793.266411 41.717633 BFGS: 364 09:10:49 -795.473984 41.528786 BFGS: 365 09:10:50 -797.668380 41.308397 BFGS: 366 09:10:50 -799.849028 41.067890 BFGS: 367 09:10:50 -802.015399 40.806531 BFGS: 368 09:10:50 -804.165539 40.522955 BFGS: 369 09:10:50 -806.299479 40.217554 BFGS: 370 09:10:51 -808.415183 39.888209 BFGS: 371 09:10:51 -810.512538 39.536355 BFGS: 372 09:10:51 -812.590207 39.160150 BFGS: 373 09:10:51 -814.646880 38.758121 BFGS: 374 09:10:52 -816.683308 38.370696 BFGS: 375 09:10:52 -818.697019 37.919284 BFGS: 376 09:10:52 -820.686378 37.441171 BFGS: 377 09:10:53 -822.650430 36.957286 BFGS: 378 09:10:53 -824.588122 36.423672 BFGS: 379 09:10:53 -826.497640 35.861372 BFGS: 380 09:10:53 -828.377998 35.279897 BFGS: 381 09:10:54 -830.227724 34.657406 BFGS: 382 09:10:54 -832.044741 34.004007 BFGS: 383 09:10:54 -833.828574 33.316489 BFGS: 384 09:10:55 -835.576492 32.599773 BFGS: 385 09:10:55 -837.290448 31.859811 BFGS: 386 09:10:55 -838.962709 31.076044 BFGS: 387 09:10:55 -840.600020 30.271670 BFGS: 388 09:10:55 -842.189403 29.439709 BFGS: 389 09:10:56 -843.745966 28.533324 BFGS: 390 09:10:56 -845.242747 27.617772 BFGS: 391 09:10:56 -846.710686 26.621406 BFGS: 392 09:10:56 -848.109162 25.636034 BFGS: 393 09:10:57 -849.476454 24.570356 BFGS: 394 09:10:57 -850.775303 23.496914 BFGS: 395 09:10:57 -852.031357 22.353847 BFGS: 396 09:10:58 -853.222483 21.183086 BFGS: 397 09:10:58 -854.360268 19.963745 BFGS: 398 09:10:58 -855.434120 18.712501 BFGS: 399 09:10:59 -856.447458 17.393581 BFGS: 400 09:10:59 -857.392924 16.029751 BFGS: 401 09:10:59 -858.271718 15.802023 BFGS: 402 09:11:00 -859.079306 16.099404 BFGS: 403 09:11:00 -859.815168 16.353316 BFGS: 404 09:11:00 -860.475577 16.678981 BFGS: 405 09:11:00 -861.059501 16.961246 BFGS: 406 09:11:01 -861.562893 17.309337 BFGS: 407 09:11:01 -861.984506 17.609629 BFGS: 408 09:11:01 -862.321601 17.987802 BFGS: 409 09:11:01 -862.574210 18.292028 BFGS: 410 09:11:02 -862.739754 18.718842 BFGS: 411 09:11:02 -862.822597 18.933365 BFGS: 412 09:11:02 -862.847831 19.288953 BFGS: 413 09:11:03 -862.912732 19.222378 BFGS: 414 09:11:03 -863.028333 19.684394 BFGS: 415 09:11:03 -863.178890 19.413687 BFGS: 416 09:11:03 -863.355098 18.875245 BFGS: 417 09:11:04 -863.542981 17.675136 BFGS: 418 09:11:04 -863.725865 15.560760 BFGS: 419 09:11:04 -863.869458 12.984107 BFGS: 420 09:11:04 -864.054457 9.320581 BFGS: 421 09:11:05 -864.269897 4.675185 BFGS: 422 09:11:05 -864.401722 1.748293 BFGS: 423 09:11:05 -864.456839 1.061796 BFGS: 424 09:11:06 -864.479574 1.053305 BFGS: 425 09:11:06 -864.491512 1.132796 BFGS: 426 09:11:06 -864.495970 0.988446 BFGS: 427 09:11:07 -864.497074 0.809646 BFGS: 428 09:11:07 -864.497639 0.691564 BFGS: 429 09:11:07 -864.498704 0.516281 BFGS: 430 09:11:07 -864.500280 0.336478 BFGS: 431 09:11:08 -864.501928 0.245002 BFGS: 432 09:11:08 -864.502855 0.280101 BFGS: 433 09:11:08 -864.503347 0.352156 BFGS: 434 09:11:09 -864.503983 0.426921 BFGS: 435 09:11:09 -864.505333 0.512357 BFGS: 436 09:11:09 -864.507443 0.514899 BFGS: 437 09:11:10 -864.510688 0.344508 BFGS: 438 09:11:10 -864.512268 0.128429 BFGS: 439 09:11:10 -864.512605 0.016726 BFGS: 440 09:11:11 -864.512625 0.002353 BFGS: 441 09:11:11 -864.512626 0.001990 BFGS: 442 09:11:11 -864.512626 0.000283 BFGS: 443 09:11:11 -864.512626 0.000070 BFGS: 444 09:11:12 -864.512626 0.000027 BFGS: 445 09:11:12 -864.512626 0.000001 BFGS: 446 09:11:13 -864.512626 0.000000 BFGS: 447 09:11:13 -864.512626 0.000000 Minimization converged after 447 steps. Maximum force component: 1.034350423639131e-08 eV/Angstrom Maximum stress component: 3.2816019310161824e-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 3.15247961e-32] [8.56808881e-01 1.43191119e-01 0.00000000e+00] [8.56808881e-01 7.13617761e-01 0.00000000e+00] [2.86382239e-01 1.43191119e-01 0.00000000e+00] [3.76736170e-01 6.23263830e-01 2.83959761e-34] [3.76736170e-01 7.53472339e-01 7.15448474e-34] [2.46527661e-01 6.23263830e-01 1.13924457e-34] [6.23263830e-01 3.76736170e-01 0.00000000e+00] [6.23263830e-01 2.46527661e-01 0.00000000e+00] [7.53472339e-01 3.76736170e-01 0.00000000e+00] [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 1.37472998e-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 1.42816261e-32 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([[9.966223735195046, 1.8941292268779098e-17, -1.4635054128754987e-36], [-4.983111867597523, 8.631002934478344, 3.672986293386627e-36], [-4.49381421461089e-35, -2.0940371353875187e-35, 2.1166092979736697]]) forces = [[ 8.26975074e-11 -4.77454282e-11 4.45256087e-30] [-1.57324544e-26 9.54908564e-11 3.25409360e-47] [-8.26975074e-11 -4.77454282e-11 4.45256087e-30] [-8.26975074e-11 4.77454282e-11 -8.90512174e-30] [ 1.57324544e-26 -9.54908564e-11 -3.25409360e-47] [ 8.26975074e-11 4.77454282e-11 4.12662565e-48] [-1.47649293e-09 8.52453593e-10 5.07313095e-46] [-4.07147944e-25 -1.70490719e-09 -5.80990450e-46] [ 1.47649293e-09 8.52453593e-10 7.36773551e-47] [ 1.47649293e-09 -8.52453593e-10 -5.07313095e-46] [ 1.49527099e-25 1.70490719e-09 5.80990450e-46] [-1.47649293e-09 -8.52453593e-10 -1.78102435e-29] [ 8.95773743e-09 -5.17175212e-09 7.12409739e-29] [ 3.01782047e-25 1.03435042e-08 5.34307305e-29] [-8.95773743e-09 -5.17175212e-09 -4.46993268e-46] [-8.95773743e-09 5.17175212e-09 6.90146935e-29] [-3.01782047e-25 -1.03435042e-08 -4.45256087e-29] [ 8.95773743e-09 5.17175212e-09 4.46993268e-46] [ 6.92519333e-09 1.30890406e-26 -6.52950035e-09] [-3.46259667e-09 5.99739335e-09 -6.52950035e-09] [-3.46259667e-09 -5.99739335e-09 -6.52950035e-09] [ 3.46259667e-09 -5.99739335e-09 6.52950035e-09] [-6.92519333e-09 -1.30164149e-26 6.52950035e-09] [ 3.46259667e-09 5.99739335e-09 6.52950035e-09] [ 3.98594418e-10 5.49624819e-09 3.23718704e-09] [-4.95918776e-09 -2.40293120e-09 3.23718704e-09] [ 4.56059335e-09 -3.09331698e-09 3.23718704e-09] [-4.56059335e-09 -3.09331698e-09 -3.23718704e-09] [-3.98594418e-10 5.49624819e-09 -3.23718704e-09] [ 4.95918776e-09 -2.40293120e-09 -3.23718704e-09] [-3.98594418e-10 -5.49624819e-09 -3.23718704e-09] [ 4.95918776e-09 2.40293120e-09 -3.23718704e-09] [-4.56059335e-09 3.09331698e-09 -3.23718704e-09] [ 4.56059335e-09 3.09331698e-09 3.23718704e-09] [ 3.98594418e-10 -5.49624819e-09 3.23718704e-09] [-4.95918776e-09 2.40293120e-09 3.23718704e-09]] stress = [ 1.97757290e-11 1.97757290e-11 -3.28160193e-10 1.15150864e-31 7.97788590e-31 -7.65832537e-27] energy per atom = -24.014239610183488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0