element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_ab3c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9086', '1.1172017', '0.98455548', '77.5773', '0.010641679', '0.53360505', '0.60744634', '0.31325195', '0.6755573', '0.64374429', '0.65354344', '0.64086801', '0.21786432', '0.017112973', '0.27397605', '0.0079509819', '0.99712168', '0.7624509', '0.31369043', '0.13088159', '0.4325114'] Parameter values for parameter set 1: ['7.0564', '1.1713622', '0.96143926', '63.6435', '0.057988248', '0.78805242', '0.79734722', '0.078012218', '0.44051735', '0.42118786', '0.057064074', '0.79602423', '0.30396283', '0.30104058', '0.23891328', '0.20477451', '0.99884839', '0.78050211', '0.39343957', '0.1821394', '0.36887475'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.01064168 0. ] [0. 0.53360505 0.5 ] [0.39255366 0.31325195 0.3244427 ] [0.35625571 0.65354344 0.35913199] [0.78213568 0.01711297 0.72602395] [0.99204902 0.99712168 0.2375491 ] [0.68630957 0.13088159 0.5674886 ]] spacegroup = 5 cell = [[6.9086, 0, 0], [0, 7.7183, 0], [1.4632400856022, 0, 6.6426479706429]] ========================================= Step Time Energy fmax BFGS: 0 15:48:15 -116.612179 24.831229 BFGS: 1 15:48:16 -130.035925 20.788684 BFGS: 2 15:48:16 -140.705823 17.658935 BFGS: 3 15:48:17 -148.654955 16.218169 BFGS: 4 15:48:18 -155.662942 13.548789 BFGS: 5 15:48:18 -160.823693 9.675904 BFGS: 6 15:48:18 -164.503734 8.401003 BFGS: 7 15:48:18 -167.619247 5.616807 BFGS: 8 15:48:18 -170.336393 4.676727 BFGS: 9 15:48:18 -172.279128 3.901289 BFGS: 10 15:48:19 -174.036463 4.749462 BFGS: 11 15:48:19 -175.504869 5.243959 BFGS: 12 15:48:19 -176.774534 5.654784 BFGS: 13 15:48:19 -177.878858 5.883103 BFGS: 14 15:48:19 -178.866418 6.018516 BFGS: 15 15:48:19 -179.797443 6.322109 BFGS: 16 15:48:19 -180.715596 6.614380 BFGS: 17 15:48:19 -181.643330 6.894641 BFGS: 18 15:48:19 -182.587913 7.169973 BFGS: 19 15:48:19 -183.547214 7.447730 BFGS: 20 15:48:19 -184.516605 7.732430 BFGS: 21 15:48:19 -185.489434 8.024255 BFGS: 22 15:48:19 -186.464049 8.325624 BFGS: 23 15:48:19 -187.439464 8.637897 BFGS: 24 15:48:19 -188.415791 8.957759 BFGS: 25 15:48:19 -189.391098 9.494751 BFGS: 26 15:48:19 -190.366678 10.920365 BFGS: 27 15:48:19 -191.339990 12.498694 BFGS: 28 15:48:19 -192.309084 14.235265 BFGS: 29 15:48:19 -193.274781 16.154492 BFGS: 30 15:48:19 -194.236608 18.266812 BFGS: 31 15:48:19 -195.193993 20.582662 BFGS: 32 15:48:19 -196.143795 23.107016 BFGS: 33 15:48:20 -197.086156 25.834783 BFGS: 34 15:48:20 -198.013480 28.711907 BFGS: 35 15:48:20 -198.922918 31.673603 BFGS: 36 15:48:20 -199.818844 34.635101 BFGS: 37 15:48:20 -200.710783 37.523467 BFGS: 38 15:48:20 -201.612267 40.283232 BFGS: 39 15:48:20 -202.535939 42.933900 BFGS: 40 15:48:20 -203.469437 45.499568 BFGS: 41 15:48:20 -204.412039 48.068996 BFGS: 42 15:48:20 -205.357181 50.704619 BFGS: 43 15:48:20 -206.303422 53.421687 BFGS: 44 15:48:20 -207.246771 56.218052 BFGS: 45 15:48:20 -208.184159 59.081531 BFGS: 46 15:48:20 -209.112952 61.995151 BFGS: 47 15:48:20 -210.033101 64.943924 BFGS: 48 15:48:20 -210.947190 67.928297 BFGS: 49 15:48:21 -211.857422 70.949476 BFGS: 50 15:48:21 -212.766193 73.999949 BFGS: 51 15:48:21 -213.674154 77.068497 BFGS: 52 15:48:22 -214.580655 80.087970 BFGS: 53 15:48:22 -215.485932 82.977695 BFGS: 54 15:48:22 -216.389404 85.599819 BFGS: 55 15:48:22 -217.296947 87.901807 BFGS: 56 15:48:22 -218.215667 89.800000 BFGS: 57 15:48:22 -219.149657 91.416235 BFGS: 58 15:48:22 -220.098710 92.688509 BFGS: 59 15:48:22 -221.062538 93.807706 BFGS: 60 15:48:22 -222.038102 94.602817 BFGS: 61 15:48:22 -223.025945 95.321735 BFGS: 62 15:48:22 -224.022254 95.675174 BFGS: 63 15:48:23 -225.023754 95.995994 BFGS: 64 15:48:23 -226.029850 96.000105 BFGS: 65 15:48:23 -227.035810 95.949480 BFGS: 66 15:48:23 -228.048622 95.717047 BFGS: 67 15:48:23 -229.059692 95.412242 BFGS: 68 15:48:23 -230.079709 95.031944 BFGS: 69 15:48:24 -231.100208 94.569573 BFGS: 70 15:48:24 -232.128686 94.061772 BFGS: 71 15:48:25 -233.158022 93.473496 BFGS: 72 15:48:25 -234.191555 92.844866 BFGS: 73 15:48:25 -235.220675 92.145520 BFGS: 74 15:48:25 -236.250315 91.423519 BFGS: 75 15:48:26 -237.271166 90.635425 BFGS: 76 15:48:26 -238.288233 89.827363 BFGS: 77 15:48:27 -239.295073 88.964668 BFGS: 78 15:48:27 -240.295658 88.097653 BFGS: 79 15:48:28 -241.285544 87.169134 BFGS: 80 15:48:28 -242.272089 86.254401 BFGS: 81 15:48:29 -243.246754 85.279156 BFGS: 82 15:48:29 -244.220857 84.326656 BFGS: 83 15:48:30 -245.181260 83.313598 BFGS: 84 15:48:31 -246.145083 82.344866 BFGS: 85 15:48:31 -247.093699 81.314670 BFGS: 86 15:48:32 -248.048605 80.356174 BFGS: 87 15:48:32 -248.988387 79.334135 BFGS: 88 15:48:33 -249.936306 78.395334 BFGS: 89 15:48:33 -250.871269 77.410537 BFGS: 90 15:48:34 -251.814170 76.499994 BFGS: 91 15:48:34 -252.749377 76.490831 BFGS: 92 15:48:34 -253.691370 77.084731 BFGS: 93 15:48:34 -254.629644 77.857504 BFGS: 94 15:48:34 -255.571720 78.697947 BFGS: 95 15:48:34 -256.514526 79.689941 BFGS: 96 15:48:34 -257.461378 80.797961 BFGS: 97 15:48:34 -258.410007 82.049740 BFGS: 98 15:48:34 -259.361247 83.437394 BFGS: 99 15:48:34 -260.531595 84.705076 BFGS: 100 15:48:35 -261.565242 85.438810 BFGS: 101 15:48:35 -262.555764 86.245571 BFGS: 102 15:48:35 -263.545016 87.259034 BFGS: 103 15:48:35 -264.564255 88.226392 BFGS: 104 15:48:35 -265.597316 89.239776 BFGS: 105 15:48:35 -266.644915 90.254944 BFGS: 106 15:48:35 -267.700943 91.317586 BFGS: 107 15:48:35 -268.766088 92.400704 BFGS: 108 15:48:36 -269.839517 93.518388 BFGS: 109 15:48:36 -270.921247 94.662174 BFGS: 110 15:48:36 -272.007675 95.842364 BFGS: 111 15:48:36 -273.101132 97.042663 BFGS: 112 15:48:36 -274.198909 98.269628 BFGS: 113 15:48:36 -275.301635 99.511105 BFGS: 114 15:48:36 -276.406856 100.771792 BFGS: 115 15:48:37 -277.515290 102.045495 BFGS: 116 15:48:38 -278.623460 103.324572 BFGS: 117 15:48:38 -279.731540 104.623540 BFGS: 118 15:48:39 -280.836547 105.922122 BFGS: 119 15:48:40 -281.939844 107.248530 BFGS: 120 15:48:40 -283.039095 108.566300 BFGS: 121 15:48:41 -284.137486 109.913621 BFGS: 122 15:48:41 -285.233422 111.273080 BFGS: 123 15:48:42 -286.326440 112.650673 BFGS: 124 15:48:42 -287.416232 114.043540 BFGS: 125 15:48:43 -288.502336 115.452412 BFGS: 126 15:48:43 -289.584423 116.887407 BFGS: 127 15:48:43 -290.662857 118.335829 BFGS: 128 15:48:44 -291.740130 119.817095 BFGS: 129 15:48:44 -292.813650 121.312726 BFGS: 130 15:48:45 -293.883742 122.852987 BFGS: 131 15:48:45 -294.952339 124.404976 BFGS: 132 15:48:46 -296.019874 125.995595 BFGS: 133 15:48:46 -297.085762 127.606279 BFGS: 134 15:48:46 -298.149789 129.243284 BFGS: 135 15:48:46 -299.210177 130.902314 BFGS: 136 15:48:47 -300.268558 132.595506 BFGS: 137 15:48:47 -301.323448 134.315324 BFGS: 138 15:48:48 -302.377636 136.064115 BFGS: 139 15:48:48 -303.429022 137.843157 BFGS: 140 15:48:48 -304.476551 139.647139 BFGS: 141 15:48:48 -305.523786 141.476700 BFGS: 142 15:48:48 -306.568455 143.332879 BFGS: 143 15:48:48 -307.613745 145.213660 BFGS: 144 15:48:49 -308.658204 147.114130 BFGS: 145 15:48:49 -309.703502 149.026182 BFGS: 146 15:48:49 -310.751777 150.960279 BFGS: 147 15:48:50 -311.801808 152.902344 BFGS: 148 15:48:50 -312.855570 154.858604 BFGS: 149 15:48:51 -313.917129 156.805347 BFGS: 150 15:48:51 -314.986461 158.766647 BFGS: 151 15:48:52 -316.061507 160.735398 BFGS: 152 15:48:52 -317.150660 162.678121 BFGS: 153 15:48:53 -318.251411 164.621860 BFGS: 154 15:48:53 -319.366756 166.554079 BFGS: 155 15:48:54 -320.467447 168.388559 BFGS: 156 15:48:54 -321.570224 170.193994 BFGS: 157 15:48:55 -322.658972 171.895819 BFGS: 158 15:48:55 -323.750075 173.554951 BFGS: 159 15:48:56 -324.826257 175.114331 BFGS: 160 15:48:57 -325.905372 176.619748 BFGS: 161 15:48:57 -326.972550 178.053607 BFGS: 162 15:48:58 -328.042747 179.433458 BFGS: 163 15:48:59 -329.107969 180.756390 BFGS: 164 15:48:59 -330.176989 182.050011 BFGS: 165 15:49:00 -331.242985 183.269843 BFGS: 166 15:49:00 -332.312897 184.470134 BFGS: 167 15:49:00 -333.381613 185.613740 BFGS: 168 15:49:01 -334.453277 186.737636 BFGS: 169 15:49:01 -335.527767 187.824040 BFGS: 170 15:49:01 -336.605898 188.889980 BFGS: 171 15:49:01 -337.687186 189.918672 BFGS: 172 15:49:01 -338.772986 190.940085 BFGS: 173 15:49:01 -339.861025 191.923059 BFGS: 174 15:49:01 -340.957604 192.874079 BFGS: 175 15:49:01 -342.053199 193.825704 BFGS: 176 15:49:02 -343.159718 194.710598 BFGS: 177 15:49:02 -344.273233 195.597671 BFGS: 178 15:49:02 -345.397335 196.468899 BFGS: 179 15:49:02 -346.529968 197.223853 BFGS: 180 15:49:02 -347.677013 198.093244 BFGS: 181 15:49:02 -348.832337 198.744395 BFGS: 182 15:49:02 -350.001943 199.553204 BFGS: 183 15:49:02 -351.189026 200.093453 BFGS: 184 15:49:02 -352.395970 200.891923 BFGS: 185 15:49:02 -353.627356 201.231176 BFGS: 186 15:49:03 -354.881918 202.004631 BFGS: 187 15:49:03 -356.172089 202.198642 BFGS: 188 15:49:03 -357.489517 202.807583 BFGS: 189 15:49:03 -358.864641 202.906931 BFGS: 190 15:49:04 -360.270928 203.280578 BFGS: 191 15:49:04 -361.767590 203.292661 BFGS: 192 15:49:04 -363.301166 203.267404 BFGS: 193 15:49:05 -364.958493 203.241072 BFGS: 194 15:49:05 -366.687612 202.855974 BFGS: 195 15:49:05 -368.570573 202.580552 BFGS: 196 15:49:06 -370.504819 202.055983 BFGS: 197 15:49:06 -372.539686 201.359949 BFGS: 198 15:49:07 -374.569198 200.960034 BFGS: 199 15:49:07 -376.707722 199.725885 BFGS: 200 15:49:07 -378.869464 199.372223 BFGS: 201 15:49:08 -381.102584 197.940946 BFGS: 202 15:49:08 -383.397328 197.274068 BFGS: 203 15:49:09 -385.739945 195.770104 BFGS: 204 15:49:09 -388.164396 194.832411 BFGS: 205 15:49:10 -390.625889 193.258557 BFGS: 206 15:49:10 -393.178435 192.056632 BFGS: 207 15:49:11 -395.770909 190.466132 BFGS: 208 15:49:11 -398.446119 189.085031 BFGS: 209 15:49:12 -401.163534 187.425710 BFGS: 210 15:49:13 -403.964717 185.799131 BFGS: 211 15:49:13 -406.805870 183.980056 BFGS: 212 15:49:13 -409.739359 182.148518 BFGS: 213 15:49:14 -412.726481 180.157699 BFGS: 214 15:49:14 -415.817699 178.071925 BFGS: 215 15:49:15 -418.973524 175.919175 BFGS: 216 15:49:15 -422.277095 173.580148 BFGS: 217 15:49:16 -425.643286 171.290825 BFGS: 218 15:49:16 -429.217187 168.534588 BFGS: 219 15:49:17 -432.848575 165.902216 BFGS: 220 15:49:17 -436.736135 162.502628 BFGS: 221 15:49:18 -440.734744 159.309161 BFGS: 222 15:49:18 -445.038938 155.307027 BFGS: 223 15:49:18 -449.543603 151.559893 BFGS: 224 15:49:19 -454.352542 146.894189 BFGS: 225 15:49:19 -459.461589 142.494303 BFGS: 226 15:49:20 -464.828957 137.256907 BFGS: 227 15:49:20 -470.575174 131.886297 BFGS: 228 15:49:20 -476.614064 126.798968 BFGS: 229 15:49:21 -483.000980 119.419861 BFGS: 230 15:49:21 -490.668105 114.782476 BFGS: 231 15:49:22 -498.812159 105.453299 BFGS: 232 15:49:22 -507.568741 98.504092 BFGS: 233 15:49:22 -517.733643 89.976267 BFGS: 234 15:49:23 -527.491858 80.957811 BFGS: 235 15:49:23 -540.231951 73.554879 BFGS: 236 15:49:23 -550.058871 64.595368 BFGS: 237 15:49:24 -559.097493 61.923927 BFGS: 238 15:49:24 -566.080800 55.869476 BFGS: 239 15:49:25 -571.403832 53.556649 BFGS: 240 15:49:25 -574.685016 50.344807 BFGS: 241 15:49:26 -577.331664 48.058798 BFGS: 242 15:49:26 -579.300524 45.661143 BFGS: 243 15:49:26 -581.047107 43.397004 BFGS: 244 15:49:27 -582.456712 41.088377 BFGS: 245 15:49:27 -583.693968 38.703411 BFGS: 246 15:49:28 -584.687459 37.160645 BFGS: 247 15:49:29 -585.488923 36.809174 BFGS: 248 15:49:29 -585.884228 36.643825 BFGS: 249 15:49:30 -586.640014 37.986552 BFGS: 250 15:49:30 -587.342238 37.912957 BFGS: 251 15:49:31 -588.073517 37.720939 BFGS: 252 15:49:31 -588.790461 37.454690 BFGS: 253 15:49:31 -589.481107 37.137650 BFGS: 254 15:49:32 -590.139277 36.776253 BFGS: 255 15:49:32 -590.761142 36.373138 BFGS: 256 15:49:33 -591.347418 35.925372 BFGS: 257 15:49:33 -591.897138 35.432497 BFGS: 258 15:49:34 -592.412005 34.888338 BFGS: 259 15:49:35 -592.893297 34.289826 BFGS: 260 15:49:36 -593.342811 33.630861 BFGS: 261 15:49:36 -593.762164 32.913635 BFGS: 262 15:49:37 -594.153206 32.145670 BFGS: 263 15:49:37 -594.517825 31.570564 BFGS: 264 15:49:38 -594.860841 31.112518 BFGS: 265 15:49:38 -595.201259 30.622784 BFGS: 266 15:49:39 -595.605179 30.236356 BFGS: 267 15:49:39 -596.179679 29.924603 BFGS: 268 15:49:39 -596.918998 29.819564 BFGS: 269 15:49:40 -597.741527 29.952414 BFGS: 270 15:49:40 -598.608796 29.907051 BFGS: 271 15:49:41 -599.500906 29.635626 BFGS: 272 15:49:41 -600.401854 29.066120 BFGS: 273 15:49:41 -601.293815 28.100691 BFGS: 274 15:49:42 -602.142890 26.571364 BFGS: 275 15:49:42 -602.886958 24.218790 BFGS: 276 15:49:43 -603.316405 22.018965 BFGS: 277 15:49:43 -603.521511 21.389267 BFGS: 278 15:49:44 -603.674937 20.577327 BFGS: 279 15:49:44 -603.872714 19.860796 BFGS: 280 15:49:44 -604.033051 19.822571 BFGS: 281 15:49:45 -604.274820 19.553538 BFGS: 282 15:49:45 -604.533201 18.923942 BFGS: 283 15:49:46 -604.794719 18.468953 BFGS: 284 15:49:46 -605.052478 17.909548 BFGS: 285 15:49:47 -605.303375 17.445909 BFGS: 286 15:49:47 -605.536318 16.892450 BFGS: 287 15:49:47 -605.757775 16.362173 BFGS: 288 15:49:47 -605.967638 15.782018 BFGS: 289 15:49:48 -606.171760 15.221577 BFGS: 290 15:49:48 -606.371300 14.661307 BFGS: 291 15:49:48 -606.570310 14.121995 BFGS: 292 15:49:49 -606.769265 13.603305 BFGS: 293 15:49:49 -606.970305 13.108313 BFGS: 294 15:49:50 -607.173483 12.631385 BFGS: 295 15:49:50 -607.380058 12.179631 BFGS: 296 15:49:51 -607.589953 11.743403 BFGS: 297 15:49:51 -607.803408 11.331838 BFGS: 298 15:49:52 -608.020050 10.934068 BFGS: 299 15:49:52 -608.239918 10.555366 BFGS: 300 15:49:53 -608.462507 10.184847 BFGS: 301 15:49:53 -608.688100 9.832197 BFGS: 302 15:49:54 -608.915644 9.495063 BFGS: 303 15:49:54 -609.145776 9.170114 BFGS: 304 15:49:54 -609.377910 8.861945 BFGS: 305 15:49:55 -609.613167 8.570764 BFGS: 306 15:49:55 -609.851227 8.624702 BFGS: 307 15:49:55 -610.092813 8.937055 BFGS: 308 15:49:56 -610.338157 9.271196 BFGS: 309 15:49:56 -610.587416 9.602815 BFGS: 310 15:49:57 -610.841156 9.950608 BFGS: 311 15:49:57 -611.098682 10.321391 BFGS: 312 15:49:57 -611.362321 10.668485 BFGS: 313 15:49:58 -611.627245 11.077551 BFGS: 314 15:49:58 -611.898634 11.435941 BFGS: 315 15:49:58 -612.171453 11.868756 BFGS: 316 15:49:59 -612.449339 12.268617 BFGS: 317 15:49:59 -612.730827 12.714288 BFGS: 318 15:50:00 -613.017778 13.149963 BFGS: 319 15:50:00 -613.310086 13.602981 BFGS: 320 15:50:01 -613.609280 14.049855 BFGS: 321 15:50:01 -613.915944 14.498518 BFGS: 322 15:50:02 -614.231019 14.942750 BFGS: 323 15:50:02 -614.557082 15.362831 BFGS: 324 15:50:03 -614.892127 15.808008 BFGS: 325 15:50:04 -615.242198 16.186782 BFGS: 326 15:50:04 -615.597962 16.632195 BFGS: 327 15:50:04 -615.973341 16.939731 BFGS: 328 15:50:05 -616.349864 17.363512 BFGS: 329 15:50:05 -616.748714 17.623715 BFGS: 330 15:50:05 -617.150228 17.966477 BFGS: 331 15:50:06 -617.570729 18.205728 BFGS: 332 15:50:06 -617.999384 18.456598 BFGS: 333 15:50:06 -618.444214 18.693793 BFGS: 334 15:50:07 -618.900770 18.968744 BFGS: 335 15:50:07 -619.373392 19.213648 BFGS: 336 15:50:07 -619.863254 19.433677 BFGS: 337 15:50:08 -620.375905 19.625180 BFGS: 338 15:50:08 -620.923948 19.775774 BFGS: 339 15:50:09 -621.536646 19.878612 BFGS: 340 15:50:09 -622.295549 19.910923 BFGS: 341 15:50:09 -623.195747 19.849157 BFGS: 342 15:50:10 -624.280455 19.723669 BFGS: 343 15:50:10 -625.523076 19.552590 BFGS: 344 15:50:10 -626.853650 19.357100 BFGS: 345 15:50:10 -628.199092 19.149409 BFGS: 346 15:50:11 -629.462473 19.352485 BFGS: 347 15:50:11 -630.627456 20.114178 BFGS: 348 15:50:12 -631.726023 20.888049 BFGS: 349 15:50:12 -632.790946 21.724916 BFGS: 350 15:50:12 -633.825914 22.508734 BFGS: 351 15:50:13 -634.850852 23.310985 BFGS: 352 15:50:13 -635.853745 23.985971 BFGS: 353 15:50:14 -636.853474 24.670178 BFGS: 354 15:50:14 -637.834227 25.156341 BFGS: 355 15:50:14 -638.832112 25.781316 BFGS: 356 15:50:15 -639.810425 26.034496 BFGS: 357 15:50:15 -640.868694 26.889371 BFGS: 358 15:50:15 -641.889281 26.845412 BFGS: 359 15:50:16 -643.101505 28.205662 BFGS: 360 15:50:16 -644.263980 28.144691 BFGS: 361 15:50:16 -645.642119 29.012308 BFGS: 362 15:50:17 -647.079627 29.164397 BFGS: 363 15:50:17 -648.656969 29.347422 BFGS: 364 15:50:18 -650.317561 29.162869 BFGS: 365 15:50:18 -651.920591 28.844565 BFGS: 366 15:50:18 -653.428751 28.364376 BFGS: 367 15:50:19 -654.859613 27.851455 BFGS: 368 15:50:19 -656.221723 27.311891 BFGS: 369 15:50:19 -657.557089 26.812917 BFGS: 370 15:50:20 -658.893565 26.344516 BFGS: 371 15:50:20 -660.272285 25.917165 BFGS: 372 15:50:21 -661.703683 25.468463 BFGS: 373 15:50:21 -663.221115 24.992330 BFGS: 374 15:50:22 -664.799008 24.379528 BFGS: 375 15:50:22 -666.448134 23.704361 BFGS: 376 15:50:22 -668.068125 22.813426 BFGS: 377 15:50:23 -669.738465 22.010886 BFGS: 378 15:50:23 -671.184341 20.800579 BFGS: 379 15:50:23 -672.804390 20.214943 BFGS: 380 15:50:24 -673.977449 18.901534 BFGS: 381 15:50:24 -675.256106 18.033058 BFGS: 382 15:50:24 -676.339046 17.376637 BFGS: 383 15:50:25 -677.357734 16.675984 BFGS: 384 15:50:25 -678.075675 17.775350 BFGS: 385 15:50:26 -678.653781 17.757502 BFGS: 386 15:50:26 -679.314154 18.587288 BFGS: 387 15:50:26 -679.864642 19.432283 BFGS: 388 15:50:27 -680.383775 20.154193 BFGS: 389 15:50:27 -680.901362 20.777645 BFGS: 390 15:50:28 -681.431771 21.294959 BFGS: 391 15:50:28 -681.976817 21.728058 BFGS: 392 15:50:28 -682.535389 22.088881 BFGS: 393 15:50:29 -683.103924 22.388713 BFGS: 394 15:50:29 -683.681527 22.633298 BFGS: 395 15:50:30 -684.265732 22.828594 BFGS: 396 15:50:30 -684.854451 22.979083 BFGS: 397 15:50:31 -685.446433 23.087935 BFGS: 398 15:50:32 -686.039361 23.162275 BFGS: 399 15:50:32 -686.631752 23.199722 BFGS: 400 15:50:33 -687.223320 23.206387 BFGS: 401 15:50:33 -687.813264 23.179763 BFGS: 402 15:50:33 -688.400088 23.122536 BFGS: 403 15:50:34 -688.983334 23.028711 BFGS: 404 15:50:34 -689.562091 22.896517 BFGS: 405 15:50:35 -690.135062 22.718235 BFGS: 406 15:50:35 -690.703137 22.498893 BFGS: 407 15:50:35 -691.262067 22.220555 BFGS: 408 15:50:35 -691.817377 21.890727 BFGS: 409 15:50:35 -692.360378 21.483092 BFGS: 410 15:50:36 -692.892373 21.032011 BFGS: 411 15:50:36 -693.406167 20.465345 BFGS: 412 15:50:36 -693.911557 19.885442 BFGS: 413 15:50:36 -694.390536 19.098257 BFGS: 414 15:50:36 -694.872999 18.418483 BFGS: 415 15:50:37 -695.308029 17.318649 BFGS: 416 15:50:38 -695.738751 16.545581 BFGS: 417 15:50:38 -696.130356 15.809148 BFGS: 418 15:50:39 -696.506231 16.721966 BFGS: 419 15:50:39 -696.915649 16.697523 BFGS: 420 15:50:40 -697.391347 16.449629 BFGS: 421 15:50:40 -697.997965 15.448322 BFGS: 422 15:50:41 -698.643601 14.429887 BFGS: 423 15:50:41 -699.307379 13.294696 BFGS: 424 15:50:42 -700.084952 12.094520 BFGS: 425 15:50:42 -700.964769 11.882686 BFGS: 426 15:50:43 -701.757968 13.796363 BFGS: 427 15:50:43 -702.373950 15.144855 BFGS: 428 15:50:43 -703.014448 16.073897 BFGS: 429 15:50:44 -703.800741 16.663379 BFGS: 430 15:50:44 -704.890287 16.966264 BFGS: 431 15:50:44 -705.737085 16.808593 BFGS: 432 15:50:45 -706.377908 16.165298 BFGS: 433 15:50:45 -706.817824 15.289029 BFGS: 434 15:50:45 -707.197724 14.256305 BFGS: 435 15:50:45 -707.533659 13.222370 BFGS: 436 15:50:46 -707.850827 12.259047 BFGS: 437 15:50:46 -708.165864 11.950767 BFGS: 438 15:50:47 -708.485411 12.092802 BFGS: 439 15:50:47 -708.813874 12.268077 BFGS: 440 15:50:48 -709.152526 12.464849 BFGS: 441 15:50:48 -709.497702 12.660476 BFGS: 442 15:50:49 -709.850539 12.848627 BFGS: 443 15:50:49 -710.206205 13.024134 BFGS: 444 15:50:49 -710.566967 13.181794 BFGS: 445 15:50:50 -710.929788 13.316103 BFGS: 446 15:50:50 -711.293050 13.426289 BFGS: 447 15:50:51 -711.655979 13.512207 BFGS: 448 15:50:51 -712.017952 13.570726 BFGS: 449 15:50:52 -712.376992 13.601284 BFGS: 450 15:50:52 -712.733063 13.604732 BFGS: 451 15:50:53 -713.084984 13.575215 BFGS: 452 15:50:53 -713.431721 13.512010 BFGS: 453 15:50:54 -713.769711 13.415505 BFGS: 454 15:50:54 -714.098861 13.276074 BFGS: 455 15:50:54 -714.415157 13.092718 BFGS: 456 15:50:54 -714.710217 12.853599 BFGS: 457 15:50:55 -714.968225 12.537224 BFGS: 458 15:50:55 -715.113454 12.195311 BFGS: 459 15:50:55 -715.150719 12.122104 BFGS: 460 15:50:55 -715.208870 11.858340 BFGS: 461 15:50:56 -715.231197 11.566359 BFGS: 462 15:50:56 -715.244505 11.305658 BFGS: 463 15:50:57 -715.267346 10.790265 BFGS: 464 15:50:57 -715.286171 10.527967 BFGS: 465 15:50:57 -715.309003 10.086317 BFGS: 466 15:50:58 -715.324989 10.160213 BFGS: 467 15:50:58 -715.368331 9.871415 BFGS: 468 15:50:58 -715.409178 9.587875 BFGS: 469 15:50:59 -715.488636 8.703999 BFGS: 470 15:50:59 -715.610689 7.488054 BFGS: 471 15:50:59 -715.866410 5.858281 BFGS: 472 15:51:00 -716.273753 4.321419 BFGS: 473 15:51:00 -716.947156 3.943597 BFGS: 474 15:51:00 -717.696775 4.796217 BFGS: 475 15:51:01 -718.271381 4.300615 BFGS: 476 15:51:02 -718.674615 2.626803 BFGS: 477 15:51:02 -718.980737 2.791089 BFGS: 478 15:51:02 -719.233004 3.586712 BFGS: 479 15:51:03 -719.442091 3.588720 BFGS: 480 15:51:03 -719.616373 3.299862 BFGS: 481 15:51:03 -719.755809 2.408524 BFGS: 482 15:51:03 -719.861205 1.214816 BFGS: 483 15:51:04 -719.899736 0.561574 BFGS: 484 15:51:05 -719.905017 0.340487 BFGS: 485 15:51:05 -719.906915 0.203036 BFGS: 486 15:51:05 -719.907476 0.156854 BFGS: 487 15:51:05 -719.907714 0.120420 BFGS: 488 15:51:05 -719.907777 0.102993 BFGS: 489 15:51:05 -719.907793 0.111029 BFGS: 490 15:51:05 -719.907796 0.112370 BFGS: 491 15:51:06 -719.907799 0.112482 BFGS: 492 15:51:06 -719.907803 0.111436 BFGS: 493 15:51:07 -719.907814 0.109799 BFGS: 494 15:51:07 -719.907840 0.106856 BFGS: 495 15:51:07 -719.907902 0.102189 BFGS: 496 15:51:08 -719.908047 0.101924 BFGS: 497 15:51:08 -719.908318 0.101485 BFGS: 498 15:51:09 -719.908686 0.071488 BFGS: 499 15:51:09 -719.908935 0.029349 BFGS: 500 15:51:09 -719.909004 0.013602 BFGS: 501 15:51:10 -719.909013 0.005278 BFGS: 502 15:51:10 -719.909014 0.002643 BFGS: 503 15:51:11 -719.909014 0.000605 BFGS: 504 15:51:11 -719.909014 0.000137 BFGS: 505 15:51:12 -719.909014 0.000047 BFGS: 506 15:51:12 -719.909014 0.000022 BFGS: 507 15:51:12 -719.909014 0.000004 BFGS: 508 15:51:13 -719.909014 0.000002 BFGS: 509 15:51:13 -719.909014 0.000001 BFGS: 510 15:51:13 -719.909014 0.000001 BFGS: 511 15:51:14 -719.909014 0.000000 BFGS: 512 15:51:14 -719.909014 0.000000 BFGS: 513 15:51:14 -719.909014 0.000000 BFGS: 514 15:51:14 -719.909014 0.000000 BFGS: 515 15:51:14 -719.909014 0.000000 BFGS: 516 15:51:15 -719.909014 0.000000 BFGS: 517 15:51:15 -719.909014 0.000000 Minimization converged after 517 steps. Maximum force component: 7.631761815606389e-09 eV/Angstrom Maximum stress component: 5.37174984732994e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.42740892e-01 1.44462059e-32] [5.00000000e-01 8.42740892e-01 2.05452402e-17] [3.07887139e-16 4.45395127e-01 5.00000000e-01] [5.00000000e-01 9.45395127e-01 5.00000000e-01] [2.85465481e-01 2.74174464e-01 4.40401341e-01] [7.14534519e-01 2.74174464e-01 5.59598659e-01] [7.85465481e-01 7.74174464e-01 4.40401341e-01] [2.14534519e-01 7.74174464e-01 5.59598659e-01] [8.18899903e-01 8.29775446e-01 1.18459045e-01] [1.81100097e-01 8.29775446e-01 8.81540955e-01] [3.18899903e-01 3.29775446e-01 1.18459045e-01] [6.81100097e-01 3.29775446e-01 8.81540955e-01] [4.97290058e-01 7.75514776e-01 6.97603217e-01] [5.02709942e-01 7.75514776e-01 3.02396783e-01] [9.97290058e-01 2.75514776e-01 6.97603217e-01] [2.70994242e-03 2.75514776e-01 3.02396783e-01] [1.51174244e-01 9.86835042e-01 2.72562079e-01] [8.48825756e-01 9.86835042e-01 7.27437921e-01] [6.51174244e-01 4.86835042e-01 2.72562079e-01] [3.48825756e-01 4.86835042e-01 7.27437921e-01] [6.63393525e-01 1.23667262e-01 1.87171171e-01] [3.36606475e-01 1.23667262e-01 8.12828829e-01] [1.63393525e-01 6.23667262e-01 1.87171171e-01] [8.36606475e-01 6.23667262e-01 8.12828829e-01]] cellpar = Cell([[3.6801889202929323, 1.9108206147055726e-17, 0.3616174879408767], [1.0991951841596254e-17, 5.549201550193561, 7.715885083852789e-17], [0.3983169552011154, 4.978206673032854e-17, 4.0919864242228625]]) forces = [[ 8.93687009e-28 4.51170948e-10 6.27330465e-27] [ 8.93687009e-28 4.51170948e-10 6.27330465e-27] [-1.20491116e-26 -6.08290045e-09 -8.45796650e-26] [-1.20491116e-26 -6.08290045e-09 -8.45796650e-26] [ 1.40725306e-09 -1.22401919e-09 -2.77549813e-09] [-1.40725306e-09 -1.22401919e-09 2.77549813e-09] [ 1.40725306e-09 -1.22401919e-09 -2.77549813e-09] [-1.40725306e-09 -1.22401919e-09 2.77549813e-09] [ 2.97572480e-11 7.10768280e-11 3.55753243e-09] [-2.97572480e-11 7.10768280e-11 -3.55753243e-09] [ 2.97572480e-11 7.10768280e-11 3.55753243e-09] [-2.97572480e-11 7.10768280e-11 -3.55753243e-09] [-5.10261651e-09 5.47795168e-10 1.72960385e-09] [ 5.10261651e-09 5.47795168e-10 -1.72960385e-09] [-5.10261651e-09 5.47795168e-10 1.72960385e-09] [ 5.10261651e-09 5.47795168e-10 -1.72960385e-09] [-7.63176182e-09 3.79885407e-09 -5.15234171e-09] [ 7.63176182e-09 3.79885407e-09 5.15234171e-09] [-7.63176182e-09 3.79885407e-09 -5.15234171e-09] [ 7.63176182e-09 3.79885407e-09 5.15234171e-09] [ 3.56716374e-09 -3.77835666e-10 -1.22403788e-09] [-3.56716374e-09 -3.77835666e-10 1.22403788e-09] [ 3.56716374e-09 -3.77835666e-10 -1.22403788e-09] [-3.56716374e-09 -3.77835666e-10 1.22403788e-09]] stress = [ 3.13041175e-10 2.82298414e-10 5.37174985e-10 -5.16573013e-29 -8.98880064e-11 6.78050884e-28] energy per atom = -29.996208909562537 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.05798825 0. ] [0. 0.78805242 0.5 ] [0.20265278 0.07801222 0.55948265] [0.57881214 0.05706407 0.20397577] [0.69603717 0.30104058 0.76108672] [0.79522549 0.99884839 0.21949789] [0.60656043 0.1821394 0.63112525]] spacegroup = 5 cell = [[7.0564, 0, 0], [0, 8.2656, 0], [3.0119239771333, 0, 6.0790657543713]] ========================================= Step Time Energy fmax BFGS: 0 15:51:20 -122.977901 24.601878 BFGS: 1 15:51:20 -139.322366 19.219492 BFGS: 2 15:51:20 -150.444560 14.073015 BFGS: 3 15:51:20 -156.556631 14.599299 BFGS: 4 15:51:20 -161.551254 12.522613 BFGS: 5 15:51:20 -164.247819 8.108421 BFGS: 6 15:51:20 -167.048349 6.882324 BFGS: 7 15:51:20 -169.312977 5.211512 BFGS: 8 15:51:21 -171.260425 4.410666 BFGS: 9 15:51:21 -173.090861 4.076543 BFGS: 10 15:51:21 -174.512666 4.954782 BFGS: 11 15:51:21 -175.543597 5.499880 BFGS: 12 15:51:21 -176.454216 5.872511 BFGS: 13 15:51:21 -177.344527 6.139283 BFGS: 14 15:51:21 -178.233397 6.364862 BFGS: 15 15:51:21 -179.111917 6.540939 BFGS: 16 15:51:21 -179.968325 6.680980 BFGS: 17 15:51:21 -180.795177 6.776292 BFGS: 18 15:51:21 -181.587984 6.839245 BFGS: 19 15:51:21 -182.354530 6.876447 BFGS: 20 15:51:22 -183.101512 6.894303 BFGS: 21 15:51:22 -183.842490 6.895649 BFGS: 22 15:51:22 -184.584674 6.883653 BFGS: 23 15:51:22 -185.297514 6.831523 BFGS: 24 15:51:22 -185.998428 6.939667 BFGS: 25 15:51:22 -186.746739 7.041286 BFGS: 26 15:51:22 -187.469607 7.059223 BFGS: 27 15:51:22 -188.204421 7.059291 BFGS: 28 15:51:22 -188.941978 7.051010 BFGS: 29 15:51:22 -189.687617 7.039430 BFGS: 30 15:51:22 -190.431039 7.020436 BFGS: 31 15:51:22 -191.171699 6.995722 BFGS: 32 15:51:22 -191.908587 6.966021 BFGS: 33 15:51:22 -192.643311 6.923053 BFGS: 34 15:51:22 -193.375853 6.869609 BFGS: 35 15:51:23 -194.107074 6.803250 BFGS: 36 15:51:23 -194.838273 6.721161 BFGS: 37 15:51:23 -195.571431 6.625509 BFGS: 38 15:51:23 -196.307314 6.520189 BFGS: 39 15:51:23 -197.047360 6.405041 BFGS: 40 15:51:23 -197.786512 6.279748 BFGS: 41 15:51:23 -198.508635 6.155672 BFGS: 42 15:51:23 -199.211772 6.030268 BFGS: 43 15:51:23 -199.895187 5.936038 BFGS: 44 15:51:23 -200.565941 5.973204 BFGS: 45 15:51:23 -201.218808 5.995622 BFGS: 46 15:51:23 -201.858152 5.992723 BFGS: 47 15:51:23 -202.483657 5.970037 BFGS: 48 15:51:23 -203.098477 5.919740 BFGS: 49 15:51:23 -203.701617 5.849035 BFGS: 50 15:51:23 -204.290486 6.134313 BFGS: 51 15:51:23 -204.873314 6.643068 BFGS: 52 15:51:23 -205.446796 7.181250 BFGS: 53 15:51:23 -206.016875 7.728258 BFGS: 54 15:51:23 -206.581312 8.304452 BFGS: 55 15:51:23 -207.145345 8.898560 BFGS: 56 15:51:23 -207.753827 9.306094 BFGS: 57 15:51:23 -208.524229 8.625933 BFGS: 58 15:51:23 -209.307244 8.796239 BFGS: 59 15:51:23 -210.146682 9.214656 BFGS: 60 15:51:23 -210.986726 9.632601 BFGS: 61 15:51:23 -211.833404 10.038344 BFGS: 62 15:51:23 -212.692760 10.451177 BFGS: 63 15:51:23 -213.569846 10.878460 BFGS: 64 15:51:23 -214.469021 11.323585 BFGS: 65 15:51:23 -215.391734 11.781357 BFGS: 66 15:51:23 -216.337221 12.244449 BFGS: 67 15:51:23 -217.306767 12.683849 BFGS: 68 15:51:23 -218.301116 13.091158 BFGS: 69 15:51:23 -219.322531 13.454282 BFGS: 70 15:51:24 -220.374219 13.787052 BFGS: 71 15:51:24 -221.457465 14.092173 BFGS: 72 15:51:24 -222.575896 14.376834 BFGS: 73 15:51:24 -223.727446 14.657508 BFGS: 74 15:51:24 -224.912890 14.921319 BFGS: 75 15:51:24 -226.133629 15.168190 BFGS: 76 15:51:24 -227.392452 15.386139 BFGS: 77 15:51:24 -228.694449 15.582520 BFGS: 78 15:51:24 -230.042488 15.767891 BFGS: 79 15:51:24 -231.440970 15.944696 BFGS: 80 15:51:24 -232.891762 16.120123 BFGS: 81 15:51:24 -234.395746 16.292177 BFGS: 82 15:51:24 -235.960453 16.437674 BFGS: 83 15:51:24 -237.594816 16.548928 BFGS: 84 15:51:24 -239.295363 16.659457 BFGS: 85 15:51:24 -241.055674 16.749875 BFGS: 86 15:51:24 -242.868096 16.794696 BFGS: 87 15:51:24 -244.719934 16.784306 BFGS: 88 15:51:24 -246.607448 16.692055 BFGS: 89 15:51:24 -248.421491 16.673452 BFGS: 90 15:51:24 -250.190169 16.262050 BFGS: 91 15:51:24 -251.690484 15.903800 BFGS: 92 15:51:24 -253.145937 15.479450 BFGS: 93 15:51:24 -254.506394 15.126281 BFGS: 94 15:51:24 -255.809923 14.862870 BFGS: 95 15:51:24 -257.093658 14.708022 BFGS: 96 15:51:24 -258.368587 14.596206 BFGS: 97 15:51:24 -259.636649 14.523031 BFGS: 98 15:51:24 -260.906956 14.470296 BFGS: 99 15:51:24 -262.200501 14.436747 BFGS: 100 15:51:24 -263.543658 14.430712 BFGS: 101 15:51:24 -264.955094 14.456241 BFGS: 102 15:51:24 -266.456470 14.520698 BFGS: 103 15:51:24 -268.056600 14.616221 BFGS: 104 15:51:25 -269.769136 14.747366 BFGS: 105 15:51:25 -271.607112 14.922840 BFGS: 106 15:51:25 -273.552182 15.115734 BFGS: 107 15:51:25 -275.611175 15.343448 BFGS: 108 15:51:25 -277.778036 15.585050 BFGS: 109 15:51:25 -279.906924 15.817947 BFGS: 110 15:51:25 -282.009694 16.040131 BFGS: 111 15:51:25 -284.100409 16.238264 BFGS: 112 15:51:25 -286.188663 16.397418 BFGS: 113 15:51:25 -288.289256 16.506234 BFGS: 114 15:51:25 -290.420700 16.529328 BFGS: 115 15:51:25 -292.598706 16.364815 BFGS: 116 15:51:25 -294.850582 15.598343 BFGS: 117 15:51:25 -297.081093 14.134235 BFGS: 118 15:51:25 -299.176083 13.172831 BFGS: 119 15:51:25 -301.238507 12.727616 BFGS: 120 15:51:25 -303.307280 12.551703 BFGS: 121 15:51:25 -305.365013 12.184306 BFGS: 122 15:51:25 -307.288233 11.994248 BFGS: 123 15:51:25 -309.077198 12.530387 BFGS: 124 15:51:25 -310.759142 13.153747 BFGS: 125 15:51:25 -312.380317 13.690173 BFGS: 126 15:51:25 -313.964626 14.294206 BFGS: 127 15:51:25 -315.536542 14.848294 BFGS: 128 15:51:26 -317.102568 15.446738 BFGS: 129 15:51:26 -318.668435 16.063080 BFGS: 130 15:51:26 -320.233696 16.695900 BFGS: 131 15:51:26 -321.795715 17.350260 BFGS: 132 15:51:26 -323.360734 17.996968 BFGS: 133 15:51:27 -324.927285 18.676293 BFGS: 134 15:51:27 -326.501068 19.321263 BFGS: 135 15:51:27 -328.073752 20.038591 BFGS: 136 15:51:27 -329.658683 20.654800 BFGS: 137 15:51:28 -331.234197 21.421746 BFGS: 138 15:51:28 -332.822230 22.007186 BFGS: 139 15:51:28 -334.398904 22.772186 BFGS: 140 15:51:28 -335.980264 23.370866 BFGS: 141 15:51:28 -337.551088 24.088542 BFGS: 142 15:51:29 -339.117797 24.679041 BFGS: 143 15:51:29 -340.671868 25.334451 BFGS: 144 15:51:29 -342.218422 25.866493 BFGS: 145 15:51:29 -343.750394 26.443672 BFGS: 146 15:51:30 -345.271841 26.881471 BFGS: 147 15:51:30 -346.778318 27.356061 BFGS: 148 15:51:30 -348.274457 27.646565 BFGS: 149 15:51:30 -349.754667 28.011620 BFGS: 150 15:51:30 -351.222862 28.125083 BFGS: 151 15:51:30 -352.677191 28.396445 BFGS: 152 15:51:30 -354.122239 28.391844 BFGS: 153 15:51:31 -355.554988 30.063170 BFGS: 154 15:51:31 -356.975937 31.122755 BFGS: 155 15:51:31 -358.390792 33.018537 BFGS: 156 15:51:31 -359.793584 34.265605 BFGS: 157 15:51:31 -361.195766 36.250273 BFGS: 158 15:51:31 -362.587384 37.749129 BFGS: 159 15:51:31 -363.980383 39.693358 BFGS: 160 15:51:31 -365.360199 41.364855 BFGS: 161 15:51:31 -366.730418 43.138792 BFGS: 162 15:51:31 -367.971504 44.417965 BFGS: 163 15:51:31 -369.149318 45.898503 BFGS: 164 15:51:31 -370.238204 46.957822 BFGS: 165 15:51:31 -371.293276 47.940399 BFGS: 166 15:51:31 -372.392763 48.962184 BFGS: 167 15:51:31 -373.639284 50.445709 BFGS: 168 15:51:31 -375.112994 52.543333 BFGS: 169 15:51:31 -376.849930 55.489502 BFGS: 170 15:51:31 -378.419538 58.272367 BFGS: 171 15:51:31 -379.955826 60.998781 BFGS: 172 15:51:31 -381.505085 63.680213 BFGS: 173 15:51:32 -383.053602 66.283644 BFGS: 174 15:51:32 -384.654383 68.941453 BFGS: 175 15:51:32 -386.283583 71.516685 BFGS: 176 15:51:32 -387.967146 74.167332 BFGS: 177 15:51:32 -389.585951 76.454989 BFGS: 178 15:51:33 -391.011411 78.811765 BFGS: 179 15:51:33 -392.445541 80.511577 BFGS: 180 15:51:33 -393.660421 82.602842 BFGS: 181 15:51:33 -394.954095 84.659420 BFGS: 182 15:51:33 -396.105225 85.893845 BFGS: 183 15:51:33 -397.333587 88.695594 BFGS: 184 15:51:34 -398.478728 90.025895 BFGS: 185 15:51:34 -399.655048 92.613474 BFGS: 186 15:51:34 -400.795984 95.156298 BFGS: 187 15:51:34 -401.978072 98.463569 BFGS: 188 15:51:34 -403.146480 100.990333 BFGS: 189 15:51:35 -404.392593 104.308755 BFGS: 190 15:51:35 -405.639568 106.555849 BFGS: 191 15:51:35 -406.980531 109.381710 BFGS: 192 15:51:35 -408.419586 113.024316 BFGS: 193 15:51:35 -410.029848 116.426951 BFGS: 194 15:51:35 -411.541261 118.690274 BFGS: 195 15:51:35 -413.178652 121.164343 BFGS: 196 15:51:35 -414.770484 123.140282 BFGS: 197 15:51:35 -416.389441 124.755942 BFGS: 198 15:51:35 -417.851118 126.025087 BFGS: 199 15:51:35 -419.265342 126.615413 BFGS: 200 15:51:35 -420.534698 126.849743 BFGS: 201 15:51:35 -421.908927 126.375671 BFGS: 202 15:51:35 -423.209623 125.715505 BFGS: 203 15:51:35 -424.653961 124.854802 BFGS: 204 15:51:36 -426.112095 123.563444 BFGS: 205 15:51:36 -427.704172 122.265379 BFGS: 206 15:51:36 -429.408679 120.182144 BFGS: 207 15:51:36 -431.297923 117.933396 BFGS: 208 15:51:36 -433.422362 114.711006 BFGS: 209 15:51:36 -435.711647 111.874466 BFGS: 210 15:51:36 -438.188620 108.204650 BFGS: 211 15:51:36 -440.871115 104.680176 BFGS: 212 15:51:36 -443.669008 101.033280 BFGS: 213 15:51:36 -446.594225 97.395316 BFGS: 214 15:51:36 -449.536198 93.955133 BFGS: 215 15:51:36 -452.591041 90.434586 BFGS: 216 15:51:36 -455.583691 87.247663 BFGS: 217 15:51:36 -458.744950 83.886703 BFGS: 218 15:51:36 -461.764055 80.976971 BFGS: 219 15:51:36 -465.031980 77.849125 BFGS: 220 15:51:36 -468.171306 75.136500 BFGS: 221 15:51:36 -471.566868 72.274490 BFGS: 222 15:51:37 -474.913395 69.704782 BFGS: 223 15:51:37 -478.505300 67.065789 BFGS: 224 15:51:37 -482.114994 64.632895 BFGS: 225 15:51:37 -485.962314 62.141701 BFGS: 226 15:51:37 -489.861068 59.793201 BFGS: 227 15:51:37 -493.515246 57.640222 BFGS: 228 15:51:37 -496.879731 55.756498 BFGS: 229 15:51:37 -500.022530 53.979483 BFGS: 230 15:51:37 -502.924347 52.358103 BFGS: 231 15:51:37 -505.680882 50.764614 BFGS: 232 15:51:37 -508.236168 49.246211 BFGS: 233 15:51:38 -510.677089 47.742510 BFGS: 234 15:51:38 -512.943236 46.246102 BFGS: 235 15:51:38 -515.085581 44.775673 BFGS: 236 15:51:39 -517.066013 43.287226 BFGS: 237 15:51:39 -518.924228 41.818452 BFGS: 238 15:51:39 -520.638353 40.353263 BFGS: 239 15:51:39 -522.267242 38.932345 BFGS: 240 15:51:39 -523.816045 37.486847 BFGS: 241 15:51:39 -525.335294 36.026975 BFGS: 242 15:51:39 -526.796005 34.510494 BFGS: 243 15:51:39 -528.183901 33.028041 BFGS: 244 15:51:39 -529.477018 31.544469 BFGS: 245 15:51:39 -530.718429 30.097583 BFGS: 246 15:51:39 -531.897209 28.744217 BFGS: 247 15:51:40 -533.074708 27.412480 BFGS: 248 15:51:40 -534.247803 26.517364 BFGS: 249 15:51:40 -535.437527 26.448537 BFGS: 250 15:51:40 -536.614085 25.842430 BFGS: 251 15:51:40 -538.205708 25.681178 BFGS: 252 15:51:40 -540.095502 25.604404 BFGS: 253 15:51:40 -541.946724 25.584374 BFGS: 254 15:51:40 -543.520099 25.341510 BFGS: 255 15:51:41 -544.805719 25.048079 BFGS: 256 15:51:41 -545.933317 24.692260 BFGS: 257 15:51:41 -546.975060 24.275334 BFGS: 258 15:51:42 -547.954278 23.819001 BFGS: 259 15:51:42 -548.891856 23.330105 BFGS: 260 15:51:42 -549.806604 22.812604 BFGS: 261 15:51:42 -550.700346 22.269758 BFGS: 262 15:51:43 -551.585069 21.707409 BFGS: 263 15:51:43 -552.460661 21.129038 BFGS: 264 15:51:43 -553.336180 20.539395 BFGS: 265 15:51:43 -554.206170 19.942538 BFGS: 266 15:51:44 -555.078871 19.335759 BFGS: 267 15:51:44 -555.959546 18.811864 BFGS: 268 15:51:44 -556.856171 18.903816 BFGS: 269 15:51:44 -557.776480 19.007760 BFGS: 270 15:51:45 -558.724559 19.109793 BFGS: 271 15:51:45 -559.714458 19.215996 BFGS: 272 15:51:45 -560.760819 19.336062 BFGS: 273 15:51:45 -561.880105 19.747475 BFGS: 274 15:51:46 -563.089046 20.702533 BFGS: 275 15:51:46 -564.444245 21.753616 BFGS: 276 15:51:46 -566.013203 22.951974 BFGS: 277 15:51:46 -567.934753 24.391647 BFGS: 278 15:51:47 -570.414786 26.223874 BFGS: 279 15:51:47 -573.497119 28.439765 BFGS: 280 15:51:47 -576.617866 30.515016 BFGS: 281 15:51:47 -579.755172 32.373415 BFGS: 282 15:51:48 -582.899213 33.926813 BFGS: 283 15:51:48 -585.835372 35.082087 BFGS: 284 15:51:48 -588.608745 35.907778 BFGS: 285 15:51:48 -591.246268 36.489009 BFGS: 286 15:51:48 -593.756012 36.848242 BFGS: 287 15:51:49 -596.149799 37.016096 BFGS: 288 15:51:49 -598.434253 37.036108 BFGS: 289 15:51:49 -600.615074 36.914053 BFGS: 290 15:51:49 -602.701720 36.687856 BFGS: 291 15:51:50 -604.692995 36.356376 BFGS: 292 15:51:50 -606.607615 35.960740 BFGS: 293 15:51:50 -608.452351 35.481757 BFGS: 294 15:51:51 -610.231758 34.946063 BFGS: 295 15:51:51 -611.945810 34.347576 BFGS: 296 15:51:51 -613.597472 33.705181 BFGS: 297 15:51:51 -615.183284 33.013578 BFGS: 298 15:51:52 -616.704942 32.304576 BFGS: 299 15:51:52 -618.158941 31.555513 BFGS: 300 15:51:52 -619.544828 30.799656 BFGS: 301 15:51:52 -620.866248 30.044199 BFGS: 302 15:51:53 -622.125827 29.294018 BFGS: 303 15:51:53 -623.328132 28.564145 BFGS: 304 15:51:53 -624.478204 27.861291 BFGS: 305 15:51:54 -625.582742 27.202036 BFGS: 306 15:51:54 -626.645535 26.568379 BFGS: 307 15:51:54 -627.674047 25.970029 BFGS: 308 15:51:54 -628.675233 25.393143 BFGS: 309 15:51:55 -629.656738 24.849048 BFGS: 310 15:51:55 -630.620908 24.324282 BFGS: 311 15:51:55 -631.574442 23.834444 BFGS: 312 15:51:55 -632.519620 23.350619 BFGS: 313 15:51:55 -633.463066 22.890556 BFGS: 314 15:51:56 -634.408290 22.434219 BFGS: 315 15:51:56 -635.360399 22.992501 BFGS: 316 15:51:56 -636.321803 23.861731 BFGS: 317 15:51:56 -637.298781 24.718579 BFGS: 318 15:51:57 -638.293643 25.574571 BFGS: 319 15:51:57 -639.307618 26.417876 BFGS: 320 15:51:57 -640.337002 27.252663 BFGS: 321 15:51:58 -641.378231 28.054079 BFGS: 322 15:51:58 -642.422969 28.823257 BFGS: 323 15:51:58 -643.466199 29.533701 BFGS: 324 15:51:58 -644.502584 30.199691 BFGS: 325 15:51:59 -645.529983 30.798420 BFGS: 326 15:51:59 -646.548208 31.347719 BFGS: 327 15:51:59 -647.555510 31.818472 BFGS: 328 15:52:00 -648.552004 32.240498 BFGS: 329 15:52:00 -649.537187 32.567717 BFGS: 330 15:52:01 -650.511462 32.846349 BFGS: 331 15:52:01 -651.476928 33.006819 BFGS: 332 15:52:01 -652.435259 33.120939 BFGS: 333 15:52:02 -653.390731 33.075929 BFGS: 334 15:52:02 -654.342746 33.004927 BFGS: 335 15:52:02 -655.300510 32.718857 BFGS: 336 15:52:03 -656.265118 32.431348 BFGS: 337 15:52:03 -657.247056 31.830501 BFGS: 338 15:52:04 -658.245085 31.300148 BFGS: 339 15:52:04 -659.276107 30.315051 BFGS: 340 15:52:04 -660.334184 29.468244 BFGS: 341 15:52:05 -661.443031 28.056283 BFGS: 342 15:52:05 -662.596151 26.743989 BFGS: 343 15:52:05 -663.823530 24.807183 BFGS: 344 15:52:06 -665.134505 22.766828 BFGS: 345 15:52:06 -666.550713 20.007502 BFGS: 346 15:52:06 -668.136475 16.610264 BFGS: 347 15:52:06 -669.666921 12.548226 BFGS: 348 15:52:06 -670.614597 10.459400 BFGS: 349 15:52:07 -671.474758 10.465736 BFGS: 350 15:52:07 -672.227403 10.721305 BFGS: 351 15:52:07 -672.879940 10.790639 BFGS: 352 15:52:08 -673.497159 10.800631 BFGS: 353 15:52:08 -674.085048 10.773865 BFGS: 354 15:52:08 -674.631697 11.125261 BFGS: 355 15:52:08 -675.136444 11.620293 BFGS: 356 15:52:09 -675.606334 12.042878 BFGS: 357 15:52:09 -676.048836 12.383086 BFGS: 358 15:52:09 -676.465704 12.642312 BFGS: 359 15:52:10 -676.858697 12.815783 BFGS: 360 15:52:10 -677.228500 12.906482 BFGS: 361 15:52:11 -677.577377 12.909210 BFGS: 362 15:52:11 -677.909144 12.832481 BFGS: 363 15:52:11 -678.230460 12.688517 BFGS: 364 15:52:11 -678.549190 12.489540 BFGS: 365 15:52:11 -678.874998 12.481174 BFGS: 366 15:52:11 -679.217470 13.658944 BFGS: 367 15:52:11 -679.584022 14.896229 BFGS: 368 15:52:11 -679.980738 16.153068 BFGS: 369 15:52:12 -680.408246 17.383075 BFGS: 370 15:52:12 -680.865525 18.556430 BFGS: 371 15:52:12 -681.353398 19.621959 BFGS: 372 15:52:13 -681.863421 20.589871 BFGS: 373 15:52:13 -682.397593 21.409311 BFGS: 374 15:52:13 -682.945933 22.071768 BFGS: 375 15:52:14 -683.523022 22.562610 BFGS: 376 15:52:14 -684.121999 22.824441 BFGS: 377 15:52:14 -684.763760 22.718600 BFGS: 378 15:52:14 -685.482110 22.001816 BFGS: 379 15:52:15 -686.349083 20.351910 BFGS: 380 15:52:15 -687.512991 16.476818 BFGS: 381 15:52:15 -688.617561 14.218636 BFGS: 382 15:52:15 -689.608475 13.064699 BFGS: 383 15:52:16 -691.230413 13.234591 BFGS: 384 15:52:16 -693.191379 12.875874 BFGS: 385 15:52:16 -695.389201 11.925181 BFGS: 386 15:52:16 -697.418582 10.717310 BFGS: 387 15:52:17 -698.957399 9.069356 BFGS: 388 15:52:17 -700.028710 8.186147 BFGS: 389 15:52:17 -700.512291 7.609274 BFGS: 390 15:52:18 -700.840169 7.189358 BFGS: 391 15:52:18 -701.054002 7.073756 BFGS: 392 15:52:18 -701.252777 6.512065 BFGS: 393 15:52:19 -701.477800 6.099130 BFGS: 394 15:52:19 -701.733694 6.065726 BFGS: 395 15:52:19 -701.942505 6.275960 BFGS: 396 15:52:19 -702.130868 6.532222 BFGS: 397 15:52:20 -702.306728 6.787474 BFGS: 398 15:52:20 -702.495757 6.894396 BFGS: 399 15:52:20 -702.735299 6.749518 BFGS: 400 15:52:21 -702.997639 6.279130 BFGS: 401 15:52:21 -703.235320 5.547219 BFGS: 402 15:52:21 -703.415487 4.611975 BFGS: 403 15:52:21 -703.471715 4.166887 BFGS: 404 15:52:22 -703.498016 3.948658 BFGS: 405 15:52:22 -703.515436 3.819226 BFGS: 406 15:52:22 -703.531372 3.739734 BFGS: 407 15:52:23 -703.542125 3.733867 BFGS: 408 15:52:23 -703.549250 3.772805 BFGS: 409 15:52:23 -703.554371 3.815061 BFGS: 410 15:52:24 -703.560418 3.862226 BFGS: 411 15:52:24 -703.568238 3.894447 BFGS: 412 15:52:24 -703.577245 3.889709 BFGS: 413 15:52:25 -703.583259 3.846196 BFGS: 414 15:52:25 -703.586470 3.786432 BFGS: 415 15:52:25 -703.588590 3.739144 BFGS: 416 15:52:26 -703.590500 3.690034 BFGS: 417 15:52:26 -703.592512 3.656391 BFGS: 418 15:52:26 -703.595328 3.618695 BFGS: 419 15:52:26 -703.600245 3.577744 BFGS: 420 15:52:26 -703.610668 3.506481 BFGS: 421 15:52:27 -703.634350 3.382600 BFGS: 422 15:52:27 -703.684619 3.529037 BFGS: 423 15:52:27 -703.783792 3.723778 BFGS: 424 15:52:28 -703.954626 3.749647 BFGS: 425 15:52:28 -704.161489 3.659726 BFGS: 426 15:52:28 -704.365050 3.818485 BFGS: 427 15:52:28 -704.450184 4.088141 BFGS: 428 15:52:28 -704.488212 3.955216 BFGS: 429 15:52:28 -704.502608 3.769816 BFGS: 430 15:52:28 -704.509447 3.694448 BFGS: 431 15:52:28 -704.514558 3.702788 BFGS: 432 15:52:28 -704.517348 3.741203 BFGS: 433 15:52:28 -704.521298 3.908324 BFGS: 434 15:52:28 -704.521976 3.936435 BFGS: 435 15:52:28 -704.523359 3.994711 BFGS: 436 15:52:28 -704.524244 4.005111 BFGS: 437 15:52:28 -704.531495 4.046865 BFGS: 438 15:52:29 -704.544846 4.063849 BFGS: 439 15:52:29 -704.598994 3.984502 BFGS: 440 15:52:29 -704.702316 3.673413 BFGS: 441 15:52:29 -704.927578 3.897755 BFGS: 442 15:52:29 -705.170492 4.120747 BFGS: 443 15:52:29 -705.414618 3.818494 BFGS: 444 15:52:29 -705.588489 3.095729 BFGS: 445 15:52:29 -705.617900 3.420160 BFGS: 446 15:52:29 -705.624538 3.464168 BFGS: 447 15:52:29 -705.629368 3.540998 BFGS: 448 15:52:29 -705.630725 3.553536 BFGS: 449 15:52:29 -705.632981 3.588462 BFGS: 450 15:52:29 -705.634552 3.612495 BFGS: 451 15:52:29 -705.642006 3.690857 BFGS: 452 15:52:29 -705.654872 3.783741 BFGS: 453 15:52:29 -705.687577 3.934817 BFGS: 454 15:52:30 -705.757279 4.132067 BFGS: 455 15:52:30 -705.854076 4.263224 BFGS: 456 15:52:31 -705.957881 4.300207 BFGS: 457 15:52:31 -706.068899 4.282759 BFGS: 458 15:52:31 -706.185825 4.217381 BFGS: 459 15:52:31 -706.303802 4.113027 BFGS: 460 15:52:31 -706.416535 4.272674 BFGS: 461 15:52:32 -706.518099 4.522844 BFGS: 462 15:52:32 -706.599148 4.907326 BFGS: 463 15:52:32 -706.642630 5.324022 BFGS: 464 15:52:33 -706.636152 5.930762 BFGS: 465 15:52:33 -706.655174 5.557418 BFGS: 466 15:52:34 -706.656588 5.544775 BFGS: 467 15:52:34 -706.657697 5.543060 BFGS: 468 15:52:34 -706.657818 5.554564 BFGS: 469 15:52:35 -706.659963 5.625230 BFGS: 470 15:52:35 -706.669378 5.729460 BFGS: 471 15:52:35 -706.733652 6.072518 BFGS: 472 15:52:36 -706.845020 6.301024 BFGS: 473 15:52:36 -707.048876 6.218862 BFGS: 474 15:52:36 -707.267967 5.810267 BFGS: 475 15:52:37 -707.498717 5.149127 BFGS: 476 15:52:37 -707.724281 4.300618 BFGS: 477 15:52:37 -707.942255 3.143064 BFGS: 478 15:52:38 -708.108705 1.788780 BFGS: 479 15:52:38 -708.189871 0.413562 BFGS: 480 15:52:38 -708.195285 0.256933 BFGS: 481 15:52:39 -708.198290 0.227271 BFGS: 482 15:52:39 -708.199291 0.074621 BFGS: 483 15:52:39 -708.199491 0.041553 BFGS: 484 15:52:39 -708.199635 0.021212 BFGS: 485 15:52:40 -708.199645 0.006382 BFGS: 486 15:52:40 -708.199647 0.002240 BFGS: 487 15:52:40 -708.199647 0.000856 BFGS: 488 15:52:40 -708.199647 0.000344 BFGS: 489 15:52:41 -708.199647 0.000082 BFGS: 490 15:52:41 -708.199647 0.000034 BFGS: 491 15:52:41 -708.199647 0.000008 BFGS: 492 15:52:41 -708.199647 0.000001 BFGS: 493 15:52:41 -708.199647 0.000000 BFGS: 494 15:52:42 -708.199647 0.000000 BFGS: 495 15:52:42 -708.199647 0.000000 BFGS: 496 15:52:42 -708.199647 0.000000 BFGS: 497 15:52:42 -708.199647 0.000000 BFGS: 498 15:52:42 -708.199647 0.000000 Minimization converged after 498 steps. Maximum force component: 7.763966397279732e-09 eV/Angstrom Maximum stress component: 6.658230863626798e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.98095786e-34 4.62658848e-03 8.67406083e-34] [5.00000000e-01 5.04626588e-01 2.79490271e-17] [1.50972986e-15 9.55835840e-01 5.00000000e-01] [5.00000000e-01 4.55835840e-01 5.00000000e-01] [3.86835144e-01 9.80557111e-01 2.01515597e-01] [6.13164856e-01 9.80557111e-01 7.98484403e-01] [8.86835144e-01 4.80557111e-01 2.01515597e-01] [1.13164856e-01 4.80557111e-01 7.98484403e-01] [6.00180367e-01 9.43892653e-01 2.67162753e-01] [3.99819633e-01 9.43892653e-01 7.32837247e-01] [1.00180367e-01 4.43892653e-01 2.67162753e-01] [8.99819633e-01 4.43892653e-01 7.32837247e-01] [8.21822860e-01 2.17202613e-01 6.60554424e-01] [1.78177140e-01 2.17202613e-01 3.39445576e-01] [3.21822860e-01 7.17202613e-01 6.60554424e-01] [6.78177140e-01 7.17202613e-01 3.39445576e-01] [7.93138789e-01 1.37740454e-01 3.86716301e-01] [2.06861211e-01 1.37740454e-01 6.13283699e-01] [2.93138789e-01 6.37740454e-01 3.86716301e-01] [7.06861211e-01 6.37740454e-01 6.13283699e-01] [3.22173301e-01 2.80510876e-01 8.97006080e-01] [6.77826699e-01 2.80510876e-01 1.02993920e-01] [8.22173301e-01 7.80510876e-01 8.97006080e-01] [1.77826699e-01 7.80510876e-01 1.02993920e-01]] cellpar = Cell([[4.684062225740122, 3.40734925643982e-17, 1.041085124221207], [3.531856492031198e-17, 4.517176304360084, 5.7944356383031025e-18], [3.1161893124958278, 2.142902476494908e-17, 4.664921534210392]]) forces = [[-2.54703954e-26 -3.25761443e-09 -4.17872491e-27] [-2.54703954e-26 -3.25761443e-09 -4.17872491e-27] [ 5.73906403e-27 7.34015216e-10 9.41562525e-28] [ 5.73906403e-27 7.34015216e-10 9.41562525e-28] [-2.69708010e-09 -1.30488964e-09 1.27627375e-09] [ 2.69708010e-09 -1.30488964e-09 -1.27627375e-09] [-2.69708010e-09 -1.30488964e-09 1.27627375e-09] [ 2.69708010e-09 -1.30488964e-09 -1.27627375e-09] [ 3.51109113e-10 -7.76396640e-09 3.30077539e-09] [-3.51109113e-10 -7.76396640e-09 -3.30077539e-09] [ 3.51109113e-10 -7.76396640e-09 3.30077539e-09] [-3.51109113e-10 -7.76396640e-09 -3.30077539e-09] [ 2.12393301e-09 2.73992884e-09 1.04430810e-09] [-2.12393301e-09 2.73992884e-09 -1.04430810e-09] [ 2.12393301e-09 2.73992884e-09 1.04430810e-09] [-2.12393301e-09 2.73992884e-09 -1.04430810e-09] [-4.48176393e-09 3.12593508e-09 1.27949372e-09] [ 4.48176393e-09 3.12593508e-09 -1.27949372e-09] [-4.48176393e-09 3.12593508e-09 1.27949372e-09] [ 4.48176393e-09 3.12593508e-09 -1.27949372e-09] [ 6.77187289e-10 4.46478937e-09 1.28932128e-10] [-6.77187289e-10 4.46478937e-09 -1.28932128e-10] [ 6.77187289e-10 4.46478937e-09 1.28932128e-10] [-6.77187289e-10 4.46478937e-09 -1.28932128e-10]] stress = [-5.09652311e-11 -6.65823086e-10 -2.84288202e-10 1.91410534e-27 9.97407003e-11 -4.35578942e-27] energy per atom = -29.50831862912096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1