element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 16:03:50 -87.675456 24.982306 BFGS: 1 16:03:50 -92.793815 23.302028 BFGS: 2 16:03:51 -97.944173 21.759725 BFGS: 3 16:03:51 -103.687168 20.658971 BFGS: 4 16:03:51 -109.584783 18.593473 BFGS: 5 16:03:52 -116.033426 16.692418 BFGS: 6 16:03:52 -122.727259 14.690408 BFGS: 7 16:03:52 -129.116333 12.100086 BFGS: 8 16:03:53 -135.514298 11.009841 BFGS: 9 16:03:53 -140.658678 8.099569 BFGS: 10 16:03:53 -144.994609 6.090321 BFGS: 11 16:03:54 -148.245379 5.002076 BFGS: 12 16:03:54 -150.481512 4.043661 BFGS: 13 16:03:54 -151.785647 3.264311 BFGS: 14 16:03:55 -152.320598 2.783203 BFGS: 15 16:03:55 -152.437494 2.878849 BFGS: 16 16:03:56 -152.730820 2.775828 BFGS: 17 16:03:56 -152.940087 3.045870 BFGS: 18 16:03:57 -153.134435 3.306833 BFGS: 19 16:03:57 -153.343438 3.506974 BFGS: 20 16:03:58 -153.573562 3.689422 BFGS: 21 16:03:58 -153.822719 3.868113 BFGS: 22 16:03:59 -154.087102 4.047356 BFGS: 23 16:03:59 -154.363104 4.234311 BFGS: 24 16:03:59 -154.645306 4.511991 BFGS: 25 16:03:59 -154.931514 4.780119 BFGS: 26 16:03:59 -155.219711 5.029760 BFGS: 27 16:03:59 -155.508624 5.262851 BFGS: 28 16:03:59 -155.799752 5.480823 BFGS: 29 16:03:59 -156.091922 5.674521 BFGS: 30 16:03:59 -156.384930 5.849680 BFGS: 31 16:04:00 -156.677439 6.050215 BFGS: 32 16:04:00 -157.085994 6.306163 BFGS: 33 16:04:00 -157.756874 6.414162 BFGS: 34 16:04:00 -158.526793 6.359127 BFGS: 35 16:04:00 -159.395723 6.414144 BFGS: 36 16:04:01 -160.365615 6.631156 BFGS: 37 16:04:01 -161.442436 6.855659 BFGS: 38 16:04:02 -162.589244 7.074961 BFGS: 39 16:04:03 -163.813536 7.301804 BFGS: 40 16:04:03 -165.122032 7.532602 BFGS: 41 16:04:04 -166.525279 7.771687 BFGS: 42 16:04:04 -168.035398 8.017884 BFGS: 43 16:04:04 -169.662240 8.272005 BFGS: 44 16:04:04 -171.416834 8.535900 BFGS: 45 16:04:04 -173.305823 8.806172 BFGS: 46 16:04:04 -175.335549 9.079576 BFGS: 47 16:04:04 -177.502511 9.349435 BFGS: 48 16:04:04 -179.794301 9.606573 BFGS: 49 16:04:04 -182.182442 9.829650 BFGS: 50 16:04:05 -184.613925 9.997114 BFGS: 51 16:04:05 -186.994834 10.079631 BFGS: 52 16:04:06 -189.188685 10.071971 BFGS: 53 16:04:06 -191.118644 9.935411 BFGS: 54 16:04:07 -192.736290 9.775738 BFGS: 55 16:04:08 -194.118244 9.487736 BFGS: 56 16:04:08 -195.271650 9.230987 BFGS: 57 16:04:09 -196.270996 8.957042 BFGS: 58 16:04:09 -197.173063 8.710774 BFGS: 59 16:04:09 -198.009811 8.483976 BFGS: 60 16:04:09 -198.804383 8.285177 BFGS: 61 16:04:09 -199.570978 8.104206 BFGS: 62 16:04:09 -200.319557 7.943974 BFGS: 63 16:04:09 -201.056694 7.802068 BFGS: 64 16:04:09 -201.787232 7.677457 BFGS: 65 16:04:10 -202.514771 7.577515 BFGS: 66 16:04:10 -203.240904 7.491907 BFGS: 67 16:04:10 -203.966818 7.413536 BFGS: 68 16:04:10 -204.694437 7.349480 BFGS: 69 16:04:10 -205.423541 7.298929 BFGS: 70 16:04:10 -206.154491 7.262056 BFGS: 71 16:04:11 -206.887902 7.234163 BFGS: 72 16:04:12 -207.623039 7.216697 BFGS: 73 16:04:13 -208.363982 7.210581 BFGS: 74 16:04:14 -209.089111 7.204524 BFGS: 75 16:04:14 -209.792990 7.204364 BFGS: 76 16:04:14 -210.483449 7.215903 BFGS: 77 16:04:15 -211.156126 7.223348 BFGS: 78 16:04:15 -211.822561 7.243386 BFGS: 79 16:04:16 -212.477009 7.261363 BFGS: 80 16:04:17 -213.130081 7.281882 BFGS: 81 16:04:17 -213.770669 7.301616 BFGS: 82 16:04:17 -214.417895 7.328564 BFGS: 83 16:04:17 -215.051022 7.353338 BFGS: 84 16:04:17 -215.705943 7.388444 BFGS: 85 16:04:17 -216.335038 7.427520 BFGS: 86 16:04:17 -216.980062 7.493475 BFGS: 87 16:04:17 -217.644478 7.541419 BFGS: 88 16:04:17 -218.316834 7.591051 BFGS: 89 16:04:17 -218.989939 7.637051 BFGS: 90 16:04:17 -219.665287 7.694443 BFGS: 91 16:04:17 -220.344622 7.742335 BFGS: 92 16:04:17 -221.026894 7.790381 BFGS: 93 16:04:17 -221.713178 7.839656 BFGS: 94 16:04:17 -222.404153 7.889886 BFGS: 95 16:04:18 -223.100533 7.941553 BFGS: 96 16:04:18 -223.802842 7.994563 BFGS: 97 16:04:18 -224.511660 8.057764 BFGS: 98 16:04:18 -225.228879 8.114217 BFGS: 99 16:04:18 -225.953435 8.172574 BFGS: 100 16:04:18 -226.686350 8.236032 BFGS: 101 16:04:18 -227.426262 8.297032 BFGS: 102 16:04:18 -228.176414 8.363599 BFGS: 103 16:04:18 -228.936011 8.430993 BFGS: 104 16:04:19 -229.708360 8.510369 BFGS: 105 16:04:19 -230.492471 8.575619 BFGS: 106 16:04:19 -231.291330 8.665585 BFGS: 107 16:04:19 -232.094997 8.723253 BFGS: 108 16:04:19 -232.927958 8.860987 BFGS: 109 16:04:19 -233.730632 8.784658 BFGS: 110 16:04:19 -234.548254 8.766570 BFGS: 111 16:04:19 -235.430012 8.913736 BFGS: 112 16:04:19 -236.313374 9.005435 BFGS: 113 16:04:19 -237.224253 9.131503 BFGS: 114 16:04:19 -238.126409 9.234468 BFGS: 115 16:04:19 -239.027865 9.361076 BFGS: 116 16:04:19 -239.922979 9.472746 BFGS: 117 16:04:20 -240.814942 9.600409 BFGS: 118 16:04:20 -241.698903 9.715870 BFGS: 119 16:04:21 -242.579931 9.847851 BFGS: 120 16:04:21 -243.453116 9.966810 BFGS: 121 16:04:22 -244.324534 10.109065 BFGS: 122 16:04:22 -245.188840 10.239933 BFGS: 123 16:04:22 -246.052439 10.385071 BFGS: 124 16:04:22 -246.908571 10.507078 BFGS: 125 16:04:23 -247.768208 10.668313 BFGS: 126 16:04:23 -248.616800 10.776170 BFGS: 127 16:04:24 -249.481001 10.993879 BFGS: 128 16:04:24 -250.381217 11.470922 BFGS: 129 16:04:24 -251.238143 11.599641 BFGS: 130 16:04:24 -252.099773 11.742961 BFGS: 131 16:04:25 -252.965167 11.890093 BFGS: 132 16:04:25 -253.834681 12.052233 BFGS: 133 16:04:25 -254.711196 12.211688 BFGS: 134 16:04:26 -255.593380 12.376241 BFGS: 135 16:04:26 -256.482293 12.540910 BFGS: 136 16:04:27 -257.379102 12.709112 BFGS: 137 16:04:27 -258.284731 12.880713 BFGS: 138 16:04:27 -259.200051 13.055809 BFGS: 139 16:04:28 -260.126021 13.241851 BFGS: 140 16:04:28 -261.064009 13.423704 BFGS: 141 16:04:28 -262.013780 13.609467 BFGS: 142 16:04:29 -262.976361 13.806154 BFGS: 143 16:04:29 -263.952615 14.005490 BFGS: 144 16:04:29 -264.942182 14.200517 BFGS: 145 16:04:30 -265.945945 14.400018 BFGS: 146 16:04:30 -266.964241 14.602675 BFGS: 147 16:04:30 -267.997514 14.808462 BFGS: 148 16:04:30 -269.046126 15.017101 BFGS: 149 16:04:30 -270.110443 15.239791 BFGS: 150 16:04:30 -271.191373 15.453591 BFGS: 151 16:04:30 -272.291670 15.670848 BFGS: 152 16:04:30 -273.407099 15.888151 BFGS: 153 16:04:30 -274.538792 16.107356 BFGS: 154 16:04:30 -275.686872 16.327088 BFGS: 155 16:04:30 -276.852001 16.554406 BFGS: 156 16:04:31 -278.034861 16.774145 BFGS: 157 16:04:31 -279.233897 16.992923 BFGS: 158 16:04:31 -280.449079 17.209902 BFGS: 159 16:04:31 -281.680106 17.424115 BFGS: 160 16:04:31 -282.926556 17.640573 BFGS: 161 16:04:31 -284.187213 17.844500 BFGS: 162 16:04:31 -285.462257 18.044284 BFGS: 163 16:04:31 -286.750043 18.242350 BFGS: 164 16:04:31 -288.050020 18.425365 BFGS: 165 16:04:31 -289.360248 18.599475 BFGS: 166 16:04:32 -290.683939 18.767824 BFGS: 167 16:04:32 -292.014059 18.924912 BFGS: 168 16:04:32 -293.348697 19.071031 BFGS: 169 16:04:32 -294.685576 19.194587 BFGS: 170 16:04:32 -296.022957 19.312460 BFGS: 171 16:04:32 -297.359972 19.436783 BFGS: 172 16:04:32 -298.694963 19.518389 BFGS: 173 16:04:32 -300.027390 19.592267 BFGS: 174 16:04:32 -301.358204 19.654766 BFGS: 175 16:04:32 -302.689653 19.719307 BFGS: 176 16:04:32 -304.026621 19.786064 BFGS: 177 16:04:32 -305.378934 19.861011 BFGS: 178 16:04:32 -306.753615 19.941622 BFGS: 179 16:04:32 -308.156730 20.040595 BFGS: 180 16:04:33 -309.590055 20.129479 BFGS: 181 16:04:33 -311.052904 20.222778 BFGS: 182 16:04:33 -312.544194 20.325920 BFGS: 183 16:04:33 -314.063122 20.417481 BFGS: 184 16:04:33 -315.612206 20.511076 BFGS: 185 16:04:33 -317.189744 20.602311 BFGS: 186 16:04:33 -318.797297 20.702772 BFGS: 187 16:04:33 -320.431991 20.787645 BFGS: 188 16:04:34 -322.097653 20.862369 BFGS: 189 16:04:34 -323.792621 20.930869 BFGS: 190 16:04:34 -325.516495 20.989708 BFGS: 191 16:04:34 -327.270136 21.038239 BFGS: 192 16:04:34 -329.054124 21.075552 BFGS: 193 16:04:34 -330.871522 21.105555 BFGS: 194 16:04:35 -332.722095 21.120587 BFGS: 195 16:04:35 -334.608749 21.122195 BFGS: 196 16:04:35 -336.531189 21.112757 BFGS: 197 16:04:36 -338.489442 21.105730 BFGS: 198 16:04:36 -340.476213 21.077045 BFGS: 199 16:04:36 -342.493590 21.050245 BFGS: 200 16:04:37 -344.519595 21.016423 BFGS: 201 16:04:37 -346.534255 20.966343 BFGS: 202 16:04:37 -348.386252 20.904171 BFGS: 203 16:04:37 -350.264838 20.852075 BFGS: 204 16:04:37 -352.012881 20.764085 BFGS: 205 16:04:37 -353.772183 20.681141 BFGS: 206 16:04:38 -355.414686 20.550258 BFGS: 207 16:04:38 -357.089539 20.418286 BFGS: 208 16:04:38 -358.635942 20.242241 BFGS: 209 16:04:38 -360.232173 20.066219 BFGS: 210 16:04:38 -361.710193 19.836284 BFGS: 211 16:04:38 -363.217343 19.592377 BFGS: 212 16:04:38 -364.641197 19.304886 BFGS: 213 16:04:39 -366.075971 18.996593 BFGS: 214 16:04:39 -367.444429 18.643391 BFGS: 215 16:04:39 -368.820502 18.268351 BFGS: 216 16:04:39 -370.135438 17.844581 BFGS: 217 16:04:39 -371.461833 17.409119 BFGS: 218 16:04:39 -372.724027 16.910806 BFGS: 219 16:04:39 -374.005245 16.380585 BFGS: 220 16:04:39 -375.223067 15.780465 BFGS: 221 16:04:39 -376.456676 15.152170 BFGS: 222 16:04:39 -377.633169 14.453546 BFGS: 223 16:04:39 -378.819495 13.710804 BFGS: 224 16:04:39 -379.956725 12.904927 BFGS: 225 16:04:39 -381.096058 12.033058 BFGS: 226 16:04:39 -382.193655 11.074331 BFGS: 227 16:04:39 -383.260919 10.077202 BFGS: 228 16:04:39 -384.209207 9.084385 BFGS: 229 16:04:39 -385.083050 8.122772 BFGS: 230 16:04:39 -385.865123 7.176805 BFGS: 231 16:04:39 -386.590076 6.298553 BFGS: 232 16:04:39 -387.247182 5.745192 BFGS: 233 16:04:40 -387.863365 5.651597 BFGS: 234 16:04:40 -388.430912 5.573384 BFGS: 235 16:04:40 -388.970706 5.501107 BFGS: 236 16:04:40 -389.477903 5.428929 BFGS: 237 16:04:40 -389.964866 5.355181 BFGS: 238 16:04:40 -390.430331 5.294677 BFGS: 239 16:04:40 -390.882397 5.237384 BFGS: 240 16:04:40 -391.320951 5.192081 BFGS: 241 16:04:40 -391.751453 5.151380 BFGS: 242 16:04:40 -392.174556 5.129318 BFGS: 243 16:04:40 -392.593351 5.104569 BFGS: 244 16:04:40 -393.008778 5.098251 BFGS: 245 16:04:40 -393.424332 5.098687 BFGS: 246 16:04:40 -393.838829 5.102463 BFGS: 247 16:04:40 -394.254116 5.106170 BFGS: 248 16:04:40 -394.670350 5.116462 BFGS: 249 16:04:40 -395.089330 5.131443 BFGS: 250 16:04:40 -395.512384 5.160185 BFGS: 251 16:04:40 -395.940999 5.183628 BFGS: 252 16:04:41 -396.376733 5.217847 BFGS: 253 16:04:41 -396.821301 5.345548 BFGS: 254 16:04:41 -397.275881 5.670482 BFGS: 255 16:04:41 -397.742831 5.966167 BFGS: 256 16:04:41 -398.222897 6.258274 BFGS: 257 16:04:41 -398.718794 6.519507 BFGS: 258 16:04:41 -399.232384 6.780040 BFGS: 259 16:04:41 -399.775496 7.036781 BFGS: 260 16:04:41 -400.297280 7.253919 BFGS: 261 16:04:41 -400.868452 7.464194 BFGS: 262 16:04:41 -401.467487 7.657159 BFGS: 263 16:04:41 -402.090765 7.802192 BFGS: 264 16:04:41 -402.741229 7.920962 BFGS: 265 16:04:41 -403.418624 7.999719 BFGS: 266 16:04:41 -404.127605 8.050348 BFGS: 267 16:04:41 -404.868258 8.073640 BFGS: 268 16:04:41 -405.642915 8.067331 BFGS: 269 16:04:42 -406.451191 8.022242 BFGS: 270 16:04:42 -407.294592 7.957418 BFGS: 271 16:04:42 -408.174273 7.864996 BFGS: 272 16:04:42 -409.092259 7.742648 BFGS: 273 16:04:42 -410.048453 7.752573 BFGS: 274 16:04:42 -411.045713 7.975351 BFGS: 275 16:04:42 -412.080213 8.203238 BFGS: 276 16:04:42 -413.155325 8.440427 BFGS: 277 16:04:42 -414.270422 8.687045 BFGS: 278 16:04:42 -415.426867 8.947097 BFGS: 279 16:04:42 -416.625415 9.210856 BFGS: 280 16:04:42 -417.864055 9.492966 BFGS: 281 16:04:42 -419.144262 9.772391 BFGS: 282 16:04:42 -420.464800 10.060623 BFGS: 283 16:04:42 -421.824766 10.353609 BFGS: 284 16:04:42 -423.224056 10.659706 BFGS: 285 16:04:42 -424.661436 10.970314 BFGS: 286 16:04:43 -426.135734 11.278618 BFGS: 287 16:04:43 -427.648707 11.590937 BFGS: 288 16:04:43 -429.198775 11.905589 BFGS: 289 16:04:43 -430.785286 12.228657 BFGS: 290 16:04:43 -432.404270 12.541399 BFGS: 291 16:04:43 -434.061389 12.866785 BFGS: 292 16:04:43 -435.751368 13.184168 BFGS: 293 16:04:43 -437.475650 13.511371 BFGS: 294 16:04:43 -439.229134 13.838273 BFGS: 295 16:04:43 -441.016795 14.145394 BFGS: 296 16:04:43 -442.836763 14.456911 BFGS: 297 16:04:43 -444.687552 14.758685 BFGS: 298 16:04:43 -446.569469 15.056994 BFGS: 299 16:04:44 -448.481388 15.357197 BFGS: 300 16:04:44 -450.425653 15.646570 BFGS: 301 16:04:44 -452.400454 15.940819 BFGS: 302 16:04:45 -454.409403 16.246154 BFGS: 303 16:04:45 -456.443476 16.516272 BFGS: 304 16:04:45 -458.514144 16.808116 BFGS: 305 16:04:46 -460.616904 17.074153 BFGS: 306 16:04:46 -462.755267 17.339326 BFGS: 307 16:04:46 -464.931066 17.609455 BFGS: 308 16:04:46 -467.143387 17.869643 BFGS: 309 16:04:46 -469.401451 18.139610 BFGS: 310 16:04:46 -471.701676 18.408106 BFGS: 311 16:04:46 -474.053901 18.680171 BFGS: 312 16:04:46 -476.457620 18.948061 BFGS: 313 16:04:46 -478.920597 19.220232 BFGS: 314 16:04:46 -481.445345 19.502369 BFGS: 315 16:04:46 -484.035582 19.795758 BFGS: 316 16:04:46 -486.698209 20.082574 BFGS: 317 16:04:46 -489.433244 20.376850 BFGS: 318 16:04:46 -492.256940 20.682068 BFGS: 319 16:04:46 -495.158582 20.987594 BFGS: 320 16:04:46 -498.139815 21.295811 BFGS: 321 16:04:46 -501.216365 21.604782 BFGS: 322 16:04:46 -504.389645 21.912902 BFGS: 323 16:04:46 -507.664819 22.278052 BFGS: 324 16:04:46 -511.033056 22.599740 BFGS: 325 16:04:46 -514.514560 22.909359 BFGS: 326 16:04:46 -518.101732 23.215740 BFGS: 327 16:04:46 -521.792693 23.505147 BFGS: 328 16:04:47 -525.598704 23.786974 BFGS: 329 16:04:47 -529.515835 24.068052 BFGS: 330 16:04:47 -533.540589 24.344556 BFGS: 331 16:04:47 -537.666771 24.580891 BFGS: 332 16:04:47 -541.899632 24.796183 BFGS: 333 16:04:47 -546.236346 24.971962 BFGS: 334 16:04:48 -550.683883 25.120737 BFGS: 335 16:04:48 -555.224019 25.366741 BFGS: 336 16:04:49 -559.877032 25.885175 BFGS: 337 16:04:49 -564.676055 26.337069 BFGS: 338 16:04:50 -569.604712 26.754612 BFGS: 339 16:04:50 -574.761760 27.114118 BFGS: 340 16:04:50 -580.005288 27.452823 BFGS: 341 16:04:50 -584.419514 27.745912 BFGS: 342 16:04:51 -588.201720 27.948441 BFGS: 343 16:04:51 -591.871905 28.175381 BFGS: 344 16:04:51 -596.816493 28.641474 BFGS: 345 16:04:51 -600.247541 28.589096 BFGS: 346 16:04:52 -603.310915 28.634869 BFGS: 347 16:04:52 -606.254344 28.655026 BFGS: 348 16:04:52 -609.115686 28.619882 BFGS: 349 16:04:52 -611.908514 28.536450 BFGS: 350 16:04:52 -614.647572 28.431484 BFGS: 351 16:04:53 -617.319203 28.246927 BFGS: 352 16:04:53 -619.949461 28.015913 BFGS: 353 16:04:54 -622.520193 27.757348 BFGS: 354 16:04:54 -625.043904 27.430089 BFGS: 355 16:04:54 -627.518860 27.061759 BFGS: 356 16:04:54 -629.959168 26.652381 BFGS: 357 16:04:54 -632.360807 26.219372 BFGS: 358 16:04:54 -634.716635 25.753793 BFGS: 359 16:04:54 -637.046192 25.241473 BFGS: 360 16:04:54 -639.338448 24.713027 BFGS: 361 16:04:54 -641.607096 24.169816 BFGS: 362 16:04:54 -643.840418 23.613552 BFGS: 363 16:04:55 -646.050487 23.022772 BFGS: 364 16:04:55 -648.229676 22.429460 BFGS: 365 16:04:55 -650.374127 21.831348 BFGS: 366 16:04:55 -652.495838 21.223566 BFGS: 367 16:04:55 -654.575408 20.608770 BFGS: 368 16:04:55 -656.623065 19.997848 BFGS: 369 16:04:55 -658.643864 19.376426 BFGS: 370 16:04:55 -660.620457 18.751802 BFGS: 371 16:04:55 -662.554872 18.115127 BFGS: 372 16:04:55 -664.441050 17.477224 BFGS: 373 16:04:55 -666.263142 16.808720 BFGS: 374 16:04:55 -668.020110 16.111063 BFGS: 375 16:04:56 -669.697679 15.398965 BFGS: 376 16:04:56 -671.281063 14.653835 BFGS: 377 16:04:56 -672.768951 13.864990 BFGS: 378 16:04:56 -674.150158 13.038081 BFGS: 379 16:04:56 -675.421143 12.194478 BFGS: 380 16:04:56 -676.575965 11.305712 BFGS: 381 16:04:56 -677.619764 10.400801 BFGS: 382 16:04:56 -678.554562 9.461758 BFGS: 383 16:04:56 -679.382759 8.512704 BFGS: 384 16:04:56 -680.111879 7.551119 BFGS: 385 16:04:56 -680.737936 6.588879 BFGS: 386 16:04:56 -681.280731 5.630785 BFGS: 387 16:04:56 -681.722506 4.708622 BFGS: 388 16:04:56 -682.094740 4.074086 BFGS: 389 16:04:56 -682.359443 3.334802 BFGS: 390 16:04:57 -682.578090 2.726397 BFGS: 391 16:04:57 -682.689937 1.904424 BFGS: 392 16:04:57 -682.757655 1.640052 BFGS: 393 16:04:57 -682.776814 1.668195 BFGS: 394 16:04:57 -682.803252 1.700252 BFGS: 395 16:04:58 -682.865488 1.480309 BFGS: 396 16:04:58 -682.922411 1.081917 BFGS: 397 16:04:58 -682.964602 1.170157 BFGS: 398 16:04:58 -682.988141 1.311103 BFGS: 399 16:04:58 -682.996410 1.393082 BFGS: 400 16:04:58 -683.003477 0.983369 BFGS: 401 16:04:58 -683.010640 0.563009 BFGS: 402 16:04:59 -683.014873 0.190100 BFGS: 403 16:04:59 -683.015441 0.169713 BFGS: 404 16:04:59 -683.015771 0.134128 BFGS: 405 16:05:00 -683.016099 0.112358 BFGS: 406 16:05:00 -683.016376 0.108202 BFGS: 407 16:05:00 -683.016525 0.120550 BFGS: 408 16:05:01 -683.016595 0.128644 BFGS: 409 16:05:01 -683.016648 0.131235 BFGS: 410 16:05:02 -683.016741 0.128518 BFGS: 411 16:05:02 -683.016971 0.124676 BFGS: 412 16:05:02 -683.017673 0.124937 BFGS: 413 16:05:03 -683.021428 0.345161 BFGS: 414 16:05:03 -683.025285 0.682974 BFGS: 415 16:05:03 -683.043739 0.524973 BFGS: 416 16:05:03 -683.193642 1.602265 BFGS: 417 16:05:04 -683.540631 1.277643 BFGS: 418 16:05:04 -683.775181 1.773857 BFGS: 419 16:05:04 -683.868677 1.874935 BFGS: 420 16:05:05 -683.958785 1.951985 BFGS: 421 16:05:05 -684.049339 1.960062 BFGS: 422 16:05:05 -684.138142 2.103605 BFGS: 423 16:05:05 -684.225219 2.001762 BFGS: 424 16:05:05 -684.310143 1.700307 BFGS: 425 16:05:05 -684.362804 0.795952 BFGS: 426 16:05:06 -684.389065 0.895184 BFGS: 427 16:05:06 -684.404460 0.791044 BFGS: 428 16:05:06 -684.417186 0.505707 BFGS: 429 16:05:06 -684.422045 0.248109 BFGS: 430 16:05:06 -684.424147 0.089975 BFGS: 431 16:05:06 -684.424345 0.026906 BFGS: 432 16:05:06 -684.424372 0.011910 BFGS: 433 16:05:06 -684.424376 0.004468 BFGS: 434 16:05:06 -684.424376 0.001325 BFGS: 435 16:05:06 -684.424376 0.000374 BFGS: 436 16:05:06 -684.424376 0.000155 BFGS: 437 16:05:06 -684.424376 0.000014 BFGS: 438 16:05:06 -684.424376 0.000002 BFGS: 439 16:05:06 -684.424376 0.000000 BFGS: 440 16:05:06 -684.424376 0.000000 BFGS: 441 16:05:06 -684.424376 0.000000 BFGS: 442 16:05:06 -684.424376 0.000000 Minimization converged after 442 steps. Maximum force component: 9.811177396449206e-09 eV/Angstrom Maximum stress component: 5.228180998981272e-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 = [[4.67559884e-01 2.00233156e-34 0.00000000e+00] [5.32440116e-01 0.00000000e+00 5.00000000e-01] [9.67559884e-01 5.00000000e-01 0.00000000e+00] [3.24401164e-02 5.00000000e-01 5.00000000e-01] [8.49443783e-17 3.74841605e-01 2.50000000e-01] [8.49443783e-17 6.25158395e-01 7.50000000e-01] [5.00000000e-01 8.74841605e-01 2.50000000e-01] [5.00000000e-01 1.25158395e-01 7.50000000e-01] [8.12319200e-01 4.32148159e-01 7.28176724e-01] [1.87680800e-01 5.67851841e-01 2.28176724e-01] [1.87680800e-01 4.32148159e-01 7.71823276e-01] [8.12319200e-01 5.67851841e-01 2.71823276e-01] [3.12319200e-01 9.32148159e-01 7.28176724e-01] [6.87680800e-01 6.78518415e-02 2.28176724e-01] [6.87680800e-01 9.32148159e-01 7.71823276e-01] [3.12319200e-01 6.78518415e-02 2.71823276e-01] [4.59580217e-01 3.30212191e-01 4.74596560e-01] [5.40419783e-01 6.69787809e-01 9.74596560e-01] [5.40419783e-01 3.30212191e-01 2.54034400e-02] [4.59580217e-01 6.69787809e-01 5.25403440e-01] [9.59580217e-01 8.30212191e-01 4.74596560e-01] [4.04197828e-02 1.69787809e-01 9.74596560e-01] [4.04197828e-02 8.30212191e-01 2.54034400e-02] [9.59580217e-01 1.69787809e-01 5.25403440e-01]] cellpar = Cell([3.4492600159169253, 5.760418737315695, 4.3222784525742615]) forces = [[ 7.78466253e-09 2.27208457e-30 2.72774119e-29] [-7.78466253e-09 0.00000000e+00 2.72774119e-29] [ 7.78466253e-09 -6.81625371e-30 -1.02290295e-29] [-7.78466253e-09 0.00000000e+00 5.45548239e-29] [ 0.00000000e+00 9.81117740e-09 1.36387060e-29] [ 0.00000000e+00 -9.81117740e-09 1.36387060e-29] [ 0.00000000e+00 9.81117740e-09 1.36387060e-29] [ 0.00000000e+00 -9.81117740e-09 1.36387060e-29] [ 5.46700897e-09 3.46335344e-09 -3.50180297e-09] [-5.46700897e-09 -3.46335344e-09 -3.50180297e-09] [-5.46700897e-09 3.46335344e-09 3.50180297e-09] [ 5.46700897e-09 -3.46335344e-09 3.50180297e-09] [ 5.46700897e-09 3.46335344e-09 -3.50180297e-09] [-5.46700897e-09 -3.46335344e-09 -3.50180297e-09] [-5.46700897e-09 3.46335344e-09 3.50180297e-09] [ 5.46700897e-09 -3.46335344e-09 3.50180297e-09] [-9.77753832e-10 4.27173122e-09 1.43816100e-09] [ 9.77753832e-10 -4.27173122e-09 1.43816100e-09] [ 9.77753832e-10 4.27173122e-09 -1.43816100e-09] [-9.77753832e-10 -4.27173122e-09 -1.43816100e-09] [-9.77753832e-10 4.27173122e-09 1.43816100e-09] [ 9.77753832e-10 -4.27173122e-09 1.43816100e-09] [ 9.77753832e-10 4.27173122e-09 -1.43816100e-09] [-9.77753832e-10 -4.27173122e-09 -1.43816100e-09]] stress = [5.22818100e-10 5.14421752e-10 2.17213620e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -28.517682349394462 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 16:05:11 -106.485031 22.159743 BFGS: 1 16:05:11 -120.253680 18.981530 BFGS: 2 16:05:11 -129.433779 23.214368 BFGS: 3 16:05:11 -139.314565 16.955880 BFGS: 4 16:05:11 -146.469180 14.190201 BFGS: 5 16:05:11 -151.975956 10.870561 BFGS: 6 16:05:12 -156.560302 9.036283 BFGS: 7 16:05:12 -159.504552 5.729812 BFGS: 8 16:05:12 -161.863168 3.640090 BFGS: 9 16:05:12 -163.307877 2.897180 BFGS: 10 16:05:12 -164.138584 3.673421 BFGS: 11 16:05:12 -164.732134 4.208844 BFGS: 12 16:05:12 -165.236158 4.617257 BFGS: 13 16:05:12 -165.708944 4.949479 BFGS: 14 16:05:12 -166.172206 5.251954 BFGS: 15 16:05:12 -166.632508 5.504884 BFGS: 16 16:05:12 -167.094902 5.735496 BFGS: 17 16:05:12 -167.560750 5.951550 BFGS: 18 16:05:12 -168.030458 6.157040 BFGS: 19 16:05:12 -168.503839 6.354703 BFGS: 20 16:05:12 -168.980382 6.546439 BFGS: 21 16:05:12 -169.459412 6.733561 BFGS: 22 16:05:12 -169.940199 6.916940 BFGS: 23 16:05:12 -170.422061 7.097069 BFGS: 24 16:05:12 -170.904472 7.274106 BFGS: 25 16:05:12 -171.387108 7.447935 BFGS: 26 16:05:12 -171.869803 7.618282 BFGS: 27 16:05:12 -172.352531 7.784794 BFGS: 28 16:05:12 -172.835253 7.947009 BFGS: 29 16:05:12 -173.318341 8.105936 BFGS: 30 16:05:12 -173.802253 8.258567 BFGS: 31 16:05:12 -174.286447 8.405756 BFGS: 32 16:05:13 -174.771284 8.547156 BFGS: 33 16:05:13 -175.257579 8.684199 BFGS: 34 16:05:13 -175.746894 8.813152 BFGS: 35 16:05:13 -176.239450 8.935407 BFGS: 36 16:05:13 -176.736944 9.050733 BFGS: 37 16:05:13 -177.241791 9.158968 BFGS: 38 16:05:13 -177.757594 9.260125 BFGS: 39 16:05:13 -178.291025 9.359701 BFGS: 40 16:05:13 -178.848110 9.586567 BFGS: 41 16:05:13 -179.441303 9.828292 BFGS: 42 16:05:13 -180.090000 10.093162 BFGS: 43 16:05:13 -180.824196 10.406395 BFGS: 44 16:05:14 -181.629588 10.725504 BFGS: 45 16:05:14 -182.556571 11.075835 BFGS: 46 16:05:14 -183.674332 11.470357 BFGS: 47 16:05:14 -185.071844 11.894778 BFGS: 48 16:05:14 -186.857845 12.353210 BFGS: 49 16:05:14 -189.137748 12.807029 BFGS: 50 16:05:14 -191.913969 13.121508 BFGS: 51 16:05:14 -194.695293 12.912573 BFGS: 52 16:05:14 -196.041460 12.177590 BFGS: 53 16:05:14 -196.714143 11.973496 BFGS: 54 16:05:15 -197.346514 11.948182 BFGS: 55 16:05:15 -197.987485 11.975398 BFGS: 56 16:05:15 -198.645704 12.023363 BFGS: 57 16:05:15 -199.322493 12.079884 BFGS: 58 16:05:15 -199.999258 12.141254 BFGS: 59 16:05:15 -200.674335 12.174822 BFGS: 60 16:05:15 -201.363263 12.212309 BFGS: 61 16:05:15 -202.072477 12.262946 BFGS: 62 16:05:15 -202.804920 12.325595 BFGS: 63 16:05:15 -203.562108 12.398942 BFGS: 64 16:05:15 -204.347271 12.486926 BFGS: 65 16:05:15 -205.163848 12.577268 BFGS: 66 16:05:15 -206.015975 12.673307 BFGS: 67 16:05:15 -206.909376 12.776499 BFGS: 68 16:05:15 -207.850374 12.887597 BFGS: 69 16:05:15 -208.846156 13.007543 BFGS: 70 16:05:15 -209.905038 13.137519 BFGS: 71 16:05:15 -211.036867 13.278961 BFGS: 72 16:05:15 -212.251436 13.433475 BFGS: 73 16:05:15 -213.561563 13.604104 BFGS: 74 16:05:15 -214.980009 13.790741 BFGS: 75 16:05:15 -216.522434 14.002623 BFGS: 76 16:05:15 -218.204449 14.231391 BFGS: 77 16:05:15 -220.047681 14.492710 BFGS: 78 16:05:15 -222.072774 14.770798 BFGS: 79 16:05:15 -224.304465 15.078958 BFGS: 80 16:05:15 -226.769496 15.419686 BFGS: 81 16:05:15 -229.498363 15.795409 BFGS: 82 16:05:15 -232.521658 16.212644 BFGS: 83 16:05:15 -235.871902 16.665220 BFGS: 84 16:05:15 -239.583846 17.155502 BFGS: 85 16:05:15 -243.692212 17.662692 BFGS: 86 16:05:15 -248.225940 18.181743 BFGS: 87 16:05:15 -253.189781 18.685593 BFGS: 88 16:05:15 -258.559351 19.127289 BFGS: 89 16:05:15 -264.247360 19.430091 BFGS: 90 16:05:15 -270.032405 19.500175 BFGS: 91 16:05:15 -275.391670 19.297503 BFGS: 92 16:05:15 -278.919644 19.050856 BFGS: 93 16:05:15 -281.729790 18.816284 BFGS: 94 16:05:16 -284.218336 18.596933 BFGS: 95 16:05:16 -286.542758 18.376166 BFGS: 96 16:05:16 -288.783571 18.147347 BFGS: 97 16:05:16 -290.980485 17.866776 BFGS: 98 16:05:16 -293.182469 17.479152 BFGS: 99 16:05:16 -295.383149 16.922571 BFGS: 100 16:05:16 -297.147587 16.207956 BFGS: 101 16:05:16 -298.396826 15.472729 BFGS: 102 16:05:16 -299.272398 14.833790 BFGS: 103 16:05:16 -299.944254 14.337024 BFGS: 104 16:05:16 -300.532719 13.990256 BFGS: 105 16:05:16 -301.101873 15.456976 BFGS: 106 16:05:16 -301.678537 16.708979 BFGS: 107 16:05:16 -302.273048 17.825164 BFGS: 108 16:05:16 -302.882821 18.879514 BFGS: 109 16:05:16 -303.650318 19.621562 BFGS: 110 16:05:16 -304.717897 20.015910 BFGS: 111 16:05:16 -306.254684 19.929959 BFGS: 112 16:05:16 -308.401403 19.808976 BFGS: 113 16:05:16 -310.126691 22.699661 BFGS: 114 16:05:16 -314.083712 18.855384 BFGS: 115 16:05:16 -316.925927 15.875890 BFGS: 116 16:05:16 -320.233358 17.029842 BFGS: 117 16:05:16 -323.992633 17.270870 BFGS: 118 16:05:16 -328.141198 16.627595 BFGS: 119 16:05:16 -331.615581 15.386548 BFGS: 120 16:05:16 -334.407377 13.776454 BFGS: 121 16:05:17 -336.998733 13.218371 BFGS: 122 16:05:17 -339.426624 12.648954 BFGS: 123 16:05:17 -341.976046 13.319979 BFGS: 124 16:05:17 -344.439799 15.062900 BFGS: 125 16:05:17 -347.013663 16.685613 BFGS: 126 16:05:17 -350.274509 18.134978 BFGS: 127 16:05:17 -354.262677 18.984581 BFGS: 128 16:05:17 -358.971822 21.964641 BFGS: 129 16:05:17 -364.366102 25.034385 BFGS: 130 16:05:17 -370.290787 27.197758 BFGS: 131 16:05:17 -376.377527 27.665428 BFGS: 132 16:05:17 -381.857994 24.200673 BFGS: 133 16:05:17 -386.555273 17.278940 BFGS: 134 16:05:17 -389.950676 16.663452 BFGS: 135 16:05:17 -392.566822 14.629635 BFGS: 136 16:05:17 -394.535898 12.556634 BFGS: 137 16:05:17 -395.964262 12.109445 BFGS: 138 16:05:17 -397.318070 12.321595 BFGS: 139 16:05:17 -398.663871 12.598708 BFGS: 140 16:05:17 -400.017904 12.844697 BFGS: 141 16:05:17 -401.389379 13.744848 BFGS: 142 16:05:17 -402.793609 14.813965 BFGS: 143 16:05:17 -404.244449 15.724492 BFGS: 144 16:05:17 -405.761335 16.489726 BFGS: 145 16:05:18 -407.400650 17.109500 BFGS: 146 16:05:18 -409.165462 17.476833 BFGS: 147 16:05:18 -410.542630 18.813589 BFGS: 148 16:05:18 -411.732303 20.014566 BFGS: 149 16:05:18 -412.825632 20.797865 BFGS: 150 16:05:18 -413.867634 21.286638 BFGS: 151 16:05:18 -414.883650 21.550142 BFGS: 152 16:05:18 -415.882947 21.650692 BFGS: 153 16:05:18 -416.875790 21.613135 BFGS: 154 16:05:18 -417.867405 21.453398 BFGS: 155 16:05:18 -418.862416 21.185920 BFGS: 156 16:05:18 -419.860701 20.831695 BFGS: 157 16:05:18 -420.868501 20.392481 BFGS: 158 16:05:18 -421.888262 19.886174 BFGS: 159 16:05:18 -422.920548 19.340812 BFGS: 160 16:05:18 -423.969514 18.764907 BFGS: 161 16:05:18 -425.031849 18.199141 BFGS: 162 16:05:18 -426.117532 17.630650 BFGS: 163 16:05:18 -427.223983 17.104841 BFGS: 164 16:05:18 -428.357002 16.634209 BFGS: 165 16:05:18 -429.519453 16.241870 BFGS: 166 16:05:18 -430.677526 15.963743 BFGS: 167 16:05:18 -431.791994 15.800523 BFGS: 168 16:05:18 -432.868075 15.751893 BFGS: 169 16:05:18 -433.915209 15.800216 BFGS: 170 16:05:18 -434.935877 15.932845 BFGS: 171 16:05:18 -435.933148 16.139419 BFGS: 172 16:05:18 -436.912949 16.403045 BFGS: 173 16:05:18 -437.877314 16.714407 BFGS: 174 16:05:18 -438.830899 17.065777 BFGS: 175 16:05:18 -439.774997 17.450200 BFGS: 176 16:05:19 -440.715574 17.866299 BFGS: 177 16:05:19 -441.654859 18.293228 BFGS: 178 16:05:19 -442.593917 18.718048 BFGS: 179 16:05:19 -443.535322 19.132610 BFGS: 180 16:05:19 -444.483888 19.527841 BFGS: 181 16:05:19 -445.444579 19.898575 BFGS: 182 16:05:19 -446.421562 20.235340 BFGS: 183 16:05:19 -447.421833 20.540140 BFGS: 184 16:05:19 -448.449888 20.809451 BFGS: 185 16:05:19 -449.512789 21.041124 BFGS: 186 16:05:19 -450.615858 21.236761 BFGS: 187 16:05:19 -451.765127 21.396799 BFGS: 188 16:05:19 -452.965288 21.522995 BFGS: 189 16:05:19 -454.222924 21.615240 BFGS: 190 16:05:19 -455.532392 21.678332 BFGS: 191 16:05:19 -456.891113 21.717015 BFGS: 192 16:05:19 -458.283467 21.726273 BFGS: 193 16:05:19 -459.690370 21.714999 BFGS: 194 16:05:19 -461.131429 21.479979 BFGS: 195 16:05:19 -462.551934 20.925948 BFGS: 196 16:05:19 -463.918752 20.303019 BFGS: 197 16:05:19 -465.216317 19.803201 BFGS: 198 16:05:19 -466.417967 19.427865 BFGS: 199 16:05:19 -467.466349 19.166652 BFGS: 200 16:05:19 -468.287420 18.939896 BFGS: 201 16:05:19 -468.820958 18.648077 BFGS: 202 16:05:19 -469.122907 18.343372 BFGS: 203 16:05:19 -470.111856 17.147768 BFGS: 204 16:05:19 -471.284480 15.319399 BFGS: 205 16:05:19 -472.491546 14.545788 BFGS: 206 16:05:19 -473.813480 14.538256 BFGS: 207 16:05:19 -475.489372 14.726526 BFGS: 208 16:05:19 -477.227307 14.667906 BFGS: 209 16:05:20 -479.082807 15.133881 BFGS: 210 16:05:20 -481.051282 17.148010 BFGS: 211 16:05:20 -483.163167 19.362160 BFGS: 212 16:05:20 -485.119477 21.294616 BFGS: 213 16:05:20 -486.909762 22.786927 BFGS: 214 16:05:20 -488.553939 23.801943 BFGS: 215 16:05:20 -490.071923 24.372895 BFGS: 216 16:05:20 -491.479549 24.547041 BFGS: 217 16:05:20 -492.798062 24.390767 BFGS: 218 16:05:20 -494.056034 23.963613 BFGS: 219 16:05:20 -495.281731 23.334945 BFGS: 220 16:05:20 -496.499639 22.570705 BFGS: 221 16:05:20 -497.725720 21.700079 BFGS: 222 16:05:20 -498.970793 20.773009 BFGS: 223 16:05:20 -500.237291 19.793056 BFGS: 224 16:05:20 -501.529549 18.759634 BFGS: 225 16:05:20 -502.850243 17.682059 BFGS: 226 16:05:20 -504.197226 16.537126 BFGS: 227 16:05:20 -505.573885 15.330731 BFGS: 228 16:05:20 -506.970341 14.048175 BFGS: 229 16:05:20 -508.389031 12.675874 BFGS: 230 16:05:20 -509.804314 11.821035 BFGS: 231 16:05:20 -511.209510 11.709081 BFGS: 232 16:05:20 -512.573031 11.528220 BFGS: 233 16:05:20 -513.862903 11.243338 BFGS: 234 16:05:20 -515.057055 10.857941 BFGS: 235 16:05:20 -516.130135 10.400872 BFGS: 236 16:05:20 -517.105089 9.892741 BFGS: 237 16:05:21 -518.054355 10.442646 BFGS: 238 16:05:21 -519.111787 12.067679 BFGS: 239 16:05:21 -520.317091 13.552165 BFGS: 240 16:05:21 -521.445161 14.708697 BFGS: 241 16:05:21 -522.493864 15.573000 BFGS: 242 16:05:21 -523.460244 16.627876 BFGS: 243 16:05:21 -524.353517 17.458888 BFGS: 244 16:05:21 -525.206911 18.069045 BFGS: 245 16:05:21 -526.039217 17.971184 BFGS: 246 16:05:21 -526.822186 17.668158 BFGS: 247 16:05:21 -527.492868 18.771446 BFGS: 248 16:05:21 -528.018616 19.676088 BFGS: 249 16:05:21 -528.607725 20.231277 BFGS: 250 16:05:21 -529.303459 20.608079 BFGS: 251 16:05:21 -530.107188 20.985358 BFGS: 252 16:05:21 -530.893433 21.402627 BFGS: 253 16:05:21 -531.553732 21.827892 BFGS: 254 16:05:21 -532.082040 22.204124 BFGS: 255 16:05:21 -532.513140 22.486575 BFGS: 256 16:05:21 -532.890930 22.723716 BFGS: 257 16:05:22 -533.229733 22.863507 BFGS: 258 16:05:22 -533.542550 22.979873 BFGS: 259 16:05:22 -533.831185 23.014469 BFGS: 260 16:05:22 -534.098383 23.044969 BFGS: 261 16:05:22 -534.348214 23.013024 BFGS: 262 16:05:22 -534.583454 22.985246 BFGS: 263 16:05:22 -534.805244 22.903928 BFGS: 264 16:05:22 -535.017231 22.827926 BFGS: 265 16:05:22 -535.221195 22.706778 BFGS: 266 16:05:22 -535.416951 22.595560 BFGS: 267 16:05:22 -535.608365 22.456157 BFGS: 268 16:05:22 -535.790441 22.326996 BFGS: 269 16:05:22 -535.970183 22.145748 BFGS: 270 16:05:22 -536.142479 21.985222 BFGS: 271 16:05:22 -536.313861 21.785091 BFGS: 272 16:05:22 -536.475541 21.596903 BFGS: 273 16:05:22 -536.638849 21.397036 BFGS: 274 16:05:22 -536.789527 21.192434 BFGS: 275 16:05:22 -536.944026 20.978572 BFGS: 276 16:05:23 -537.087284 20.773213 BFGS: 277 16:05:23 -537.234043 20.548588 BFGS: 278 16:05:23 -537.373928 20.320777 BFGS: 279 16:05:23 -537.521937 20.118232 BFGS: 280 16:05:23 -537.668097 19.883411 BFGS: 281 16:05:23 -537.832555 19.666919 BFGS: 282 16:05:23 -538.011321 19.440767 BFGS: 283 16:05:23 -538.223628 19.918271 BFGS: 284 16:05:23 -538.467547 20.583577 BFGS: 285 16:05:23 -538.766327 21.192877 BFGS: 286 16:05:23 -539.113007 21.688074 BFGS: 287 16:05:23 -539.527171 22.090986 BFGS: 288 16:05:23 -540.001361 22.338895 BFGS: 289 16:05:23 -540.559282 22.464949 BFGS: 290 16:05:23 -541.172330 22.380094 BFGS: 291 16:05:23 -541.905381 22.144428 BFGS: 292 16:05:23 -542.686304 21.624045 BFGS: 293 16:05:23 -543.537903 20.961451 BFGS: 294 16:05:23 -544.397651 19.973245 BFGS: 295 16:05:24 -545.246880 19.011987 BFGS: 296 16:05:24 -546.107471 17.680237 BFGS: 297 16:05:24 -546.947972 16.565708 BFGS: 298 16:05:24 -547.709541 14.924504 BFGS: 299 16:05:24 -547.915137 14.674444 BFGS: 300 16:05:24 -548.061712 14.250222 BFGS: 301 16:05:24 -548.166617 13.867683 BFGS: 302 16:05:24 -548.228161 13.401482 BFGS: 303 16:05:24 -548.250948 13.158708 BFGS: 304 16:05:24 -548.263382 12.817523 BFGS: 305 16:05:24 -548.264869 12.773024 BFGS: 306 16:05:24 -548.276731 12.502239 BFGS: 307 16:05:24 -548.290037 12.357375 BFGS: 308 16:05:24 -548.339819 12.104179 BFGS: 309 16:05:24 -548.452052 12.195463 BFGS: 310 16:05:24 -548.766876 12.438793 BFGS: 311 16:05:24 -549.583510 14.630309 BFGS: 312 16:05:24 -551.247436 18.533584 BFGS: 313 16:05:24 -552.843040 20.839091 BFGS: 314 16:05:24 -554.410727 22.186156 BFGS: 315 16:05:24 -555.954723 22.965282 BFGS: 316 16:05:24 -557.468623 23.360813 BFGS: 317 16:05:24 -558.935545 23.473769 BFGS: 318 16:05:24 -560.402366 23.334569 BFGS: 319 16:05:25 -561.855168 22.982635 BFGS: 320 16:05:25 -563.292430 22.421741 BFGS: 321 16:05:25 -564.680246 21.693770 BFGS: 322 16:05:25 -566.070130 20.710583 BFGS: 323 16:05:25 -567.451227 19.476532 BFGS: 324 16:05:25 -568.788907 17.966711 BFGS: 325 16:05:25 -570.063029 16.147045 BFGS: 326 16:05:25 -571.217275 14.008933 BFGS: 327 16:05:25 -572.224461 11.467857 BFGS: 328 16:05:25 -573.014156 8.888949 BFGS: 329 16:05:25 -573.572328 9.510192 BFGS: 330 16:05:25 -573.861901 10.099409 BFGS: 331 16:05:25 -573.962787 9.977098 BFGS: 332 16:05:25 -574.075378 10.220248 BFGS: 333 16:05:25 -574.128401 10.140285 BFGS: 334 16:05:25 -574.168315 10.176346 BFGS: 335 16:05:25 -574.170553 10.233653 BFGS: 336 16:05:25 -574.172839 10.297673 BFGS: 337 16:05:25 -574.173367 10.301056 BFGS: 338 16:05:25 -574.174725 10.290643 BFGS: 339 16:05:26 -574.177393 10.269342 BFGS: 340 16:05:26 -574.184981 10.223714 BFGS: 341 16:05:26 -574.204123 10.141029 BFGS: 342 16:05:26 -574.254590 9.980374 BFGS: 343 16:05:26 -574.384106 9.662578 BFGS: 344 16:05:26 -574.711796 9.016038 BFGS: 345 16:05:26 -575.261208 8.129742 BFGS: 346 16:05:26 -575.808402 7.410112 BFGS: 347 16:05:26 -576.371237 6.757733 BFGS: 348 16:05:26 -576.944918 6.171034 BFGS: 349 16:05:26 -577.523466 5.894593 BFGS: 350 16:05:26 -578.093832 5.666220 BFGS: 351 16:05:26 -578.646954 5.342368 BFGS: 352 16:05:26 -579.173354 4.999948 BFGS: 353 16:05:26 -579.664753 4.657120 BFGS: 354 16:05:26 -580.104754 4.275953 BFGS: 355 16:05:26 -580.485367 3.868638 BFGS: 356 16:05:26 -580.822649 3.408897 BFGS: 357 16:05:26 -581.096669 2.904244 BFGS: 358 16:05:26 -581.305280 2.375355 BFGS: 359 16:05:27 -581.443131 2.162831 BFGS: 360 16:05:27 -581.511190 2.119277 BFGS: 361 16:05:27 -581.516793 2.117369 BFGS: 362 16:05:27 -581.516972 2.123516 BFGS: 363 16:05:27 -581.519491 2.173693 BFGS: 364 16:05:27 -581.522050 2.184740 BFGS: 365 16:05:27 -581.530920 2.156249 BFGS: 366 16:05:27 -581.548384 2.045430 BFGS: 367 16:05:27 -581.587958 1.937102 BFGS: 368 16:05:27 -581.651832 2.017616 BFGS: 369 16:05:27 -581.724960 1.722891 BFGS: 370 16:05:27 -581.799029 1.121894 BFGS: 371 16:05:27 -581.831500 0.389670 BFGS: 372 16:05:27 -581.836686 0.178287 BFGS: 373 16:05:27 -581.838468 0.093299 BFGS: 374 16:05:27 -581.838744 0.041206 BFGS: 375 16:05:27 -581.838804 0.008022 BFGS: 376 16:05:27 -581.838806 0.001076 BFGS: 377 16:05:27 -581.838806 0.000206 BFGS: 378 16:05:27 -581.838806 0.000078 BFGS: 379 16:05:27 -581.838806 0.000016 BFGS: 380 16:05:27 -581.838806 0.000002 BFGS: 381 16:05:28 -581.838806 0.000000 BFGS: 382 16:05:28 -581.838806 0.000000 BFGS: 383 16:05:28 -581.838806 0.000000 BFGS: 384 16:05:28 -581.838806 0.000000 BFGS: 385 16:05:28 -581.838806 0.000000 Minimization converged after 385 steps. Maximum force component: 5.213559606302926e-09 eV/Angstrom Maximum stress component: 3.231077504896063e-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 = [[5.00000000e-01 4.75463955e-34 0.00000000e+00] [5.00000000e-01 2.74280448e-32 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.54667824e-32] [1.02789169e-12 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.38048300e-01 2.50000000e-01] [0.00000000e+00 1.61951700e-01 7.50000000e-01] [5.00000000e-01 3.38048300e-01 2.50000000e-01] [5.00000000e-01 6.61951700e-01 7.50000000e-01] [6.04102463e-01 8.57750288e-01 7.50000000e-01] [3.95897537e-01 1.42249712e-01 2.50000000e-01] [3.95897537e-01 8.57750288e-01 7.50000000e-01] [6.04102463e-01 1.42249712e-01 2.50000000e-01] [1.04102463e-01 3.57750288e-01 7.50000000e-01] [8.95897537e-01 6.42249712e-01 2.50000000e-01] [8.95897537e-01 3.57750288e-01 7.50000000e-01] [1.04102463e-01 6.42249712e-01 2.50000000e-01] [7.18351677e-01 1.29862909e-01 7.50000000e-01] [2.81648323e-01 8.70137091e-01 2.50000000e-01] [2.81648323e-01 1.29862909e-01 7.50000000e-01] [7.18351677e-01 8.70137091e-01 2.50000000e-01] [2.18351677e-01 6.29862909e-01 7.50000000e-01] [7.81648323e-01 3.70137091e-01 2.50000000e-01] [7.81648323e-01 6.29862909e-01 7.50000000e-01] [2.18351677e-01 3.70137091e-01 2.50000000e-01]] cellpar = Cell([6.134890236423929, 5.799668609752441, 3.1009090530170433]) forces = [[ 3.42843823e-09 0.00000000e+00 0.00000000e+00] [-3.42843823e-09 9.15026366e-30 0.00000000e+00] [ 3.42843823e-09 0.00000000e+00 0.00000000e+00] [-3.42843823e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 5.88098045e-10 -1.91108275e-32] [ 0.00000000e+00 -5.88098045e-10 0.00000000e+00] [ 0.00000000e+00 5.88098045e-10 0.00000000e+00] [ 0.00000000e+00 -5.88098045e-10 0.00000000e+00] [ 5.21355961e-09 8.25502082e-10 -9.96066273e-11] [-5.21355961e-09 -8.25502082e-10 -9.96066273e-11] [-5.21355961e-09 8.25502082e-10 9.96066273e-11] [ 5.21355961e-09 -8.25502082e-10 9.96066273e-11] [ 5.21355961e-09 8.25502082e-10 -9.96066273e-11] [-5.21355961e-09 -8.25502082e-10 -9.96066273e-11] [-5.21355961e-09 8.25502082e-10 9.96066273e-11] [ 5.21355961e-09 -8.25502082e-10 9.96066273e-11] [-2.53339462e-10 -4.92280755e-10 1.04322353e-09] [ 2.53339462e-10 4.92280755e-10 1.04322353e-09] [ 2.53339462e-10 -4.92280755e-10 -1.04322353e-09] [-2.53339462e-10 4.92280755e-10 -1.04322353e-09] [-2.53339462e-10 -4.92280755e-10 1.04322353e-09] [ 2.53339462e-10 4.92280755e-10 1.04322353e-09] [ 2.53339462e-10 -4.92280755e-10 -1.04322353e-09] [-2.53339462e-10 4.92280755e-10 -1.04322353e-09]] stress = [-3.23107750e-10 2.26862572e-11 -4.64709303e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -24.243283602148907 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 16:05:32 -93.035966 24.305016 BFGS: 1 16:05:32 -101.622645 22.217900 BFGS: 2 16:05:32 -109.929780 19.227458 BFGS: 3 16:05:32 -118.933946 16.497187 BFGS: 4 16:05:32 -127.107216 14.939423 BFGS: 5 16:05:33 -134.059262 12.936312 BFGS: 6 16:05:33 -140.494691 12.025903 BFGS: 7 16:05:33 -145.677840 9.748288 BFGS: 8 16:05:33 -150.318896 9.385361 BFGS: 9 16:05:33 -153.678098 7.150149 BFGS: 10 16:05:33 -156.072552 5.623304 BFGS: 11 16:05:33 -157.553700 4.202865 BFGS: 12 16:05:33 -158.225296 4.231379 BFGS: 13 16:05:33 -158.613378 4.633904 BFGS: 14 16:05:33 -158.941020 4.869716 BFGS: 15 16:05:33 -159.257450 5.033292 BFGS: 16 16:05:33 -159.574026 5.164466 BFGS: 17 16:05:33 -159.893566 5.281753 BFGS: 18 16:05:33 -160.216742 5.394315 BFGS: 19 16:05:33 -160.543589 5.506808 BFGS: 20 16:05:33 -160.873858 5.621631 BFGS: 21 16:05:33 -161.207079 5.745627 BFGS: 22 16:05:33 -161.547208 5.868235 BFGS: 23 16:05:33 -161.897316 5.985971 BFGS: 24 16:05:33 -162.260393 6.108128 BFGS: 25 16:05:33 -162.639335 6.219413 BFGS: 26 16:05:33 -163.034646 6.330799 BFGS: 27 16:05:33 -163.447691 6.437945 BFGS: 28 16:05:33 -163.878915 6.543640 BFGS: 29 16:05:33 -164.329210 6.653037 BFGS: 30 16:05:33 -164.799570 6.756836 BFGS: 31 16:05:33 -165.290203 6.865498 BFGS: 32 16:05:34 -165.802596 6.973788 BFGS: 33 16:05:34 -166.336559 7.079913 BFGS: 34 16:05:34 -166.892391 7.187884 BFGS: 35 16:05:34 -167.470928 7.297996 BFGS: 36 16:05:34 -168.073206 7.410562 BFGS: 37 16:05:34 -168.700392 7.525847 BFGS: 38 16:05:34 -169.353704 7.646586 BFGS: 39 16:05:34 -170.035377 7.771200 BFGS: 40 16:05:34 -170.747519 7.896660 BFGS: 41 16:05:34 -171.490972 8.026736 BFGS: 42 16:05:34 -172.268186 8.161796 BFGS: 43 16:05:34 -173.082089 8.302301 BFGS: 44 16:05:34 -173.936217 8.448799 BFGS: 45 16:05:34 -174.834874 8.601929 BFGS: 46 16:05:34 -175.783348 8.762421 BFGS: 47 16:05:34 -176.788196 8.931093 BFGS: 48 16:05:34 -177.858023 9.138838 BFGS: 49 16:05:34 -178.998276 9.325329 BFGS: 50 16:05:34 -180.227401 9.523056 BFGS: 51 16:05:34 -181.530877 9.727580 BFGS: 52 16:05:34 -182.916819 10.013658 BFGS: 53 16:05:34 -184.399104 10.327804 BFGS: 54 16:05:35 -185.986179 10.636601 BFGS: 55 16:05:35 -187.676191 10.935269 BFGS: 56 16:05:35 -189.432629 11.167227 BFGS: 57 16:05:35 -191.163484 11.262918 BFGS: 58 16:05:35 -192.754545 11.183624 BFGS: 59 16:05:35 -194.118549 10.954123 BFGS: 60 16:05:35 -195.237060 10.731980 BFGS: 61 16:05:35 -196.254945 10.680339 BFGS: 62 16:05:35 -197.233170 10.636208 BFGS: 63 16:05:35 -198.192325 10.596701 BFGS: 64 16:05:35 -199.139362 10.559626 BFGS: 65 16:05:35 -200.077151 10.523024 BFGS: 66 16:05:35 -201.005625 10.486268 BFGS: 67 16:05:35 -201.924953 10.448823 BFGS: 68 16:05:35 -202.835322 10.410414 BFGS: 69 16:05:35 -203.737166 10.372618 BFGS: 70 16:05:35 -204.631673 10.331969 BFGS: 71 16:05:35 -205.519427 10.290290 BFGS: 72 16:05:35 -206.402500 10.247738 BFGS: 73 16:05:35 -207.281531 10.211698 BFGS: 74 16:05:35 -208.157395 10.166420 BFGS: 75 16:05:35 -209.032038 10.119509 BFGS: 76 16:05:35 -209.906673 10.070657 BFGS: 77 16:05:35 -210.782205 10.019403 BFGS: 78 16:05:35 -211.659016 9.965098 BFGS: 79 16:05:35 -212.536706 9.906901 BFGS: 80 16:05:35 -213.414282 9.853939 BFGS: 81 16:05:35 -214.291078 9.786047 BFGS: 82 16:05:35 -215.167326 9.716229 BFGS: 83 16:05:35 -216.042766 9.636618 BFGS: 84 16:05:35 -216.917872 9.550395 BFGS: 85 16:05:35 -217.793135 9.457102 BFGS: 86 16:05:35 -218.669171 9.356278 BFGS: 87 16:05:35 -219.546724 9.247462 BFGS: 88 16:05:35 -220.426678 9.130188 BFGS: 89 16:05:36 -221.310167 9.012310 BFGS: 90 16:05:36 -222.197836 8.876878 BFGS: 91 16:05:36 -223.092226 8.735715 BFGS: 92 16:05:36 -223.994659 8.829068 BFGS: 93 16:05:36 -224.908243 9.036572 BFGS: 94 16:05:36 -225.835949 9.257912 BFGS: 95 16:05:36 -226.780643 9.499373 BFGS: 96 16:05:36 -227.745569 9.763127 BFGS: 97 16:05:36 -228.734113 10.059983 BFGS: 98 16:05:36 -229.751432 10.402937 BFGS: 99 16:05:36 -230.782324 10.779360 BFGS: 100 16:05:36 -231.804499 11.169805 BFGS: 101 16:05:36 -232.811080 11.575932 BFGS: 102 16:05:36 -233.822205 11.980985 BFGS: 103 16:05:36 -234.858220 12.389837 BFGS: 104 16:05:36 -235.929694 12.800004 BFGS: 105 16:05:36 -236.988749 13.190537 BFGS: 106 16:05:36 -238.035225 13.568939 BFGS: 107 16:05:36 -239.072087 13.941749 BFGS: 108 16:05:36 -240.101881 14.312358 BFGS: 109 16:05:36 -241.129479 14.686017 BFGS: 110 16:05:36 -242.145279 15.050226 BFGS: 111 16:05:36 -243.158953 15.419829 BFGS: 112 16:05:36 -244.161156 15.781836 BFGS: 113 16:05:36 -245.145853 16.131864 BFGS: 114 16:05:36 -246.130670 16.498004 BFGS: 115 16:05:36 -247.086052 16.832630 BFGS: 116 16:05:36 -247.860866 16.934922 BFGS: 117 16:05:36 -249.065714 17.558792 BFGS: 118 16:05:36 -250.296364 18.102941 BFGS: 119 16:05:36 -251.511182 18.589749 BFGS: 120 16:05:36 -252.726067 19.046327 BFGS: 121 16:05:36 -253.900770 19.468661 BFGS: 122 16:05:36 -254.994273 19.847088 BFGS: 123 16:05:36 -255.927984 20.147688 BFGS: 124 16:05:37 -256.812192 20.463864 BFGS: 125 16:05:37 -257.641776 20.776363 BFGS: 126 16:05:37 -258.424883 21.073211 BFGS: 127 16:05:37 -259.172359 21.349820 BFGS: 128 16:05:37 -259.897279 21.609603 BFGS: 129 16:05:37 -260.608278 21.855233 BFGS: 130 16:05:37 -261.311335 22.089093 BFGS: 131 16:05:37 -262.010514 22.312931 BFGS: 132 16:05:37 -262.708953 22.527882 BFGS: 133 16:05:37 -263.405303 22.730876 BFGS: 134 16:05:37 -264.100891 22.925673 BFGS: 135 16:05:37 -264.803216 23.115907 BFGS: 136 16:05:37 -265.510269 23.301803 BFGS: 137 16:05:37 -266.225508 23.476788 BFGS: 138 16:05:37 -266.952545 23.644210 BFGS: 139 16:05:37 -267.690291 23.799772 BFGS: 140 16:05:37 -268.439799 23.947409 BFGS: 141 16:05:37 -269.205348 24.083449 BFGS: 142 16:05:37 -269.984139 24.206397 BFGS: 143 16:05:37 -270.779163 24.318837 BFGS: 144 16:05:38 -271.595118 24.415159 BFGS: 145 16:05:38 -272.431642 24.495490 BFGS: 146 16:05:38 -273.292121 24.555410 BFGS: 147 16:05:38 -274.177811 24.592921 BFGS: 148 16:05:38 -275.090344 24.600997 BFGS: 149 16:05:38 -276.027678 24.585732 BFGS: 150 16:05:38 -276.995939 24.538052 BFGS: 151 16:05:38 -277.995751 24.453333 BFGS: 152 16:05:38 -279.031015 24.328030 BFGS: 153 16:05:38 -280.104838 24.156688 BFGS: 154 16:05:38 -281.220773 23.933157 BFGS: 155 16:05:38 -282.383618 23.652954 BFGS: 156 16:05:38 -283.571269 23.310992 BFGS: 157 16:05:38 -284.717055 22.934361 BFGS: 158 16:05:38 -285.824681 22.532070 BFGS: 159 16:05:38 -286.899442 22.113526 BFGS: 160 16:05:38 -287.947159 21.688008 BFGS: 161 16:05:38 -288.974080 21.264523 BFGS: 162 16:05:38 -289.987352 20.851602 BFGS: 163 16:05:38 -290.994053 20.454660 BFGS: 164 16:05:39 -291.999691 20.084493 BFGS: 165 16:05:39 -293.009026 19.731243 BFGS: 166 16:05:39 -294.020230 19.382795 BFGS: 167 16:05:39 -295.040180 19.050131 BFGS: 168 16:05:39 -296.078415 18.744811 BFGS: 169 16:05:39 -297.148242 18.485644 BFGS: 170 16:05:39 -298.266227 18.278209 BFGS: 171 16:05:39 -299.447589 18.141448 BFGS: 172 16:05:39 -300.702420 18.293834 BFGS: 173 16:05:39 -302.024150 18.483615 BFGS: 174 16:05:39 -303.395441 18.595065 BFGS: 175 16:05:39 -304.815941 18.561107 BFGS: 176 16:05:39 -306.288110 18.251796 BFGS: 177 16:05:39 -307.723924 17.590638 BFGS: 178 16:05:39 -309.012201 16.623105 BFGS: 179 16:05:39 -310.089122 15.577474 BFGS: 180 16:05:39 -310.964362 14.733300 BFGS: 181 16:05:39 -311.695355 14.314673 BFGS: 182 16:05:39 -312.361546 14.298785 BFGS: 183 16:05:39 -313.023615 14.465954 BFGS: 184 16:05:39 -313.642777 13.901655 BFGS: 185 16:05:39 -314.363041 13.414714 BFGS: 186 16:05:40 -315.149357 12.006262 BFGS: 187 16:05:40 -316.209547 10.277014 BFGS: 188 16:05:40 -317.288271 9.015702 BFGS: 189 16:05:40 -318.356963 8.573559 BFGS: 190 16:05:40 -319.432407 8.369783 BFGS: 191 16:05:40 -320.583361 8.385260 BFGS: 192 16:05:40 -321.521176 8.225826 BFGS: 193 16:05:40 -322.485072 8.120121 BFGS: 194 16:05:40 -323.454664 8.323012 BFGS: 195 16:05:40 -324.425354 9.082535 BFGS: 196 16:05:40 -325.394098 9.797571 BFGS: 197 16:05:40 -326.357562 10.461356 BFGS: 198 16:05:41 -327.312552 11.075778 BFGS: 199 16:05:41 -328.257356 11.631244 BFGS: 200 16:05:41 -329.190805 12.125458 BFGS: 201 16:05:41 -330.112093 12.557018 BFGS: 202 16:05:41 -331.020252 12.927830 BFGS: 203 16:05:41 -331.915684 13.239221 BFGS: 204 16:05:41 -332.799455 13.492992 BFGS: 205 16:05:41 -333.674216 13.695917 BFGS: 206 16:05:41 -334.540217 13.846788 BFGS: 207 16:05:41 -335.398475 13.956460 BFGS: 208 16:05:41 -336.251620 14.026501 BFGS: 209 16:05:41 -337.101534 14.378217 BFGS: 210 16:05:41 -337.951212 15.356461 BFGS: 211 16:05:42 -338.801200 16.320335 BFGS: 212 16:05:42 -339.655205 17.274234 BFGS: 213 16:05:42 -340.514413 18.216560 BFGS: 214 16:05:42 -341.381516 19.148453 BFGS: 215 16:05:42 -342.256443 20.099909 BFGS: 216 16:05:42 -343.152066 21.021221 BFGS: 217 16:05:42 -344.088276 21.931013 BFGS: 218 16:05:42 -345.039390 22.792367 BFGS: 219 16:05:42 -346.012616 23.600250 BFGS: 220 16:05:42 -347.016899 24.351549 BFGS: 221 16:05:42 -348.058267 25.056940 BFGS: 222 16:05:43 -349.141457 25.720354 BFGS: 223 16:05:43 -350.271097 26.361183 BFGS: 224 16:05:43 -351.450032 26.956138 BFGS: 225 16:05:43 -352.680785 27.519260 BFGS: 226 16:05:43 -353.964541 28.057054 BFGS: 227 16:05:43 -355.301860 28.571596 BFGS: 228 16:05:43 -356.694722 29.074071 BFGS: 229 16:05:43 -358.142722 29.545682 BFGS: 230 16:05:43 -359.647752 30.012339 BFGS: 231 16:05:43 -361.211212 30.472223 BFGS: 232 16:05:43 -362.834566 30.907194 BFGS: 233 16:05:43 -364.516897 31.328131 BFGS: 234 16:05:44 -366.259783 31.743481 BFGS: 235 16:05:44 -368.063808 32.143888 BFGS: 236 16:05:44 -369.930346 32.553023 BFGS: 237 16:05:44 -371.859364 32.943928 BFGS: 238 16:05:44 -373.852071 33.337290 BFGS: 239 16:05:44 -375.909580 33.735466 BFGS: 240 16:05:44 -378.032984 34.107834 BFGS: 241 16:05:44 -380.225557 34.476719 BFGS: 242 16:05:44 -382.486455 34.851099 BFGS: 243 16:05:44 -384.816079 35.213677 BFGS: 244 16:05:44 -387.217918 35.580697 BFGS: 245 16:05:44 -389.691601 35.938347 BFGS: 246 16:05:45 -392.239580 36.294835 BFGS: 247 16:05:45 -394.863720 36.659063 BFGS: 248 16:05:45 -397.565786 37.015298 BFGS: 249 16:05:45 -400.345935 37.357533 BFGS: 250 16:05:45 -403.207795 37.704452 BFGS: 251 16:05:45 -406.150135 38.030627 BFGS: 252 16:05:45 -409.179071 38.366732 BFGS: 253 16:05:45 -412.296698 38.685932 BFGS: 254 16:05:45 -415.504053 38.972533 BFGS: 255 16:05:45 -418.805875 39.233808 BFGS: 256 16:05:46 -422.205942 39.466634 BFGS: 257 16:05:46 -425.709868 39.677109 BFGS: 258 16:05:46 -429.320925 39.829872 BFGS: 259 16:05:46 -433.056092 39.938161 BFGS: 260 16:05:46 -436.927408 39.996207 BFGS: 261 16:05:46 -440.803441 39.976648 BFGS: 262 16:05:46 -444.448450 39.887348 BFGS: 263 16:05:46 -447.874626 39.739370 BFGS: 264 16:05:46 -451.307825 39.472940 BFGS: 265 16:05:47 -454.687765 39.097229 BFGS: 266 16:05:47 -458.051477 38.578112 BFGS: 267 16:05:47 -461.338090 37.942851 BFGS: 268 16:05:47 -464.605909 37.096502 BFGS: 269 16:05:47 -467.768778 36.083582 BFGS: 270 16:05:47 -470.892340 34.802077 BFGS: 271 16:05:47 -473.801710 33.315158 BFGS: 272 16:05:47 -476.707361 31.402981 BFGS: 273 16:05:47 -479.212483 29.299453 BFGS: 274 16:05:48 -481.600336 26.603934 BFGS: 275 16:05:48 -483.402971 25.267637 BFGS: 276 16:05:48 -485.030879 29.141476 BFGS: 277 16:05:48 -486.071683 31.712343 BFGS: 278 16:05:48 -487.226135 36.068440 BFGS: 279 16:05:48 -488.050655 38.580615 BFGS: 280 16:05:48 -489.118684 41.736778 BFGS: 281 16:05:48 -490.175162 43.804934 BFGS: 282 16:05:48 -491.407039 45.484894 BFGS: 283 16:05:49 -492.748261 46.649170 BFGS: 284 16:05:49 -494.200571 47.411481 BFGS: 285 16:05:49 -495.740391 47.789777 BFGS: 286 16:05:49 -497.345011 47.776502 BFGS: 287 16:05:49 -499.003096 47.355224 BFGS: 288 16:05:49 -500.695592 46.492974 BFGS: 289 16:05:49 -502.394558 45.157592 BFGS: 290 16:05:49 -504.078405 43.307199 BFGS: 291 16:05:49 -505.740896 40.868483 BFGS: 292 16:05:50 -507.402771 37.667381 BFGS: 293 16:05:50 -509.258643 33.115904 BFGS: 294 16:05:50 -511.783196 26.115379 BFGS: 295 16:05:50 -514.293621 22.054977 BFGS: 296 16:05:50 -516.391683 19.865020 BFGS: 297 16:05:51 -518.179166 19.391838 BFGS: 298 16:05:51 -519.789735 20.978652 BFGS: 299 16:05:51 -521.292175 22.319877 BFGS: 300 16:05:51 -522.706695 23.432614 BFGS: 301 16:05:51 -524.044345 24.330674 BFGS: 302 16:05:52 -525.310497 25.040920 BFGS: 303 16:05:52 -526.508973 25.567977 BFGS: 304 16:05:52 -527.634657 25.940894 BFGS: 305 16:05:52 -528.674815 26.162880 BFGS: 306 16:05:52 -529.642988 26.269067 BFGS: 307 16:05:52 -530.551403 26.284001 BFGS: 308 16:05:52 -531.409884 26.227546 BFGS: 309 16:05:52 -532.226687 26.119446 BFGS: 310 16:05:52 -533.009647 25.962481 BFGS: 311 16:05:52 -533.765690 25.792194 BFGS: 312 16:05:52 -534.500091 25.605716 BFGS: 313 16:05:53 -535.218146 25.419759 BFGS: 314 16:05:53 -535.924133 25.225778 BFGS: 315 16:05:53 -536.622401 25.044646 BFGS: 316 16:05:53 -537.315505 24.862941 BFGS: 317 16:05:53 -538.004954 24.702057 BFGS: 318 16:05:53 -538.693155 24.569044 BFGS: 319 16:05:53 -539.379835 24.419829 BFGS: 320 16:05:53 -540.067734 24.283955 BFGS: 321 16:05:53 -540.756717 24.149332 BFGS: 322 16:05:53 -541.448855 24.025738 BFGS: 323 16:05:53 -542.141845 23.911019 BFGS: 324 16:05:53 -542.837639 23.819193 BFGS: 325 16:05:53 -543.534112 23.718235 BFGS: 326 16:05:54 -544.232299 23.619982 BFGS: 327 16:05:54 -544.930054 23.515618 BFGS: 328 16:05:54 -545.627454 23.403475 BFGS: 329 16:05:54 -546.324339 23.279216 BFGS: 330 16:05:54 -547.019116 23.165278 BFGS: 331 16:05:54 -547.711839 23.006819 BFGS: 332 16:05:54 -548.402593 22.849615 BFGS: 333 16:05:54 -549.091668 22.680069 BFGS: 334 16:05:54 -549.777870 22.494816 BFGS: 335 16:05:54 -550.461842 22.296032 BFGS: 336 16:05:54 -551.143377 22.089412 BFGS: 337 16:05:54 -551.822655 21.877503 BFGS: 338 16:05:55 -552.498970 21.638988 BFGS: 339 16:05:55 -553.170968 21.391520 BFGS: 340 16:05:55 -553.839768 21.131922 BFGS: 341 16:05:55 -554.504994 20.855663 BFGS: 342 16:05:55 -555.165432 20.577593 BFGS: 343 16:05:55 -555.820336 20.281429 BFGS: 344 16:05:55 -556.469663 19.995381 BFGS: 345 16:05:55 -557.110873 19.687643 BFGS: 346 16:05:55 -557.743994 19.368855 BFGS: 347 16:05:55 -558.366265 19.084107 BFGS: 348 16:05:56 -558.977990 18.750467 BFGS: 349 16:05:56 -559.577323 18.409764 BFGS: 350 16:05:56 -560.162606 18.060352 BFGS: 351 16:05:56 -560.733262 17.696037 BFGS: 352 16:05:56 -561.288428 17.310363 BFGS: 353 16:05:56 -561.825292 16.912497 BFGS: 354 16:05:56 -562.345349 16.474328 BFGS: 355 16:05:56 -562.847372 15.998037 BFGS: 356 16:05:56 -563.332659 16.020388 BFGS: 357 16:05:56 -563.800722 16.114850 BFGS: 358 16:05:56 -564.253529 16.178803 BFGS: 359 16:05:56 -564.691297 16.203430 BFGS: 360 16:05:57 -565.114891 16.190860 BFGS: 361 16:05:57 -565.523616 16.119471 BFGS: 362 16:05:57 -565.918604 15.988887 BFGS: 363 16:05:57 -566.296711 15.779507 BFGS: 364 16:05:57 -566.661730 15.437323 BFGS: 365 16:05:57 -567.008081 14.987021 BFGS: 366 16:05:57 -567.349663 14.195621 BFGS: 367 16:05:57 -567.572023 13.631991 BFGS: 368 16:05:57 -567.848226 14.618803 BFGS: 369 16:05:57 -568.035517 15.314384 BFGS: 370 16:05:57 -568.206761 15.758981 BFGS: 371 16:05:57 -568.348060 15.994529 BFGS: 372 16:05:57 -568.470709 16.090296 BFGS: 373 16:05:57 -568.580995 16.114892 BFGS: 374 16:05:57 -568.680775 16.122790 BFGS: 375 16:05:57 -568.773890 16.149304 BFGS: 376 16:05:57 -568.867234 16.218186 BFGS: 377 16:05:57 -568.972862 16.335617 BFGS: 378 16:05:57 -569.103220 16.502841 BFGS: 379 16:05:57 -569.276542 16.697780 BFGS: 380 16:05:58 -569.504868 16.923562 BFGS: 381 16:05:58 -569.802702 17.152237 BFGS: 382 16:05:58 -570.178579 17.377921 BFGS: 383 16:05:58 -570.629302 17.568891 BFGS: 384 16:05:58 -571.168588 17.696813 BFGS: 385 16:05:58 -571.798343 17.747255 BFGS: 386 16:05:58 -572.527574 17.683953 BFGS: 387 16:05:58 -573.369355 17.478136 BFGS: 388 16:05:59 -574.344787 17.085795 BFGS: 389 16:05:59 -575.474853 16.450647 BFGS: 390 16:05:59 -576.870210 15.460063 BFGS: 391 16:05:59 -578.713866 13.982227 BFGS: 392 16:05:59 -581.640404 13.678967 BFGS: 393 16:05:59 -583.799341 15.774875 BFGS: 394 16:06:00 -584.826778 15.652873 BFGS: 395 16:06:00 -585.810144 15.076177 BFGS: 396 16:06:00 -586.827806 14.324163 BFGS: 397 16:06:00 -587.902388 13.266498 BFGS: 398 16:06:00 -589.002661 11.942893 BFGS: 399 16:06:00 -590.082467 9.956526 BFGS: 400 16:06:00 -590.754353 8.553299 BFGS: 401 16:06:00 -590.839318 8.736719 BFGS: 402 16:06:00 -590.923796 8.950753 BFGS: 403 16:06:00 -590.946500 9.039899 BFGS: 404 16:06:00 -591.084544 9.286169 BFGS: 405 16:06:01 -591.275779 9.434490 BFGS: 406 16:06:01 -591.529961 9.471427 BFGS: 407 16:06:01 -591.850553 9.380686 BFGS: 408 16:06:01 -592.230213 9.147800 BFGS: 409 16:06:01 -592.656484 8.751763 BFGS: 410 16:06:01 -593.091285 8.122244 BFGS: 411 16:06:01 -593.431450 7.376657 BFGS: 412 16:06:02 -593.663205 6.491607 BFGS: 413 16:06:02 -593.748067 5.938749 BFGS: 414 16:06:02 -593.779713 5.809930 BFGS: 415 16:06:02 -593.795001 5.830897 BFGS: 416 16:06:02 -593.800309 5.891001 BFGS: 417 16:06:03 -593.803520 5.969677 BFGS: 418 16:06:03 -593.804465 5.993527 BFGS: 419 16:06:03 -593.805742 6.032784 BFGS: 420 16:06:03 -593.806056 6.032909 BFGS: 421 16:06:04 -593.806968 6.017931 BFGS: 422 16:06:04 -593.808401 5.997966 BFGS: 423 16:06:04 -593.812785 5.946931 BFGS: 424 16:06:04 -593.823415 5.865199 BFGS: 425 16:06:05 -593.851695 5.668794 BFGS: 426 16:06:05 -593.921329 5.289465 BFGS: 427 16:06:05 -594.091176 4.494579 BFGS: 428 16:06:05 -594.359265 4.490293 BFGS: 429 16:06:05 -594.686673 4.347462 BFGS: 430 16:06:06 -595.055764 3.822168 BFGS: 431 16:06:06 -595.330645 3.198107 BFGS: 432 16:06:06 -595.548968 2.520317 BFGS: 433 16:06:07 -595.717614 1.775273 BFGS: 434 16:06:07 -595.837840 1.190131 BFGS: 435 16:06:07 -595.906329 0.748578 BFGS: 436 16:06:07 -595.921733 0.778741 BFGS: 437 16:06:08 -595.923178 0.750879 BFGS: 438 16:06:08 -595.940477 0.473426 BFGS: 439 16:06:08 -595.954147 0.571748 BFGS: 440 16:06:08 -595.975021 0.518900 BFGS: 441 16:06:08 -595.983912 0.254280 BFGS: 442 16:06:09 -595.985774 0.042595 BFGS: 443 16:06:09 -595.985873 0.009562 BFGS: 444 16:06:09 -595.985877 0.003463 BFGS: 445 16:06:09 -595.985877 0.001292 BFGS: 446 16:06:09 -595.985877 0.000460 BFGS: 447 16:06:10 -595.985877 0.000062 BFGS: 448 16:06:10 -595.985877 0.000021 BFGS: 449 16:06:10 -595.985877 0.000006 BFGS: 450 16:06:10 -595.985877 0.000001 BFGS: 451 16:06:11 -595.985877 0.000000 BFGS: 452 16:06:11 -595.985877 0.000000 BFGS: 453 16:06:11 -595.985877 0.000000 BFGS: 454 16:06:11 -595.985877 0.000000 Minimization converged after 454 steps. Maximum force component: 1.1130980863372986e-08 eV/Angstrom Maximum stress component: 5.684865333623332e-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 = [[2.25501308e-01 0.00000000e+00 7.24149659e-32] [7.74498692e-01 0.00000000e+00 5.00000000e-01] [7.25501308e-01 5.00000000e-01 7.39557099e-32] [2.74498692e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 9.76975398e-01 2.50000000e-01] [6.43908622e-33 2.30246016e-02 7.50000000e-01] [5.00000000e-01 4.76975398e-01 2.50000000e-01] [5.00000000e-01 5.23024602e-01 7.50000000e-01] [7.46321509e-01 1.73169829e-01 8.07479976e-01] [2.53678491e-01 8.26830171e-01 3.07479976e-01] [2.53678491e-01 1.73169829e-01 6.92520024e-01] [7.46321509e-01 8.26830171e-01 1.92520024e-01] [2.46321509e-01 6.73169829e-01 8.07479976e-01] [7.53678491e-01 3.26830171e-01 3.07479976e-01] [7.53678491e-01 6.73169829e-01 6.92520024e-01] [2.46321509e-01 3.26830171e-01 1.92520024e-01] [2.68730403e-01 1.56247969e-01 4.03069619e-01] [7.31269597e-01 8.43752031e-01 9.03069619e-01] [7.31269597e-01 1.56247969e-01 9.69303813e-02] [2.68730403e-01 8.43752031e-01 5.96930381e-01] [7.68730403e-01 6.56247969e-01 4.03069619e-01] [2.31269597e-01 3.43752031e-01 9.03069619e-01] [2.31269597e-01 6.56247969e-01 9.69303813e-02] [7.68730403e-01 3.43752031e-01 5.96930381e-01]] cellpar = Cell([2.191853870753819, 7.371828242096534, 5.792842713535591]) forces = [[-2.50719467e-09 0.00000000e+00 0.00000000e+00] [ 2.50719467e-09 -1.16306942e-29 0.00000000e+00] [-2.50719467e-09 0.00000000e+00 0.00000000e+00] [ 2.50719467e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 7.78092760e-09 0.00000000e+00] [ 0.00000000e+00 -7.78092760e-09 0.00000000e+00] [ 0.00000000e+00 7.78092760e-09 0.00000000e+00] [ 0.00000000e+00 -7.78092760e-09 0.00000000e+00] [-1.11309809e-08 3.71738262e-09 8.59444436e-09] [ 1.11309809e-08 -3.71738262e-09 8.59444436e-09] [ 1.11309809e-08 3.71738262e-09 -8.59444436e-09] [-1.11309809e-08 -3.71738262e-09 -8.59444436e-09] [-1.11309809e-08 3.71738262e-09 8.59444436e-09] [ 1.11309809e-08 -3.71738262e-09 8.59444436e-09] [ 1.11309809e-08 3.71738262e-09 -8.59444436e-09] [-1.11309809e-08 -3.71738262e-09 -8.59444436e-09] [-2.78348331e-09 -1.83956493e-09 2.10755246e-09] [ 2.78348331e-09 1.83956493e-09 2.10755246e-09] [ 2.78348331e-09 -1.83956493e-09 -2.10755246e-09] [-2.78348331e-09 1.83956493e-09 -2.10755246e-09] [-2.78348331e-09 -1.83956493e-09 2.10755246e-09] [ 2.78348331e-09 1.83956493e-09 2.10755246e-09] [ 2.78348331e-09 -1.83956493e-09 -2.10755246e-09] [-2.78348331e-09 1.83956493e-09 -2.10755246e-09]] stress = [-1.77147409e-10 4.05486917e-10 5.68486533e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -24.832744877241918 =============================================== 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. Prototype label changed during relaxation: test template prototype is A2B_oC24_20_abc_c, while relaxed is A2B_oC24_63_acg_g. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2