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 14:05:45 -87.675456 24.982306 BFGS: 1 14:05:46 -92.793815 23.302028 BFGS: 2 14:05:46 -97.944173 21.759725 BFGS: 3 14:05:46 -103.687168 20.658971 BFGS: 4 14:05:46 -109.584783 18.593473 BFGS: 5 14:05:46 -116.033426 16.692418 BFGS: 6 14:05:47 -122.727259 14.690408 BFGS: 7 14:05:47 -129.116333 12.100086 BFGS: 8 14:05:47 -135.514298 11.009841 BFGS: 9 14:05:47 -140.658678 8.099569 BFGS: 10 14:05:47 -144.994609 6.090321 BFGS: 11 14:05:47 -148.245379 5.002076 BFGS: 12 14:05:47 -150.481512 4.043661 BFGS: 13 14:05:47 -151.785647 3.264311 BFGS: 14 14:05:47 -152.320598 2.783203 BFGS: 15 14:05:47 -152.437494 2.878849 BFGS: 16 14:05:47 -152.730820 2.775828 BFGS: 17 14:05:47 -152.940087 3.045870 BFGS: 18 14:05:48 -153.134435 3.306833 BFGS: 19 14:05:48 -153.343438 3.506974 BFGS: 20 14:05:48 -153.573562 3.689422 BFGS: 21 14:05:48 -153.822719 3.868113 BFGS: 22 14:05:48 -154.087102 4.047356 BFGS: 23 14:05:48 -154.363104 4.234311 BFGS: 24 14:05:48 -154.645306 4.511991 BFGS: 25 14:05:48 -154.931514 4.780119 BFGS: 26 14:05:48 -155.219711 5.029760 BFGS: 27 14:05:48 -155.508624 5.262851 BFGS: 28 14:05:48 -155.799752 5.480823 BFGS: 29 14:05:49 -156.091922 5.674521 BFGS: 30 14:05:49 -156.384930 5.849680 BFGS: 31 14:05:49 -156.677439 6.050215 BFGS: 32 14:05:49 -157.085994 6.306163 BFGS: 33 14:05:49 -157.756874 6.414162 BFGS: 34 14:05:49 -158.526793 6.359127 BFGS: 35 14:05:49 -159.395723 6.414144 BFGS: 36 14:05:50 -160.365615 6.631156 BFGS: 37 14:05:50 -161.442436 6.855659 BFGS: 38 14:05:50 -162.589244 7.074961 BFGS: 39 14:05:50 -163.813536 7.301804 BFGS: 40 14:05:50 -165.122032 7.532602 BFGS: 41 14:05:50 -166.525279 7.771687 BFGS: 42 14:05:50 -168.035398 8.017884 BFGS: 43 14:05:51 -169.662240 8.272005 BFGS: 44 14:05:51 -171.416834 8.535900 BFGS: 45 14:05:51 -173.305823 8.806172 BFGS: 46 14:05:51 -175.335549 9.079576 BFGS: 47 14:05:52 -177.502511 9.349435 BFGS: 48 14:05:52 -179.794301 9.606573 BFGS: 49 14:05:52 -182.182442 9.829650 BFGS: 50 14:05:52 -184.613925 9.997114 BFGS: 51 14:05:53 -186.994834 10.079631 BFGS: 52 14:05:53 -189.188685 10.071971 BFGS: 53 14:05:53 -191.118644 9.935411 BFGS: 54 14:05:53 -192.736290 9.775738 BFGS: 55 14:05:53 -194.118244 9.487736 BFGS: 56 14:05:53 -195.271650 9.230987 BFGS: 57 14:05:53 -196.270996 8.957042 BFGS: 58 14:05:53 -197.173063 8.710774 BFGS: 59 14:05:54 -198.009811 8.483976 BFGS: 60 14:05:54 -198.804383 8.285177 BFGS: 61 14:05:54 -199.570978 8.104206 BFGS: 62 14:05:54 -200.319557 7.943974 BFGS: 63 14:05:54 -201.056694 7.802068 BFGS: 64 14:05:54 -201.787232 7.677457 BFGS: 65 14:05:54 -202.514771 7.577515 BFGS: 66 14:05:54 -203.240904 7.491907 BFGS: 67 14:05:54 -203.966818 7.413536 BFGS: 68 14:05:55 -204.694437 7.349480 BFGS: 69 14:05:55 -205.423541 7.298929 BFGS: 70 14:05:55 -206.154491 7.262056 BFGS: 71 14:05:55 -206.887902 7.234163 BFGS: 72 14:05:55 -207.623039 7.216697 BFGS: 73 14:05:55 -208.363982 7.210581 BFGS: 74 14:05:55 -209.089111 7.204524 BFGS: 75 14:05:55 -209.792990 7.204364 BFGS: 76 14:05:56 -210.483449 7.215903 BFGS: 77 14:05:56 -211.156126 7.223348 BFGS: 78 14:05:56 -211.822561 7.243386 BFGS: 79 14:05:56 -212.477009 7.261363 BFGS: 80 14:05:56 -213.130081 7.281882 BFGS: 81 14:05:56 -213.770669 7.301616 BFGS: 82 14:05:57 -214.417895 7.328564 BFGS: 83 14:05:57 -215.051022 7.353338 BFGS: 84 14:05:57 -215.705943 7.388444 BFGS: 85 14:05:57 -216.335038 7.427520 BFGS: 86 14:05:57 -216.980062 7.493475 BFGS: 87 14:05:58 -217.644478 7.541419 BFGS: 88 14:05:58 -218.316834 7.591051 BFGS: 89 14:05:58 -218.989939 7.637051 BFGS: 90 14:05:58 -219.665287 7.694443 BFGS: 91 14:05:58 -220.344622 7.742335 BFGS: 92 14:05:59 -221.026894 7.790381 BFGS: 93 14:05:59 -221.713178 7.839656 BFGS: 94 14:05:59 -222.404153 7.889886 BFGS: 95 14:05:59 -223.100533 7.941553 BFGS: 96 14:05:59 -223.802841 7.994563 BFGS: 97 14:05:59 -224.511660 8.057764 BFGS: 98 14:05:59 -225.228879 8.114217 BFGS: 99 14:05:59 -225.953435 8.172574 BFGS: 100 14:05:59 -226.686350 8.236032 BFGS: 101 14:05:59 -227.426261 8.297032 BFGS: 102 14:05:59 -228.176414 8.363599 BFGS: 103 14:05:59 -228.936011 8.430993 BFGS: 104 14:06:00 -229.708360 8.510369 BFGS: 105 14:06:00 -230.492471 8.575619 BFGS: 106 14:06:00 -231.291330 8.665585 BFGS: 107 14:06:00 -232.094997 8.723253 BFGS: 108 14:06:00 -232.927958 8.860988 BFGS: 109 14:06:00 -233.730632 8.784658 BFGS: 110 14:06:00 -234.548254 8.766570 BFGS: 111 14:06:00 -235.430012 8.913736 BFGS: 112 14:06:00 -236.313374 9.005435 BFGS: 113 14:06:00 -237.224253 9.131503 BFGS: 114 14:06:00 -238.126409 9.234468 BFGS: 115 14:06:00 -239.027865 9.361076 BFGS: 116 14:06:01 -239.922979 9.472746 BFGS: 117 14:06:01 -240.814942 9.600409 BFGS: 118 14:06:01 -241.698903 9.715870 BFGS: 119 14:06:01 -242.579931 9.847851 BFGS: 120 14:06:01 -243.453116 9.966810 BFGS: 121 14:06:01 -244.324534 10.109065 BFGS: 122 14:06:01 -245.188840 10.239933 BFGS: 123 14:06:01 -246.052439 10.385071 BFGS: 124 14:06:01 -246.908571 10.507079 BFGS: 125 14:06:02 -247.768208 10.668313 BFGS: 126 14:06:02 -248.616800 10.776170 BFGS: 127 14:06:02 -249.481001 10.993878 BFGS: 128 14:06:02 -250.381214 11.470804 BFGS: 129 14:06:02 -251.238119 11.599463 BFGS: 130 14:06:02 -252.099736 11.742776 BFGS: 131 14:06:02 -252.965122 11.889904 BFGS: 132 14:06:02 -253.834628 12.052043 BFGS: 133 14:06:02 -254.711136 12.211500 BFGS: 134 14:06:02 -255.593315 12.376053 BFGS: 135 14:06:02 -256.482224 12.540724 BFGS: 136 14:06:02 -257.379029 12.708928 BFGS: 137 14:06:03 -258.284655 12.880530 BFGS: 138 14:06:03 -259.199972 13.055629 BFGS: 139 14:06:03 -260.125939 13.241672 BFGS: 140 14:06:03 -261.063924 13.423528 BFGS: 141 14:06:03 -262.013693 13.609294 BFGS: 142 14:06:03 -262.976271 13.805983 BFGS: 143 14:06:04 -263.952523 14.005321 BFGS: 144 14:06:04 -264.942088 14.200350 BFGS: 145 14:06:04 -265.945849 14.399854 BFGS: 146 14:06:04 -266.964144 14.602513 BFGS: 147 14:06:04 -267.997416 14.808303 BFGS: 148 14:06:04 -269.046027 15.016944 BFGS: 149 14:06:04 -270.110344 15.239637 BFGS: 150 14:06:04 -271.191272 15.453439 BFGS: 151 14:06:05 -272.291571 15.670699 BFGS: 152 14:06:05 -273.407001 15.888004 BFGS: 153 14:06:05 -274.538695 16.107211 BFGS: 154 14:06:05 -275.686776 16.326945 BFGS: 155 14:06:05 -276.851907 16.554264 BFGS: 156 14:06:05 -278.034770 16.774003 BFGS: 157 14:06:05 -279.233810 16.992781 BFGS: 158 14:06:05 -280.448995 17.209760 BFGS: 159 14:06:05 -281.680026 17.423970 BFGS: 160 14:06:05 -282.926479 17.640424 BFGS: 161 14:06:06 -284.187139 17.844345 BFGS: 162 14:06:06 -285.462186 18.044122 BFGS: 163 14:06:06 -286.749974 18.242178 BFGS: 164 14:06:06 -288.049950 18.425179 BFGS: 165 14:06:06 -289.360175 18.599272 BFGS: 166 14:06:06 -290.683859 18.767601 BFGS: 167 14:06:07 -292.013969 18.924665 BFGS: 168 14:06:07 -293.348592 19.070755 BFGS: 169 14:06:07 -294.685450 19.194278 BFGS: 170 14:06:07 -296.022804 19.312116 BFGS: 171 14:06:07 -297.359784 19.436401 BFGS: 172 14:06:07 -298.694734 19.517968 BFGS: 173 14:06:07 -300.027112 19.591813 BFGS: 174 14:06:07 -301.357871 19.654285 BFGS: 175 14:06:08 -302.689264 19.718819 BFGS: 176 14:06:08 -304.026187 19.785585 BFGS: 177 14:06:08 -305.378476 19.860551 BFGS: 178 14:06:08 -306.753149 19.941176 BFGS: 179 14:06:08 -308.156264 20.040159 BFGS: 180 14:06:08 -309.589589 20.129043 BFGS: 181 14:06:08 -311.052436 20.222345 BFGS: 182 14:06:09 -312.543720 20.325487 BFGS: 183 14:06:09 -314.062636 20.417048 BFGS: 184 14:06:09 -315.611707 20.510644 BFGS: 185 14:06:09 -317.189227 20.601881 BFGS: 186 14:06:09 -318.796760 20.702345 BFGS: 187 14:06:09 -320.431429 20.787222 BFGS: 188 14:06:09 -322.097066 20.861954 BFGS: 189 14:06:09 -323.792007 20.930464 BFGS: 190 14:06:09 -325.515849 20.989314 BFGS: 191 14:06:10 -327.269455 21.037857 BFGS: 192 14:06:10 -329.053403 21.075182 BFGS: 193 14:06:10 -330.870754 21.105197 BFGS: 194 14:06:10 -332.721274 21.120240 BFGS: 195 14:06:10 -334.607871 21.121860 BFGS: 196 14:06:10 -336.530250 21.112432 BFGS: 197 14:06:10 -338.488442 21.105416 BFGS: 198 14:06:11 -340.475156 21.076739 BFGS: 199 14:06:11 -342.492495 21.049952 BFGS: 200 14:06:11 -344.518487 21.016140 BFGS: 201 14:06:11 -346.533194 20.966078 BFGS: 202 14:06:11 -348.389276 20.904090 BFGS: 203 14:06:11 -350.267850 20.852023 BFGS: 204 14:06:12 -352.014437 20.761272 BFGS: 205 14:06:12 -353.777737 20.679885 BFGS: 206 14:06:12 -355.417698 20.546196 BFGS: 207 14:06:12 -357.094692 20.415901 BFGS: 208 14:06:12 -358.641887 20.238333 BFGS: 209 14:06:13 -360.234915 20.062174 BFGS: 210 14:06:13 -361.714590 19.831647 BFGS: 211 14:06:13 -363.219920 19.587716 BFGS: 212 14:06:13 -364.643255 19.299466 BFGS: 213 14:06:13 -366.078024 18.991814 BFGS: 214 14:06:13 -367.445061 18.637716 BFGS: 215 14:06:14 -368.821729 18.263702 BFGS: 216 14:06:14 -370.135223 17.839066 BFGS: 217 14:06:14 -371.461829 17.404575 BFGS: 218 14:06:14 -372.723549 16.905911 BFGS: 219 14:06:14 -374.003715 16.376010 BFGS: 220 14:06:15 -375.222297 15.776275 BFGS: 221 14:06:15 -376.454414 15.147969 BFGS: 222 14:06:15 -377.631904 14.449912 BFGS: 223 14:06:15 -378.817494 13.707529 BFGS: 224 14:06:15 -379.955312 12.902022 BFGS: 225 14:06:15 -381.094756 12.030930 BFGS: 226 14:06:15 -382.192539 11.072383 BFGS: 227 14:06:16 -383.259497 10.077118 BFGS: 228 14:06:16 -384.207251 9.085041 BFGS: 229 14:06:16 -385.081181 8.125145 BFGS: 230 14:06:16 -385.863053 7.179659 BFGS: 231 14:06:16 -386.588177 6.302658 BFGS: 232 14:06:16 -387.245428 5.753820 BFGS: 233 14:06:17 -387.861699 5.661344 BFGS: 234 14:06:17 -388.429572 5.583355 BFGS: 235 14:06:17 -388.969429 5.512230 BFGS: 236 14:06:17 -389.476998 5.440274 BFGS: 237 14:06:17 -389.964095 5.367588 BFGS: 238 14:06:17 -390.429943 5.307352 BFGS: 239 14:06:17 -390.882226 5.251032 BFGS: 240 14:06:18 -391.321167 5.206062 BFGS: 241 14:06:18 -391.751954 5.166243 BFGS: 242 14:06:18 -392.175446 5.144577 BFGS: 243 14:06:18 -392.594577 5.120628 BFGS: 244 14:06:18 -393.010419 5.114777 BFGS: 245 14:06:19 -393.426345 5.115984 BFGS: 246 14:06:19 -393.841259 5.120247 BFGS: 247 14:06:19 -394.256959 5.124611 BFGS: 248 14:06:19 -394.673583 5.135198 BFGS: 249 14:06:19 -395.092872 5.150438 BFGS: 250 14:06:19 -395.516157 5.179162 BFGS: 251 14:06:20 -395.944862 5.202673 BFGS: 252 14:06:20 -396.380549 5.236576 BFGS: 253 14:06:20 -396.824868 5.349233 BFGS: 254 14:06:20 -397.279029 5.680674 BFGS: 255 14:06:20 -397.745323 5.984781 BFGS: 256 14:06:21 -398.224552 6.285368 BFGS: 257 14:06:21 -398.719345 6.558377 BFGS: 258 14:06:21 -399.231644 6.826649 BFGS: 259 14:06:21 -399.759401 7.025288 BFGS: 260 14:06:21 -400.292269 7.235282 BFGS: 261 14:06:22 -400.852082 7.460632 BFGS: 262 14:06:22 -401.442606 7.651501 BFGS: 263 14:06:22 -402.059530 7.822847 BFGS: 264 14:06:22 -402.704346 7.968081 BFGS: 265 14:06:22 -403.377929 8.080271 BFGS: 266 14:06:22 -404.083069 8.163288 BFGS: 267 14:06:22 -404.821206 8.222481 BFGS: 268 14:06:23 -405.593864 8.250450 BFGS: 269 14:06:23 -406.401638 8.240492 BFGS: 270 14:06:23 -407.245308 8.208746 BFGS: 271 14:06:23 -408.126773 8.148451 BFGS: 272 14:06:23 -409.047750 8.055687 BFGS: 273 14:06:23 -410.008707 7.930253 BFGS: 274 14:06:24 -411.011868 7.920902 BFGS: 275 14:06:24 -412.053869 8.149223 BFGS: 276 14:06:24 -413.137915 8.387901 BFGS: 277 14:06:24 -414.263761 8.640676 BFGS: 278 14:06:24 -415.433727 8.897275 BFGS: 279 14:06:24 -416.644976 9.163689 BFGS: 280 14:06:25 -417.900457 9.450919 BFGS: 281 14:06:25 -419.193036 9.728655 BFGS: 282 14:06:25 -420.530451 10.018302 BFGS: 283 14:06:25 -421.908845 10.314219 BFGS: 284 14:06:25 -423.326550 10.622744 BFGS: 285 14:06:25 -424.782639 10.935546 BFGS: 286 14:06:26 -426.276127 11.245640 BFGS: 287 14:06:26 -427.808310 11.559291 BFGS: 288 14:06:26 -429.377419 11.875198 BFGS: 289 14:06:26 -430.983056 12.199565 BFGS: 290 14:06:26 -432.620012 12.513376 BFGS: 291 14:06:26 -434.294795 12.839174 BFGS: 292 14:06:26 -436.001382 13.167874 BFGS: 293 14:06:27 -437.737104 13.481925 BFGS: 294 14:06:27 -439.510075 13.809488 BFGS: 295 14:06:27 -441.309352 14.113924 BFGS: 296 14:06:27 -443.141718 14.424913 BFGS: 297 14:06:27 -445.002722 14.725888 BFGS: 298 14:06:27 -446.893350 15.022035 BFGS: 299 14:06:28 -448.812964 15.320309 BFGS: 300 14:06:28 -450.762790 15.607761 BFGS: 301 14:06:28 -452.741664 15.922485 BFGS: 302 14:06:28 -454.751522 16.200372 BFGS: 303 14:06:28 -456.788195 16.482541 BFGS: 304 14:06:28 -458.857505 16.761728 BFGS: 305 14:06:29 -460.958379 17.027646 BFGS: 306 14:06:29 -463.093253 17.292216 BFGS: 307 14:06:29 -465.264381 17.562300 BFGS: 308 14:06:29 -467.470830 17.822764 BFGS: 309 14:06:29 -469.721968 18.093526 BFGS: 310 14:06:29 -472.014347 18.363357 BFGS: 311 14:06:30 -474.357395 18.637193 BFGS: 312 14:06:30 -476.750788 18.907272 BFGS: 313 14:06:30 -479.201999 19.181974 BFGS: 314 14:06:30 -481.713495 19.466925 BFGS: 315 14:06:30 -484.289116 19.763472 BFGS: 316 14:06:31 -486.935223 20.054379 BFGS: 317 14:06:31 -489.655276 20.353985 BFGS: 318 14:06:31 -492.453679 20.660189 BFGS: 319 14:06:31 -495.332493 20.969798 BFGS: 320 14:06:31 -498.287405 21.283324 BFGS: 321 14:06:31 -501.334238 21.594681 BFGS: 322 14:06:31 -504.474346 21.913149 BFGS: 323 14:06:32 -507.707867 22.274434 BFGS: 324 14:06:32 -511.039818 22.600841 BFGS: 325 14:06:32 -514.475465 22.921443 BFGS: 326 14:06:32 -518.006869 23.222742 BFGS: 327 14:06:32 -521.647122 23.517237 BFGS: 328 14:06:32 -525.392004 23.802078 BFGS: 329 14:06:32 -529.240255 24.081736 BFGS: 330 14:06:33 -533.191276 24.366577 BFGS: 331 14:06:33 -537.236802 24.607047 BFGS: 332 14:06:33 -541.382429 24.826617 BFGS: 333 14:06:33 -545.623474 25.002103 BFGS: 334 14:06:33 -549.964458 25.154409 BFGS: 335 14:06:33 -554.391770 25.297954 BFGS: 336 14:06:33 -558.929321 25.820659 BFGS: 337 14:06:34 -563.572886 26.275092 BFGS: 338 14:06:34 -568.341003 26.699525 BFGS: 339 14:06:34 -573.277103 27.082239 BFGS: 340 14:06:34 -578.484911 27.443567 BFGS: 341 14:06:34 -582.946136 27.744422 BFGS: 342 14:06:34 -586.920275 28.038514 BFGS: 343 14:06:34 -590.380764 28.212208 BFGS: 344 14:06:35 -594.423151 28.577894 BFGS: 345 14:06:35 -598.089609 28.794385 BFGS: 346 14:06:35 -601.548212 28.958990 BFGS: 347 14:06:35 -604.909690 29.085199 BFGS: 348 14:06:35 -608.149572 29.152423 BFGS: 349 14:06:35 -611.314279 29.165359 BFGS: 350 14:06:35 -614.368342 29.128431 BFGS: 351 14:06:36 -617.371049 29.036039 BFGS: 352 14:06:36 -620.270750 28.885244 BFGS: 353 14:06:36 -623.124764 28.667554 BFGS: 354 14:06:36 -625.856587 28.417757 BFGS: 355 14:06:36 -628.572294 28.086743 BFGS: 356 14:06:36 -631.167320 27.767909 BFGS: 357 14:06:37 -633.761516 27.344724 BFGS: 358 14:06:37 -636.211173 26.964696 BFGS: 359 14:06:37 -638.689952 26.458692 BFGS: 360 14:06:37 -641.013925 26.002731 BFGS: 361 14:06:37 -643.390810 25.437637 BFGS: 362 14:06:37 -645.605378 24.942855 BFGS: 363 14:06:37 -647.861114 24.354711 BFGS: 364 14:06:38 -649.971541 23.828076 BFGS: 365 14:06:38 -652.108150 23.221435 BFGS: 366 14:06:38 -654.115876 22.681454 BFGS: 367 14:06:38 -656.126516 22.093759 BFGS: 368 14:06:38 -658.032846 21.544058 BFGS: 369 14:06:38 -659.936310 20.948954 BFGS: 370 14:06:39 -661.742200 20.386699 BFGS: 371 14:06:39 -663.531738 19.795169 BFGS: 372 14:06:39 -665.226213 19.215212 BFGS: 373 14:06:39 -666.888241 18.609255 BFGS: 374 14:06:40 -668.453937 18.010946 BFGS: 375 14:06:40 -669.967217 17.385446 BFGS: 376 14:06:40 -671.391456 16.734720 BFGS: 377 14:06:41 -672.749851 16.071103 BFGS: 378 14:06:41 -674.015328 15.364932 BFGS: 379 14:06:41 -675.203777 14.629078 BFGS: 380 14:06:42 -676.294934 13.859370 BFGS: 381 14:06:42 -677.297205 13.057706 BFGS: 382 14:06:42 -678.201450 12.226780 BFGS: 383 14:06:42 -679.021705 11.347412 BFGS: 384 14:06:43 -679.746095 10.432680 BFGS: 385 14:06:43 -680.387147 9.497399 BFGS: 386 14:06:43 -680.930221 8.492007 BFGS: 387 14:06:44 -681.397764 7.513914 BFGS: 388 14:06:44 -681.768253 6.436428 BFGS: 389 14:06:44 -682.072634 5.461668 BFGS: 390 14:06:44 -682.279108 4.237506 BFGS: 391 14:06:45 -682.431974 3.418400 BFGS: 392 14:06:45 -682.502613 2.097134 BFGS: 393 14:06:45 -682.546136 2.049978 BFGS: 394 14:06:46 -682.607152 2.287418 BFGS: 395 14:06:46 -682.745704 2.328527 BFGS: 396 14:06:46 -682.835671 2.077352 BFGS: 397 14:06:46 -682.898868 1.447339 BFGS: 398 14:06:47 -682.955154 1.185535 BFGS: 399 14:06:47 -682.996447 0.699123 BFGS: 400 14:06:47 -683.012549 0.289763 BFGS: 401 14:06:47 -683.016840 0.349697 BFGS: 402 14:06:48 -683.018637 0.346050 BFGS: 403 14:06:48 -683.021023 0.221182 BFGS: 404 14:06:48 -683.022686 0.209516 BFGS: 405 14:06:48 -683.023274 0.217001 BFGS: 406 14:06:49 -683.023451 0.209817 BFGS: 407 14:06:49 -683.023721 0.242882 BFGS: 408 14:06:49 -683.024379 0.333049 BFGS: 409 14:06:49 -683.025972 0.494348 BFGS: 410 14:06:50 -683.029634 0.764887 BFGS: 411 14:06:50 -683.035823 1.060476 BFGS: 412 14:06:50 -683.041029 1.193752 BFGS: 413 14:06:50 -683.045613 1.023060 BFGS: 414 14:06:51 -683.049799 0.497349 BFGS: 415 14:06:51 -683.051362 0.270076 BFGS: 416 14:06:51 -683.052476 0.214628 BFGS: 417 14:06:51 -683.058647 0.324059 BFGS: 418 14:06:52 -683.067850 0.641061 BFGS: 419 14:06:52 -683.080046 1.048766 BFGS: 420 14:06:52 -683.104623 1.731833 BFGS: 421 14:06:52 -683.155649 2.776237 BFGS: 422 14:06:53 -683.202773 3.812687 BFGS: 423 14:06:53 -683.246959 4.510670 BFGS: 424 14:06:53 -683.350467 5.480406 BFGS: 425 14:06:53 -683.430127 5.426679 BFGS: 426 14:06:53 -683.658020 5.387627 BFGS: 427 14:06:54 -683.898795 4.472426 BFGS: 428 14:06:54 -684.145673 3.225928 BFGS: 429 14:06:54 -684.326720 1.683833 BFGS: 430 14:06:54 -684.411686 0.402507 BFGS: 431 14:06:55 -684.418617 0.279929 BFGS: 432 14:06:55 -684.421262 0.177783 BFGS: 433 14:06:55 -684.423211 0.078825 BFGS: 434 14:06:56 -684.424310 0.034069 BFGS: 435 14:06:56 -684.424364 0.018761 BFGS: 436 14:06:56 -684.424376 0.004852 BFGS: 437 14:06:56 -684.424376 0.000982 BFGS: 438 14:06:57 -684.424376 0.000295 BFGS: 439 14:06:57 -684.424376 0.000070 BFGS: 440 14:06:57 -684.424376 0.000006 BFGS: 441 14:06:57 -684.424376 0.000001 BFGS: 442 14:06:58 -684.424376 0.000000 BFGS: 443 14:06:58 -684.424376 0.000000 BFGS: 444 14:06:58 -684.424376 0.000000 BFGS: 445 14:06:58 -684.424376 0.000000 BFGS: 446 14:06:59 -684.424376 0.000000 Minimization converged after 446 steps. Maximum force component: 4.462089739497597e-09 eV/Angstrom Maximum stress component: 5.344169490022724e-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 = [[5.32440116e-01 0.00000000e+00 0.00000000e+00] [4.67559884e-01 1.06076610e-34 5.00000000e-01] [3.24401164e-02 5.00000000e-01 0.00000000e+00] [9.67559884e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 3.74841605e-01 2.50000000e-01] [1.00000000e+00 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 7.71823276e-01] [1.87680800e-01 5.67851841e-01 2.71823276e-01] [1.87680800e-01 4.32148159e-01 7.28176724e-01] [8.12319200e-01 5.67851841e-01 2.28176724e-01] [3.12319200e-01 9.32148159e-01 7.71823276e-01] [6.87680800e-01 6.78518415e-02 2.71823276e-01] [6.87680800e-01 9.32148159e-01 7.28176724e-01] [3.12319200e-01 6.78518415e-02 2.28176724e-01] [5.40419783e-01 3.30212191e-01 4.74596560e-01] [4.59580217e-01 6.69787809e-01 9.74596560e-01] [4.59580217e-01 3.30212191e-01 2.54034400e-02] [5.40419783e-01 6.69787809e-01 5.25403440e-01] [4.04197828e-02 8.30212191e-01 4.74596560e-01] [9.59580217e-01 1.69787809e-01 9.74596560e-01] [9.59580217e-01 8.30212191e-01 2.54034400e-02] [4.04197828e-02 1.69787809e-01 5.25403440e-01]] cellpar = Cell([3.449260015901787, 5.76041873733678, 4.322278452552434]) forces = [[ 1.47103379e-09 -4.54416914e-30 -3.40967649e-30] [-1.47103379e-09 0.00000000e+00 -6.81935299e-30] [ 1.47103379e-09 0.00000000e+00 0.00000000e+00] [-1.47103379e-09 0.00000000e+00 -2.72774119e-29] [ 0.00000000e+00 2.37842859e-09 -2.72774119e-29] [-1.36049319e-30 -2.37842859e-09 -2.04580590e-29] [ 1.02036989e-30 2.37842859e-09 -2.72774119e-29] [ 0.00000000e+00 -2.37842859e-09 1.36387060e-29] [-1.34048669e-09 -3.94021059e-10 -4.41472743e-10] [ 1.34048669e-09 3.94021059e-10 -4.41472743e-10] [ 1.34048669e-09 -3.94021059e-10 4.41472743e-10] [-1.34048669e-09 3.94021059e-10 4.41472743e-10] [-1.34048669e-09 -3.94021059e-10 -4.41472743e-10] [ 1.34048669e-09 3.94021059e-10 -4.41472743e-10] [ 1.34048669e-09 -3.94021059e-10 4.41472743e-10] [-1.34048669e-09 3.94021059e-10 4.41472743e-10] [ 8.07313160e-10 -3.25740363e-10 4.46208974e-09] [-8.07313160e-10 3.25740363e-10 4.46208974e-09] [-8.07313160e-10 -3.25740363e-10 -4.46208974e-09] [ 8.07313160e-10 3.25740363e-10 -4.46208974e-09] [ 8.07313160e-10 -3.25740363e-10 4.46208974e-09] [-8.07313160e-10 3.25740363e-10 4.46208974e-09] [-8.07313160e-10 -3.25740363e-10 -4.46208974e-09] [ 8.07313160e-10 3.25740363e-10 -4.46208974e-09]] stress = [ 1.46635799e-10 4.77589003e-11 -5.34416949e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -28.5176823493947 =============================================== ==== 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 14:07:03 -106.485031 22.159743 BFGS: 1 14:07:03 -120.253680 18.981530 BFGS: 2 14:07:03 -129.433779 23.214368 BFGS: 3 14:07:03 -139.314565 16.955880 BFGS: 4 14:07:03 -146.469180 14.190201 BFGS: 5 14:07:03 -151.975956 10.870561 BFGS: 6 14:07:03 -156.560302 9.036283 BFGS: 7 14:07:03 -159.504552 5.729812 BFGS: 8 14:07:03 -161.863168 3.640090 BFGS: 9 14:07:04 -163.307877 2.897180 BFGS: 10 14:07:04 -164.138584 3.673421 BFGS: 11 14:07:04 -164.732134 4.208844 BFGS: 12 14:07:04 -165.236158 4.617257 BFGS: 13 14:07:04 -165.708944 4.949479 BFGS: 14 14:07:04 -166.172206 5.251954 BFGS: 15 14:07:04 -166.632508 5.504884 BFGS: 16 14:07:04 -167.094902 5.735496 BFGS: 17 14:07:04 -167.560750 5.951550 BFGS: 18 14:07:04 -168.030458 6.157040 BFGS: 19 14:07:04 -168.503839 6.354703 BFGS: 20 14:07:04 -168.980382 6.546439 BFGS: 21 14:07:04 -169.459412 6.733561 BFGS: 22 14:07:04 -169.940199 6.916940 BFGS: 23 14:07:04 -170.422061 7.097069 BFGS: 24 14:07:04 -170.904472 7.274106 BFGS: 25 14:07:04 -171.387108 7.447935 BFGS: 26 14:07:04 -171.869803 7.618282 BFGS: 27 14:07:04 -172.352531 7.784794 BFGS: 28 14:07:04 -172.835253 7.947009 BFGS: 29 14:07:04 -173.318341 8.105936 BFGS: 30 14:07:04 -173.802253 8.258567 BFGS: 31 14:07:04 -174.286447 8.405756 BFGS: 32 14:07:04 -174.771284 8.547156 BFGS: 33 14:07:04 -175.257579 8.684199 BFGS: 34 14:07:04 -175.746894 8.813152 BFGS: 35 14:07:05 -176.239450 8.935407 BFGS: 36 14:07:05 -176.736944 9.050733 BFGS: 37 14:07:05 -177.241791 9.158968 BFGS: 38 14:07:05 -177.757594 9.260125 BFGS: 39 14:07:05 -178.291025 9.359701 BFGS: 40 14:07:05 -178.848110 9.586567 BFGS: 41 14:07:05 -179.441303 9.828292 BFGS: 42 14:07:05 -180.090000 10.093162 BFGS: 43 14:07:05 -180.824196 10.406395 BFGS: 44 14:07:05 -181.629588 10.725504 BFGS: 45 14:07:05 -182.556571 11.075835 BFGS: 46 14:07:05 -183.674332 11.470357 BFGS: 47 14:07:05 -185.071844 11.894778 BFGS: 48 14:07:05 -186.857845 12.353210 BFGS: 49 14:07:05 -189.137748 12.807029 BFGS: 50 14:07:05 -191.913969 13.121508 BFGS: 51 14:07:05 -194.695293 12.912573 BFGS: 52 14:07:05 -196.041460 12.177590 BFGS: 53 14:07:05 -196.714143 11.973496 BFGS: 54 14:07:05 -197.346514 11.948182 BFGS: 55 14:07:05 -197.987485 11.975398 BFGS: 56 14:07:05 -198.645704 12.023363 BFGS: 57 14:07:05 -199.322493 12.079884 BFGS: 58 14:07:05 -199.999258 12.141254 BFGS: 59 14:07:05 -200.674335 12.174822 BFGS: 60 14:07:05 -201.363263 12.212309 BFGS: 61 14:07:05 -202.072477 12.262946 BFGS: 62 14:07:06 -202.804920 12.325595 BFGS: 63 14:07:06 -203.562108 12.398942 BFGS: 64 14:07:06 -204.347271 12.486926 BFGS: 65 14:07:06 -205.163848 12.577268 BFGS: 66 14:07:06 -206.015975 12.673307 BFGS: 67 14:07:06 -206.909376 12.776499 BFGS: 68 14:07:06 -207.850374 12.887597 BFGS: 69 14:07:06 -208.846156 13.007543 BFGS: 70 14:07:06 -209.905038 13.137519 BFGS: 71 14:07:06 -211.036867 13.278961 BFGS: 72 14:07:06 -212.251436 13.433475 BFGS: 73 14:07:06 -213.561563 13.604104 BFGS: 74 14:07:06 -214.980009 13.790741 BFGS: 75 14:07:06 -216.522434 14.002623 BFGS: 76 14:07:07 -218.204449 14.231391 BFGS: 77 14:07:07 -220.047681 14.492710 BFGS: 78 14:07:07 -222.072774 14.770798 BFGS: 79 14:07:07 -224.304465 15.078958 BFGS: 80 14:07:07 -226.769496 15.419686 BFGS: 81 14:07:07 -229.498363 15.795409 BFGS: 82 14:07:07 -232.521658 16.212644 BFGS: 83 14:07:07 -235.871902 16.665220 BFGS: 84 14:07:07 -239.583846 17.155502 BFGS: 85 14:07:07 -243.692212 17.662692 BFGS: 86 14:07:07 -248.225940 18.181743 BFGS: 87 14:07:07 -253.189781 18.685593 BFGS: 88 14:07:07 -258.559351 19.127289 BFGS: 89 14:07:08 -264.247360 19.430091 BFGS: 90 14:07:08 -270.032405 19.500175 BFGS: 91 14:07:08 -275.391670 19.297503 BFGS: 92 14:07:08 -278.919644 19.050856 BFGS: 93 14:07:08 -281.729790 18.816284 BFGS: 94 14:07:08 -284.218336 18.596933 BFGS: 95 14:07:08 -286.542758 18.376166 BFGS: 96 14:07:08 -288.783571 18.147347 BFGS: 97 14:07:08 -290.980485 17.866776 BFGS: 98 14:07:08 -293.182469 17.479152 BFGS: 99 14:07:08 -295.383149 16.922571 BFGS: 100 14:07:09 -297.147587 16.207956 BFGS: 101 14:07:09 -298.396826 15.472729 BFGS: 102 14:07:09 -299.272398 14.833790 BFGS: 103 14:07:09 -299.944254 14.337024 BFGS: 104 14:07:09 -300.532719 13.990256 BFGS: 105 14:07:09 -301.101873 15.456976 BFGS: 106 14:07:09 -301.678537 16.708979 BFGS: 107 14:07:09 -302.273048 17.825164 BFGS: 108 14:07:09 -302.882821 18.879514 BFGS: 109 14:07:09 -303.650318 19.621562 BFGS: 110 14:07:10 -304.717897 20.015910 BFGS: 111 14:07:10 -306.254684 19.929959 BFGS: 112 14:07:10 -308.401403 19.808976 BFGS: 113 14:07:10 -310.126691 22.699661 BFGS: 114 14:07:10 -314.083712 18.855383 BFGS: 115 14:07:10 -316.925928 15.875890 BFGS: 116 14:07:10 -320.233358 17.029842 BFGS: 117 14:07:10 -323.992633 17.270870 BFGS: 118 14:07:10 -328.141198 16.627595 BFGS: 119 14:07:11 -331.615581 15.386548 BFGS: 120 14:07:11 -334.407377 13.776454 BFGS: 121 14:07:11 -336.998733 13.218371 BFGS: 122 14:07:11 -339.426624 12.648954 BFGS: 123 14:07:11 -341.976047 13.319979 BFGS: 124 14:07:11 -344.439799 15.062899 BFGS: 125 14:07:11 -347.013664 16.685612 BFGS: 126 14:07:11 -350.274509 18.134979 BFGS: 127 14:07:11 -354.262676 18.984583 BFGS: 128 14:07:12 -358.971820 21.964642 BFGS: 129 14:07:12 -364.366098 25.034387 BFGS: 130 14:07:12 -370.290782 27.197760 BFGS: 131 14:07:12 -376.377520 27.665429 BFGS: 132 14:07:12 -381.857984 24.200661 BFGS: 133 14:07:12 -386.555263 17.278905 BFGS: 134 14:07:12 -389.950665 16.663483 BFGS: 135 14:07:12 -392.566818 14.629627 BFGS: 136 14:07:12 -394.535896 12.556616 BFGS: 137 14:07:13 -395.964263 12.109423 BFGS: 138 14:07:13 -397.318073 12.321612 BFGS: 139 14:07:13 -398.663877 12.598727 BFGS: 140 14:07:13 -400.017912 12.844718 BFGS: 141 14:07:13 -401.389389 13.744904 BFGS: 142 14:07:13 -402.793620 14.814027 BFGS: 143 14:07:13 -404.244461 15.724559 BFGS: 144 14:07:13 -405.761346 16.489799 BFGS: 145 14:07:13 -407.400658 17.109579 BFGS: 146 14:07:13 -409.165489 17.476925 BFGS: 147 14:07:13 -410.542666 18.813617 BFGS: 148 14:07:14 -411.732343 20.014616 BFGS: 149 14:07:14 -412.825676 20.797926 BFGS: 150 14:07:14 -413.867680 21.286700 BFGS: 151 14:07:14 -414.883699 21.550199 BFGS: 152 14:07:14 -415.882999 21.650741 BFGS: 153 14:07:14 -416.875844 21.613173 BFGS: 154 14:07:14 -417.867462 21.453422 BFGS: 155 14:07:14 -418.862476 21.185928 BFGS: 156 14:07:14 -419.860764 20.831686 BFGS: 157 14:07:14 -420.868566 20.392454 BFGS: 158 14:07:14 -421.888330 19.886128 BFGS: 159 14:07:15 -422.920618 19.340748 BFGS: 160 14:07:15 -423.969586 18.764826 BFGS: 161 14:07:15 -425.031922 18.199045 BFGS: 162 14:07:15 -426.117607 17.630541 BFGS: 163 14:07:15 -427.224058 17.104720 BFGS: 164 14:07:15 -428.357077 16.634079 BFGS: 165 14:07:15 -429.519527 16.241734 BFGS: 166 14:07:15 -430.677587 15.963606 BFGS: 167 14:07:15 -431.792044 15.800385 BFGS: 168 14:07:15 -432.868113 15.751754 BFGS: 169 14:07:15 -433.915236 15.800077 BFGS: 170 14:07:16 -434.935895 15.932706 BFGS: 171 14:07:16 -435.933157 16.139280 BFGS: 172 14:07:16 -436.912949 16.402906 BFGS: 173 14:07:16 -437.877307 16.714269 BFGS: 174 14:07:16 -438.830884 17.065641 BFGS: 175 14:07:16 -439.774975 17.450066 BFGS: 176 14:07:16 -440.715546 17.866170 BFGS: 177 14:07:16 -441.654827 18.293105 BFGS: 178 14:07:16 -442.593881 18.717938 BFGS: 179 14:07:16 -443.535282 19.132518 BFGS: 180 14:07:17 -444.483843 19.527772 BFGS: 181 14:07:17 -445.444526 19.898535 BFGS: 182 14:07:17 -446.421498 20.235335 BFGS: 183 14:07:17 -447.421753 20.540174 BFGS: 184 14:07:17 -448.449784 20.809527 BFGS: 185 14:07:17 -449.512652 21.041244 BFGS: 186 14:07:17 -450.615676 21.236926 BFGS: 187 14:07:17 -451.764888 21.397008 BFGS: 188 14:07:18 -452.964976 21.523248 BFGS: 189 14:07:18 -454.222523 21.615536 BFGS: 190 14:07:18 -455.531885 21.678669 BFGS: 191 14:07:18 -456.890482 21.717393 BFGS: 192 14:07:18 -458.282698 21.726694 BFGS: 193 14:07:18 -459.689451 21.715466 BFGS: 194 14:07:18 -461.129921 21.482013 BFGS: 195 14:07:18 -462.549520 20.931970 BFGS: 196 14:07:18 -463.914287 20.306332 BFGS: 197 14:07:18 -465.210115 19.803761 BFGS: 198 14:07:18 -466.410509 19.426871 BFGS: 199 14:07:19 -467.458748 19.165189 BFGS: 200 14:07:19 -468.280927 18.940188 BFGS: 201 14:07:19 -468.816586 18.651395 BFGS: 202 14:07:19 -469.120103 18.344872 BFGS: 203 14:07:19 -470.084012 17.175380 BFGS: 204 14:07:19 -471.255000 15.350943 BFGS: 205 14:07:19 -472.462272 14.541237 BFGS: 206 14:07:19 -473.776327 14.527945 BFGS: 207 14:07:19 -475.470609 14.770138 BFGS: 208 14:07:19 -477.216518 14.811418 BFGS: 209 14:07:20 -479.058057 15.132444 BFGS: 210 14:07:20 -480.990059 17.144192 BFGS: 211 14:07:20 -483.040763 19.339016 BFGS: 212 14:07:20 -485.245555 21.580653 BFGS: 213 14:07:20 -487.484677 23.487915 BFGS: 214 14:07:20 -489.483234 24.649938 BFGS: 215 14:07:20 -491.300108 25.111018 BFGS: 216 14:07:20 -492.964221 24.964954 BFGS: 217 14:07:20 -494.502401 24.329965 BFGS: 218 14:07:20 -495.982153 23.400428 BFGS: 219 14:07:20 -497.450772 22.334984 BFGS: 220 14:07:20 -498.929788 21.259031 BFGS: 221 14:07:20 -500.417884 20.176707 BFGS: 222 14:07:21 -501.924031 19.106196 BFGS: 223 14:07:21 -503.449857 18.009008 BFGS: 224 14:07:21 -505.002059 16.882684 BFGS: 225 14:07:21 -506.570162 15.709942 BFGS: 226 14:07:21 -508.154114 14.455318 BFGS: 227 14:07:21 -509.749447 13.129914 BFGS: 228 14:07:21 -511.341522 11.967515 BFGS: 229 14:07:21 -512.903160 11.797091 BFGS: 230 14:07:21 -514.414933 11.561183 BFGS: 231 14:07:22 -515.839866 11.247043 BFGS: 232 14:07:22 -517.135087 10.862897 BFGS: 233 14:07:22 -518.269025 10.666508 BFGS: 234 14:07:22 -519.241146 10.657750 BFGS: 235 14:07:22 -520.092203 11.075671 BFGS: 236 14:07:22 -520.948507 12.042877 BFGS: 237 14:07:22 -522.028930 13.492823 BFGS: 238 14:07:22 -522.950432 13.933724 BFGS: 239 14:07:22 -523.784165 14.244910 BFGS: 240 14:07:23 -524.565498 14.413412 BFGS: 241 14:07:23 -525.307877 14.865212 BFGS: 242 14:07:23 -526.014889 15.244823 BFGS: 243 14:07:23 -526.677076 15.807019 BFGS: 244 14:07:23 -527.295389 16.976636 BFGS: 245 14:07:23 -527.870823 18.265083 BFGS: 246 14:07:23 -528.418533 19.417221 BFGS: 247 14:07:23 -528.927218 20.066648 BFGS: 248 14:07:23 -529.492414 20.527542 BFGS: 249 14:07:24 -530.173038 20.812704 BFGS: 250 14:07:24 -530.948717 21.098297 BFGS: 251 14:07:24 -531.790367 21.397814 BFGS: 252 14:07:24 -532.591527 21.760858 BFGS: 253 14:07:24 -533.284008 22.126824 BFGS: 254 14:07:24 -533.844532 22.435318 BFGS: 255 14:07:24 -534.315553 22.679234 BFGS: 256 14:07:24 -534.715937 22.824935 BFGS: 257 14:07:25 -535.076163 22.918882 BFGS: 258 14:07:25 -535.403275 22.926934 BFGS: 259 14:07:25 -535.711364 22.931458 BFGS: 260 14:07:25 -535.998000 22.862246 BFGS: 261 14:07:25 -536.270263 22.801468 BFGS: 262 14:07:25 -536.528716 22.685850 BFGS: 263 14:07:25 -536.777198 22.581990 BFGS: 264 14:07:25 -537.016891 22.450649 BFGS: 265 14:07:26 -537.247253 22.319220 BFGS: 266 14:07:26 -537.472209 22.150123 BFGS: 267 14:07:26 -537.691182 21.998791 BFGS: 268 14:07:26 -537.905000 21.810060 BFGS: 269 14:07:26 -538.113056 21.627743 BFGS: 270 14:07:26 -538.317865 21.425751 BFGS: 271 14:07:26 -538.515075 21.237221 BFGS: 272 14:07:26 -538.709120 21.035985 BFGS: 273 14:07:27 -538.892259 20.832540 BFGS: 274 14:07:27 -539.075245 20.623607 BFGS: 275 14:07:27 -539.241620 20.410894 BFGS: 276 14:07:27 -539.409904 20.208203 BFGS: 277 14:07:27 -539.557602 20.005898 BFGS: 278 14:07:27 -539.704329 20.189774 BFGS: 279 14:07:27 -539.832494 21.272556 BFGS: 280 14:07:28 -539.953705 22.461637 BFGS: 281 14:07:28 -540.054824 23.712363 BFGS: 282 14:07:28 -540.140866 25.006048 BFGS: 283 14:07:28 -540.194037 26.110735 BFGS: 284 14:07:28 -540.231279 26.793489 BFGS: 285 14:07:28 -540.277721 27.509935 BFGS: 286 14:07:28 -540.389877 28.238810 BFGS: 287 14:07:28 -540.618410 29.044638 BFGS: 288 14:07:29 -540.945203 29.289367 BFGS: 289 14:07:29 -541.388170 29.156327 BFGS: 290 14:07:29 -541.990095 28.330866 BFGS: 291 14:07:29 -542.843879 26.221487 BFGS: 292 14:07:29 -543.628098 22.666530 BFGS: 293 14:07:29 -544.173055 20.864034 BFGS: 294 14:07:29 -544.547928 20.855696 BFGS: 295 14:07:29 -544.948757 20.132778 BFGS: 296 14:07:30 -545.091751 19.353813 BFGS: 297 14:07:30 -545.156162 19.415809 BFGS: 298 14:07:30 -545.199839 20.387885 BFGS: 299 14:07:30 -545.215936 20.809790 BFGS: 300 14:07:30 -545.232584 21.359437 BFGS: 301 14:07:30 -545.237193 21.501421 BFGS: 302 14:07:31 -545.254322 21.654199 BFGS: 303 14:07:31 -545.295117 21.849789 BFGS: 304 14:07:31 -545.389637 22.013679 BFGS: 305 14:07:31 -545.650678 22.221460 BFGS: 306 14:07:31 -546.305091 22.184566 BFGS: 307 14:07:31 -547.298175 21.774484 BFGS: 308 14:07:31 -548.507836 21.171513 BFGS: 309 14:07:32 -549.839398 20.471382 BFGS: 310 14:07:32 -551.209530 19.745682 BFGS: 311 14:07:32 -552.588853 19.015038 BFGS: 312 14:07:32 -553.973879 18.274701 BFGS: 313 14:07:32 -555.348288 17.528735 BFGS: 314 14:07:32 -556.702913 16.781440 BFGS: 315 14:07:32 -558.024285 16.030654 BFGS: 316 14:07:32 -559.310382 15.274599 BFGS: 317 14:07:32 -560.545366 14.522926 BFGS: 318 14:07:32 -561.746823 14.100571 BFGS: 319 14:07:32 -562.902719 13.823327 BFGS: 320 14:07:33 -564.001814 13.525014 BFGS: 321 14:07:33 -565.043471 13.206807 BFGS: 322 14:07:33 -566.025164 12.866287 BFGS: 323 14:07:33 -566.942018 12.503843 BFGS: 324 14:07:33 -567.791690 12.117028 BFGS: 325 14:07:33 -568.569344 11.704094 BFGS: 326 14:07:33 -569.273717 11.278420 BFGS: 327 14:07:33 -569.889960 10.824731 BFGS: 328 14:07:33 -570.426951 10.329477 BFGS: 329 14:07:34 -570.887690 9.825912 BFGS: 330 14:07:34 -571.252922 9.303027 BFGS: 331 14:07:34 -571.521866 9.202966 BFGS: 332 14:07:34 -571.699919 9.688931 BFGS: 333 14:07:34 -571.786355 10.220094 BFGS: 334 14:07:35 -571.804653 10.354202 BFGS: 335 14:07:35 -571.811863 10.587036 BFGS: 336 14:07:35 -571.816261 10.556600 BFGS: 337 14:07:35 -571.822565 10.463790 BFGS: 338 14:07:35 -571.823579 10.446895 BFGS: 339 14:07:36 -571.823853 10.448429 BFGS: 340 14:07:36 -571.823908 10.451543 BFGS: 341 14:07:36 -571.824231 10.459602 BFGS: 342 14:07:36 -571.825487 10.483279 BFGS: 343 14:07:36 -571.827603 10.507129 BFGS: 344 14:07:37 -571.834266 10.551694 BFGS: 345 14:07:37 -571.850568 10.606537 BFGS: 346 14:07:37 -571.894180 10.701359 BFGS: 347 14:07:37 -572.004743 10.801701 BFGS: 348 14:07:38 -572.295317 10.839993 BFGS: 349 14:07:38 -572.945285 10.673478 BFGS: 350 14:07:38 -573.505842 10.433755 BFGS: 351 14:07:38 -574.063315 10.175136 BFGS: 352 14:07:39 -574.615284 9.842519 BFGS: 353 14:07:39 -575.168634 9.481376 BFGS: 354 14:07:39 -575.712993 9.085286 BFGS: 355 14:07:39 -576.238454 8.826185 BFGS: 356 14:07:39 -576.754833 8.679756 BFGS: 357 14:07:40 -577.245024 8.511865 BFGS: 358 14:07:40 -577.710462 8.317747 BFGS: 359 14:07:40 -578.142425 8.130512 BFGS: 360 14:07:40 -578.544743 7.917640 BFGS: 361 14:07:41 -578.906243 7.698381 BFGS: 362 14:07:41 -579.223237 7.461817 BFGS: 363 14:07:41 -579.496598 7.229346 BFGS: 364 14:07:41 -579.716554 6.976093 BFGS: 365 14:07:42 -579.883438 6.723743 BFGS: 366 14:07:42 -579.991987 6.475258 BFGS: 367 14:07:42 -580.036825 6.196567 BFGS: 368 14:07:42 -580.037740 6.135074 BFGS: 369 14:07:43 -580.037829 6.123506 BFGS: 370 14:07:43 -580.037997 6.083060 BFGS: 371 14:07:43 -580.038024 6.083007 BFGS: 372 14:07:43 -580.038040 6.081817 BFGS: 373 14:07:44 -580.038047 6.081785 BFGS: 374 14:07:44 -580.038049 6.081620 BFGS: 375 14:07:44 -580.038049 6.081517 BFGS: 376 14:07:44 -580.038049 6.081500 BFGS: 377 14:07:45 -580.038049 6.081416 BFGS: 378 14:07:45 -580.038049 6.081359 BFGS: 379 14:07:45 -580.038049 6.081201 BFGS: 380 14:07:45 -580.038050 6.080982 BFGS: 381 14:07:45 -580.038052 6.080600 BFGS: 382 14:07:46 -580.038057 6.079991 BFGS: 383 14:07:46 -580.038069 6.078979 BFGS: 384 14:07:46 -580.038102 6.077304 BFGS: 385 14:07:46 -580.038189 6.074475 BFGS: 386 14:07:47 -580.038415 6.069599 BFGS: 387 14:07:47 -580.039007 6.060922 BFGS: 388 14:07:47 -580.040555 6.044834 BFGS: 389 14:07:47 -580.044603 6.013469 BFGS: 390 14:07:48 -580.055151 5.948964 BFGS: 391 14:07:48 -580.082585 5.844013 BFGS: 392 14:07:48 -580.154100 5.514983 BFGS: 393 14:07:48 -580.292632 4.920111 BFGS: 394 14:07:48 -580.494030 5.108215 BFGS: 395 14:07:49 -580.755522 5.014968 BFGS: 396 14:07:49 -581.060509 4.560740 BFGS: 397 14:07:49 -581.385741 3.710501 BFGS: 398 14:07:49 -581.650745 2.556644 BFGS: 399 14:07:50 -581.814875 0.944375 BFGS: 400 14:07:50 -581.835055 0.218235 BFGS: 401 14:07:50 -581.837995 0.109173 BFGS: 402 14:07:50 -581.838791 0.018967 BFGS: 403 14:07:51 -581.838806 0.004085 BFGS: 404 14:07:51 -581.838806 0.000308 BFGS: 405 14:07:51 -581.838806 0.000053 BFGS: 406 14:07:51 -581.838806 0.000021 BFGS: 407 14:07:52 -581.838806 0.000003 BFGS: 408 14:07:52 -581.838806 0.000000 BFGS: 409 14:07:52 -581.838806 0.000000 BFGS: 410 14:07:52 -581.838806 0.000000 Minimization converged after 410 steps. Maximum force component: 1.0095537130610285e-08 eV/Angstrom Maximum stress component: 5.965713948074238e-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 0.00000000e+00 2.55763497e-31] [5.00000000e-01 2.80222809e-32 5.00000000e-01] [1.69309011e-12 5.00000000e-01 2.69630192e-31] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.38048300e-01 2.50000000e-01] [1.31480715e-32 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([6.134890236405164, 5.799668609822515, 3.100909053026041]) forces = [[-7.54616604e-09 -9.15026366e-30 0.00000000e+00] [ 7.54616604e-09 0.00000000e+00 0.00000000e+00] [-7.54616604e-09 0.00000000e+00 0.00000000e+00] [ 7.54616604e-09 0.00000000e+00 0.00000000e+00] [-1.51236721e-31 -3.06721933e-09 -1.52886620e-31] [ 0.00000000e+00 3.06721933e-09 0.00000000e+00] [ 0.00000000e+00 -3.06721933e-09 -3.05773240e-31] [ 0.00000000e+00 3.06721933e-09 -3.05773240e-31] [ 1.00955371e-08 -2.65159788e-09 -2.55056159e-09] [-1.00955371e-08 2.65159788e-09 -2.55056159e-09] [-1.00955371e-08 -2.65159788e-09 2.55056159e-09] [ 1.00955371e-08 2.65159788e-09 2.55056159e-09] [ 1.00955371e-08 -2.65159788e-09 -2.55056159e-09] [-1.00955371e-08 2.65159788e-09 -2.55056159e-09] [-1.00955371e-08 -2.65159788e-09 2.55056159e-09] [ 1.00955371e-08 2.65159788e-09 2.55056159e-09] [-4.45449713e-10 4.78674094e-09 -3.54314529e-10] [ 4.45449713e-10 -4.78674094e-09 -3.54314529e-10] [ 4.45449713e-10 4.78674094e-09 3.54314529e-10] [-4.45449713e-10 -4.78674094e-09 3.54314529e-10] [-4.45449713e-10 4.78674094e-09 -3.54314529e-10] [ 4.45449713e-10 -4.78674094e-09 -3.54314529e-10] [ 4.45449713e-10 4.78674094e-09 3.54314529e-10] [-4.45449713e-10 -4.78674094e-09 3.54314529e-10]] stress = [-2.59295309e-10 5.96571395e-10 5.02066958e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -24.243283602148704 =============================================== ==== 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 14:07:54 -93.035966 24.305016 BFGS: 1 14:07:54 -101.622645 22.217900 BFGS: 2 14:07:54 -109.929780 19.227458 BFGS: 3 14:07:54 -118.933946 16.497187 BFGS: 4 14:07:54 -127.107216 14.939423 BFGS: 5 14:07:54 -134.059262 12.936312 BFGS: 6 14:07:54 -140.494691 12.025903 BFGS: 7 14:07:54 -145.677840 9.748288 BFGS: 8 14:07:55 -150.318896 9.385361 BFGS: 9 14:07:55 -153.678098 7.150149 BFGS: 10 14:07:55 -156.072552 5.623304 BFGS: 11 14:07:55 -157.553700 4.202865 BFGS: 12 14:07:55 -158.225296 4.231379 BFGS: 13 14:07:55 -158.613378 4.633904 BFGS: 14 14:07:55 -158.941020 4.869716 BFGS: 15 14:07:55 -159.257450 5.033292 BFGS: 16 14:07:55 -159.574026 5.164466 BFGS: 17 14:07:55 -159.893566 5.281753 BFGS: 18 14:07:55 -160.216742 5.394315 BFGS: 19 14:07:55 -160.543589 5.506808 BFGS: 20 14:07:55 -160.873858 5.621631 BFGS: 21 14:07:55 -161.207079 5.745627 BFGS: 22 14:07:55 -161.547208 5.868235 BFGS: 23 14:07:55 -161.897316 5.985971 BFGS: 24 14:07:55 -162.260393 6.108128 BFGS: 25 14:07:55 -162.639335 6.219413 BFGS: 26 14:07:55 -163.034646 6.330799 BFGS: 27 14:07:55 -163.447691 6.437945 BFGS: 28 14:07:55 -163.878915 6.543640 BFGS: 29 14:07:55 -164.329210 6.653037 BFGS: 30 14:07:55 -164.799570 6.756836 BFGS: 31 14:07:55 -165.290203 6.865498 BFGS: 32 14:07:55 -165.802596 6.973788 BFGS: 33 14:07:55 -166.336559 7.079913 BFGS: 34 14:07:55 -166.892391 7.187884 BFGS: 35 14:07:55 -167.470928 7.297996 BFGS: 36 14:07:55 -168.073206 7.410562 BFGS: 37 14:07:55 -168.700392 7.525847 BFGS: 38 14:07:55 -169.353704 7.646586 BFGS: 39 14:07:56 -170.035377 7.771200 BFGS: 40 14:07:56 -170.747519 7.896660 BFGS: 41 14:07:56 -171.490972 8.026736 BFGS: 42 14:07:56 -172.268186 8.161796 BFGS: 43 14:07:56 -173.082089 8.302301 BFGS: 44 14:07:56 -173.936217 8.448799 BFGS: 45 14:07:56 -174.834874 8.601929 BFGS: 46 14:07:56 -175.783348 8.762421 BFGS: 47 14:07:56 -176.788196 8.931093 BFGS: 48 14:07:56 -177.858023 9.138838 BFGS: 49 14:07:56 -178.998276 9.325329 BFGS: 50 14:07:56 -180.227401 9.523056 BFGS: 51 14:07:56 -181.530877 9.727580 BFGS: 52 14:07:56 -182.916819 10.013658 BFGS: 53 14:07:56 -184.399104 10.327804 BFGS: 54 14:07:56 -185.986179 10.636601 BFGS: 55 14:07:56 -187.676191 10.935269 BFGS: 56 14:07:56 -189.432629 11.167227 BFGS: 57 14:07:56 -191.163484 11.262918 BFGS: 58 14:07:56 -192.754545 11.183624 BFGS: 59 14:07:56 -194.118549 10.954123 BFGS: 60 14:07:56 -195.237060 10.731980 BFGS: 61 14:07:56 -196.254945 10.680339 BFGS: 62 14:07:57 -197.233170 10.636208 BFGS: 63 14:07:57 -198.192325 10.596701 BFGS: 64 14:07:57 -199.139362 10.559626 BFGS: 65 14:07:57 -200.077151 10.523024 BFGS: 66 14:07:57 -201.005625 10.486268 BFGS: 67 14:07:57 -201.924953 10.448823 BFGS: 68 14:07:57 -202.835322 10.410414 BFGS: 69 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26.646290 BFGS: 411 14:08:40 -577.715485 25.036881 BFGS: 412 14:08:40 -579.399099 22.881841 BFGS: 413 14:08:41 -581.132548 21.339079 BFGS: 414 14:08:41 -583.251054 20.849727 BFGS: 415 14:08:41 -585.721381 21.660718 BFGS: 416 14:08:41 -588.221630 22.164201 BFGS: 417 14:08:41 -590.475267 22.351831 BFGS: 418 14:08:42 -592.480202 22.244243 BFGS: 419 14:08:42 -594.231880 21.824191 BFGS: 420 14:08:42 -595.780698 21.028296 BFGS: 421 14:08:42 -597.212257 19.756612 BFGS: 422 14:08:42 -598.618580 17.842590 BFGS: 423 14:08:42 -599.975121 15.471034 BFGS: 424 14:08:43 -601.050662 16.081848 BFGS: 425 14:08:43 -602.674975 17.485901 BFGS: 426 14:08:43 -604.408779 18.333347 BFGS: 427 14:08:43 -606.159804 18.757330 BFGS: 428 14:08:43 -607.927733 19.177759 BFGS: 429 14:08:43 -609.710931 20.096565 BFGS: 430 14:08:43 -611.508306 20.902849 BFGS: 431 14:08:43 -613.318560 21.629065 BFGS: 432 14:08:43 -615.138402 22.304084 BFGS: 433 14:08:44 -616.962822 22.928391 BFGS: 434 14:08:44 -618.791344 23.510638 BFGS: 435 14:08:44 -620.619280 24.548579 BFGS: 436 14:08:44 -622.448263 25.510095 BFGS: 437 14:08:44 -624.266825 26.398264 BFGS: 438 14:08:45 -626.089859 27.186320 BFGS: 439 14:08:45 -627.901534 27.894916 BFGS: 440 14:08:45 -629.707862 28.497570 BFGS: 441 14:08:45 -631.500621 29.007411 BFGS: 442 14:08:46 -633.270527 29.415553 BFGS: 443 14:08:46 -635.025594 29.703099 BFGS: 444 14:08:46 -636.760571 29.881685 BFGS: 445 14:08:46 -638.476513 29.907936 BFGS: 446 14:08:46 -640.165524 29.792817 BFGS: 447 14:08:47 -641.820570 29.529089 BFGS: 448 14:08:47 -643.435715 29.097879 BFGS: 449 14:08:47 -644.981904 28.496046 BFGS: 450 14:08:48 -646.459756 27.718477 BFGS: 451 14:08:48 -647.868352 26.779721 BFGS: 452 14:08:48 -649.210896 25.673485 BFGS: 453 14:08:48 -650.488837 24.389655 BFGS: 454 14:08:48 -651.709847 22.903971 BFGS: 455 14:08:48 -652.880083 21.743295 BFGS: 456 14:08:49 -654.008710 20.655903 BFGS: 457 14:08:49 -655.105337 19.435062 BFGS: 458 14:08:49 -656.182317 18.095155 BFGS: 459 14:08:49 -657.255516 16.604729 BFGS: 460 14:08:49 -658.340014 14.948415 BFGS: 461 14:08:49 -659.450661 13.076067 BFGS: 462 14:08:50 -660.592276 10.914464 BFGS: 463 14:08:50 -661.742431 8.836257 BFGS: 464 14:08:50 -662.531779 9.309587 BFGS: 465 14:08:50 -662.749423 9.916632 BFGS: 466 14:08:50 -662.946352 11.276177 BFGS: 467 14:08:50 -663.046899 11.972563 BFGS: 468 14:08:51 -663.110206 12.012340 BFGS: 469 14:08:51 -663.147375 11.912011 BFGS: 470 14:08:51 -663.237149 11.721509 BFGS: 471 14:08:51 -663.330229 11.629162 BFGS: 472 14:08:52 -663.489241 11.483546 BFGS: 473 14:08:52 -663.597441 11.312270 BFGS: 474 14:08:52 -663.654036 11.167468 BFGS: 475 14:08:52 -663.679199 11.092505 BFGS: 476 14:08:52 -663.692866 11.040733 BFGS: 477 14:08:53 -663.700579 10.982188 BFGS: 478 14:08:53 -663.705800 10.924476 BFGS: 479 14:08:53 -663.712068 10.848532 BFGS: 480 14:08:53 -663.723544 10.751733 BFGS: 481 14:08:53 -663.750187 10.616240 BFGS: 482 14:08:53 -663.800032 10.515820 BFGS: 483 14:08:53 -663.862856 10.588021 BFGS: 484 14:08:53 -663.902665 10.907309 BFGS: 485 14:08:53 -663.911676 11.117590 BFGS: 486 14:08:54 -663.913200 11.179301 BFGS: 487 14:08:54 -663.913851 11.220809 BFGS: 488 14:08:54 -663.914104 11.245542 BFGS: 489 14:08:54 -663.914207 11.268972 BFGS: 490 14:08:55 -663.914237 11.275066 BFGS: 491 14:08:55 -663.914274 11.286942 BFGS: 492 14:08:55 -663.914308 11.293337 BFGS: 493 14:08:55 -663.914463 11.312085 BFGS: 494 14:08:55 -663.914802 11.337330 BFGS: 495 14:08:55 -663.915755 11.381051 BFGS: 496 14:08:56 -663.918180 11.448665 BFGS: 497 14:08:56 -663.924584 11.555890 BFGS: 498 14:08:56 -663.941231 11.720402 BFGS: 499 14:08:56 -663.984473 11.949303 BFGS: 500 14:08:56 -664.093833 12.255385 BFGS: 501 14:08:56 -664.371517 12.560169 BFGS: 502 14:08:57 -665.010425 12.504583 BFGS: 503 14:08:57 -666.232238 11.355030 BFGS: 504 14:08:57 -667.179975 9.800983 BFGS: 505 14:08:57 -667.890789 8.276485 BFGS: 506 14:08:57 -668.482986 6.669076 BFGS: 507 14:08:57 -668.958266 5.129145 BFGS: 508 14:08:58 -669.313187 3.783366 BFGS: 509 14:08:58 -669.525406 3.240011 BFGS: 510 14:08:58 -669.582246 4.475544 BFGS: 511 14:08:58 -669.589627 4.481234 BFGS: 512 14:08:58 -669.680079 4.307990 BFGS: 513 14:08:59 -669.738992 4.000139 BFGS: 514 14:08:59 -669.923572 2.927939 BFGS: 515 14:08:59 -670.092939 2.435573 BFGS: 516 14:08:59 -670.236852 1.626807 BFGS: 517 14:08:59 -670.302315 0.555989 BFGS: 518 14:08:59 -670.311880 0.288040 BFGS: 519 14:08:59 -670.314450 0.059109 BFGS: 520 14:08:59 -670.314519 0.012136 BFGS: 521 14:09:00 -670.314523 0.002981 BFGS: 522 14:09:00 -670.314524 0.001475 BFGS: 523 14:09:00 -670.314524 0.000290 BFGS: 524 14:09:00 -670.314524 0.000060 BFGS: 525 14:09:00 -670.314524 0.000008 BFGS: 526 14:09:00 -670.314524 0.000002 BFGS: 527 14:09:00 -670.314524 0.000001 BFGS: 528 14:09:00 -670.314524 0.000000 BFGS: 529 14:09:00 -670.314524 0.000000 BFGS: 530 14:09:01 -670.314524 0.000000 BFGS: 531 14:09:01 -670.314524 0.000000 Minimization converged after 531 steps. Maximum force component: 7.671642727621831e-09 eV/Angstrom Maximum stress component: 2.767537226523532e-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 = [[2.51591776e-01 0.00000000e+00 0.00000000e+00] [7.48408224e-01 0.00000000e+00 5.00000000e-01] [7.51591776e-01 5.00000000e-01 0.00000000e+00] [2.48408224e-01 5.00000000e-01 5.00000000e-01] [5.40139654e-36 9.81915846e-01 2.50000000e-01] [0.00000000e+00 1.80841538e-02 7.50000000e-01] [5.00000000e-01 4.81915846e-01 2.50000000e-01] [5.00000000e-01 5.18084154e-01 7.50000000e-01] [7.46812746e-01 1.53736040e-01 6.95267611e-01] [2.53187254e-01 8.46263960e-01 1.95267611e-01] [2.53187254e-01 1.53736040e-01 8.04732389e-01] [7.46812746e-01 8.46263960e-01 3.04732389e-01] [2.46812746e-01 6.53736040e-01 6.95267611e-01] [7.53187254e-01 3.46263960e-01 1.95267611e-01] [7.53187254e-01 6.53736040e-01 8.04732389e-01] [2.46812746e-01 3.46263960e-01 3.04732389e-01] [2.53678382e-01 1.46181512e-01 4.35007735e-01] [7.46321618e-01 8.53818488e-01 9.35007735e-01] [7.46321618e-01 1.46181512e-01 6.49922649e-02] [2.53678382e-01 8.53818488e-01 5.64992265e-01] [7.53678382e-01 6.46181512e-01 4.35007735e-01] [2.46321618e-01 3.53818488e-01 9.35007735e-01] [2.46321618e-01 6.46181512e-01 6.49922649e-02] [7.53678382e-01 3.53818488e-01 5.64992265e-01]] cellpar = Cell([2.4097495526111614, 7.9530637656861245, 4.600383586882557]) forces = [[-1.96737184e-09 0.00000000e+00 1.45162510e-29] [ 1.96737184e-09 0.00000000e+00 0.00000000e+00] [-1.96737184e-09 0.00000000e+00 5.80650042e-29] [ 1.96737184e-09 0.00000000e+00 0.00000000e+00] [ 9.50478607e-30 2.29790543e-09 -5.55700235e-29] [-1.52076577e-29 -2.29790543e-09 -5.80650042e-29] [ 1.52076577e-29 2.29790543e-09 -2.90325021e-29] [-1.52076577e-29 -2.29790543e-09 -5.80650042e-29] [ 2.75318701e-09 2.28001246e-09 -1.17535442e-09] [-2.75318701e-09 -2.28001246e-09 -1.17535442e-09] [-2.75318701e-09 2.28001246e-09 1.17535442e-09] [ 2.75318701e-09 -2.28001246e-09 1.17535442e-09] [ 2.75318701e-09 2.28001246e-09 -1.17535442e-09] [-2.75318701e-09 -2.28001246e-09 -1.17535442e-09] [-2.75318701e-09 2.28001246e-09 1.17535442e-09] [ 2.75318701e-09 -2.28001246e-09 1.17535442e-09] [-1.29843429e-09 7.67164273e-09 8.76959276e-10] [ 1.29843429e-09 -7.67164273e-09 8.76959276e-10] [ 1.29843429e-09 7.67164273e-09 -8.76959276e-10] [-1.29843429e-09 -7.67164273e-09 -8.76959276e-10] [-1.29843429e-09 7.67164273e-09 8.76959276e-10] [ 1.29843429e-09 -7.67164273e-09 8.76959276e-10] [ 1.29843429e-09 7.67164273e-09 -8.76959276e-10] [-1.29843429e-09 -7.67164273e-09 -8.76959276e-10]] stress = [-2.76753723e-10 8.32086568e-11 1.01600959e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -27.929771824627007 =============================================== 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