element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_g3h_i Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3658', '0.41613968', '0.604288', '0.40137096', '0.80057512', '0.62764253', '0.1402553', '0.48117432'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.604288 0.395712 0.25 ] [0.40137096 0.59862904 0.25 ] [0.80057512 0.19942488 0.25 ] [0.8597447 0.48738723 0.48117432]] spacegroup = 163 cell = [[12.3658, 0, 0], [-6.1829, 10.709096938118, 0], [0, 0, 5.1459]] ========================================= Step Time Energy fmax BFGS: 0 09:09:35 -158.566854 66.115479 BFGS: 1 09:09:36 -196.739505 31.006287 BFGS: 2 09:09:36 -213.045479 28.647530 BFGS: 3 09:09:36 -226.889833 23.134683 BFGS: 4 09:09:36 -236.826210 20.316570 BFGS: 5 09:09:36 -245.358189 18.836558 BFGS: 6 09:09:36 -253.645507 17.929382 BFGS: 7 09:09:36 -260.335774 16.967022 BFGS: 8 09:09:36 -267.256420 16.780970 BFGS: 9 09:09:36 -273.057291 16.624716 BFGS: 10 09:09:36 -279.244346 16.993195 BFGS: 11 09:09:36 -284.676942 17.191850 BFGS: 12 09:09:36 -289.766423 16.863781 BFGS: 13 09:09:36 -294.896583 14.595724 BFGS: 14 09:09:37 -300.114388 11.340378 BFGS: 15 09:09:37 -302.742483 14.899579 BFGS: 16 09:09:37 -305.977205 19.096938 BFGS: 17 09:09:37 -308.927602 26.715599 BFGS: 18 09:09:37 -313.222000 18.489057 BFGS: 19 09:09:38 -317.625101 10.030392 BFGS: 20 09:09:38 -322.107237 9.454014 BFGS: 21 09:09:38 -326.859692 11.090139 BFGS: 22 09:09:38 -331.932818 12.793921 BFGS: 23 09:09:38 -337.454260 14.531156 BFGS: 24 09:09:39 -343.612982 16.375654 BFGS: 25 09:09:39 -350.703909 19.448709 BFGS: 26 09:09:39 -359.143339 22.033674 BFGS: 27 09:09:39 -368.520544 23.974363 BFGS: 28 09:09:39 -377.320878 25.108489 BFGS: 29 09:09:39 -385.453147 25.675639 BFGS: 30 09:09:40 -392.124833 25.233144 BFGS: 31 09:09:40 -394.797262 24.416595 BFGS: 32 09:09:40 -396.145108 23.949082 BFGS: 33 09:09:40 -397.207753 23.631247 BFGS: 34 09:09:40 -398.165641 23.405780 BFGS: 35 09:09:41 -399.067337 23.246764 BFGS: 36 09:09:41 -399.934768 23.141546 BFGS: 37 09:09:41 -400.779564 23.079491 BFGS: 38 09:09:41 -401.611869 23.059501 BFGS: 39 09:09:41 -402.435970 23.070153 BFGS: 40 09:09:41 -403.260273 23.127537 BFGS: 41 09:09:42 -404.079114 23.195934 BFGS: 42 09:09:42 -404.901668 23.321949 BFGS: 43 09:09:42 -405.725191 23.472664 BFGS: 44 09:09:42 -406.553250 23.684057 BFGS: 45 09:09:42 -407.380653 23.949285 BFGS: 46 09:09:42 -408.193226 24.291221 BFGS: 47 09:09:42 -408.970558 24.718974 BFGS: 48 09:09:42 -409.679288 25.266653 BFGS: 49 09:09:42 -410.301973 25.971740 BFGS: 50 09:09:43 -410.759887 26.655811 BFGS: 51 09:09:43 -411.120994 27.167961 BFGS: 52 09:09:43 -411.459276 27.650108 BFGS: 53 09:09:43 -411.791289 28.055099 BFGS: 54 09:09:43 -412.131802 28.434294 BFGS: 55 09:09:43 -412.476635 28.778720 BFGS: 56 09:09:43 -412.823539 29.101011 BFGS: 57 09:09:44 -413.167854 29.400846 BFGS: 58 09:09:44 -413.505225 29.682239 BFGS: 59 09:09:44 -413.832377 29.946016 BFGS: 60 09:09:44 -414.146206 30.194352 BFGS: 61 09:09:44 -414.444193 30.428940 BFGS: 62 09:09:44 -414.724614 30.651810 BFGS: 63 09:09:45 -414.986484 30.864917 BFGS: 64 09:09:45 -415.229596 31.070256 BFGS: 65 09:09:45 -415.454457 31.269583 BFGS: 66 09:09:45 -415.662209 31.464226 BFGS: 67 09:09:45 -415.854476 31.654740 BFGS: 68 09:09:46 -416.033177 31.840600 BFGS: 69 09:09:46 -416.200327 32.019941 BFGS: 70 09:09:46 -416.357866 32.189474 BFGS: 71 09:09:46 -416.507552 32.344611 BFGS: 72 09:09:46 -416.650933 32.479794 BFGS: 73 09:09:46 -416.789364 32.588966 BFGS: 74 09:09:46 -416.924064 32.666075 BFGS: 75 09:09:47 -417.056156 32.705540 BFGS: 76 09:09:47 -417.186872 32.702603 BFGS: 77 09:09:47 -417.316868 32.655383 BFGS: 78 09:09:47 -417.447234 32.559004 BFGS: 79 09:09:47 -417.578799 32.412122 BFGS: 80 09:09:47 -417.712339 32.214130 BFGS: 81 09:09:47 -417.848178 31.966803 BFGS: 82 09:09:47 -417.987072 31.668231 BFGS: 83 09:09:47 -418.129311 31.322558 BFGS: 84 09:09:47 -418.275085 30.928583 BFGS: 85 09:09:48 -418.424518 30.488276 BFGS: 86 09:09:48 -418.577601 30.003561 BFGS: 87 09:09:48 -418.734219 29.476580 BFGS: 88 09:09:48 -418.894130 28.909612 BFGS: 89 09:09:48 -419.057043 28.306136 BFGS: 90 09:09:49 -419.222043 27.668442 BFGS: 91 09:09:49 -419.388857 26.998959 BFGS: 92 09:09:49 -419.556804 26.300896 BFGS: 93 09:09:49 -419.723999 25.579968 BFGS: 94 09:09:50 -419.890026 24.831641 BFGS: 95 09:09:50 -420.052005 24.078110 BFGS: 96 09:09:50 -420.209644 23.312675 BFGS: 97 09:09:50 -420.359878 22.545188 BFGS: 98 09:09:50 -420.501864 21.776930 BFGS: 99 09:09:50 -420.633635 21.014075 BFGS: 100 09:09:51 -420.754153 20.262705 BFGS: 101 09:09:51 -420.859653 19.535431 BFGS: 102 09:09:51 -420.951192 18.830191 BFGS: 103 09:09:51 -421.028506 18.151423 BFGS: 104 09:09:51 -421.092121 17.502645 BFGS: 105 09:09:51 -421.142939 16.887738 BFGS: 106 09:09:51 -421.182941 16.305166 BFGS: 107 09:09:51 -421.214158 15.754386 BFGS: 108 09:09:51 -421.238714 15.233444 BFGS: 109 09:09:51 -421.258565 14.739309 BFGS: 110 09:09:51 -421.275339 14.268135 BFGS: 111 09:09:52 -421.290281 13.815783 BFGS: 112 09:09:52 -421.304297 13.378312 BFGS: 113 09:09:52 -421.318043 12.952358 BFGS: 114 09:09:52 -421.332021 12.535256 BFGS: 115 09:09:52 -421.347146 12.124565 BFGS: 116 09:09:52 -421.364006 11.720269 BFGS: 117 09:09:52 -421.382951 11.316039 BFGS: 118 09:09:52 -421.404408 10.913419 BFGS: 119 09:09:52 -421.428758 10.511303 BFGS: 120 09:09:52 -421.456189 10.103667 BFGS: 121 09:09:52 -421.487324 9.700829 BFGS: 122 09:09:52 -421.522292 9.297124 BFGS: 123 09:09:53 -421.561398 8.891807 BFGS: 124 09:09:53 -421.604720 8.484892 BFGS: 125 09:09:53 -421.652539 8.075877 BFGS: 126 09:09:53 -421.705102 7.664513 BFGS: 127 09:09:53 -421.762653 7.250476 BFGS: 128 09:09:53 -421.825608 6.833393 BFGS: 129 09:09:53 -421.894443 6.413016 BFGS: 130 09:09:53 -421.969017 5.988867 BFGS: 131 09:09:54 -422.049306 5.560943 BFGS: 132 09:09:54 -422.135426 5.128845 BFGS: 133 09:09:54 -422.227834 4.692101 BFGS: 134 09:09:54 -422.327221 4.250574 BFGS: 135 09:09:54 -422.432739 3.803669 BFGS: 136 09:09:54 -422.544332 3.350595 BFGS: 137 09:09:54 -422.662274 2.890943 BFGS: 138 09:09:54 -422.786570 2.423741 BFGS: 139 09:09:54 -422.916946 1.950011 BFGS: 140 09:09:54 -423.053354 1.467933 BFGS: 141 09:09:54 -423.195676 1.208955 BFGS: 142 09:09:55 -423.343742 1.278362 BFGS: 143 09:09:55 -423.498104 1.348560 BFGS: 144 09:09:55 -423.658026 1.419261 BFGS: 145 09:09:55 -423.823294 1.490793 BFGS: 146 09:09:55 -423.993713 1.628751 BFGS: 147 09:09:55 -424.169098 2.183804 BFGS: 148 09:09:56 -424.349239 2.751409 BFGS: 149 09:09:56 -424.533910 3.332124 BFGS: 150 09:09:56 -424.722870 3.926513 BFGS: 151 09:09:56 -424.915858 4.535136 BFGS: 152 09:09:57 -425.112602 5.158557 BFGS: 153 09:09:57 -425.312896 5.797235 BFGS: 154 09:09:57 -425.516320 6.451803 BFGS: 155 09:09:57 -425.722509 7.123028 BFGS: 156 09:09:58 -425.931456 7.809428 BFGS: 157 09:09:58 -426.142930 8.514838 BFGS: 158 09:09:58 -426.356008 9.238738 BFGS: 159 09:09:58 -426.570224 9.981840 BFGS: 160 09:09:59 -426.785505 10.744804 BFGS: 161 09:09:59 -427.001261 11.527688 BFGS: 162 09:09:59 -427.217099 12.331890 BFGS: 163 09:09:59 -427.433310 13.157514 BFGS: 164 09:09:59 -427.647983 14.006248 BFGS: 165 09:10:00 -427.860698 14.878496 BFGS: 166 09:10:00 -428.070938 15.774551 BFGS: 167 09:10:00 -428.277959 16.695540 BFGS: 168 09:10:00 -428.481152 17.642142 BFGS: 169 09:10:00 -428.679938 18.615062 BFGS: 170 09:10:00 -428.873935 19.614598 BFGS: 171 09:10:01 -429.062173 20.642238 BFGS: 172 09:10:01 -429.244016 21.698647 BFGS: 173 09:10:01 -429.418824 22.784668 BFGS: 174 09:10:01 -429.585989 23.901170 BFGS: 175 09:10:01 -429.744946 25.049055 BFGS: 176 09:10:01 -429.895198 26.229245 BFGS: 177 09:10:02 -430.036350 27.442677 BFGS: 178 09:10:02 -430.168133 28.690288 BFGS: 179 09:10:02 -430.290571 29.973020 BFGS: 180 09:10:02 -430.404192 31.283097 BFGS: 181 09:10:02 -430.508689 32.639965 BFGS: 182 09:10:03 -430.604640 34.035003 BFGS: 183 09:10:03 -430.693013 35.469223 BFGS: 184 09:10:03 -430.774876 36.943615 BFGS: 185 09:10:03 -430.850979 38.459969 BFGS: 186 09:10:03 -430.922595 40.020482 BFGS: 187 09:10:03 -430.990915 41.626008 BFGS: 188 09:10:04 -431.056962 43.277048 BFGS: 189 09:10:04 -431.121861 44.976926 BFGS: 190 09:10:04 -431.185769 46.711470 BFGS: 191 09:10:04 -431.247204 48.476011 BFGS: 192 09:10:05 -431.298562 49.594478 BFGS: 193 09:10:05 -431.336464 49.734641 BFGS: 194 09:10:05 -431.365440 49.057087 BFGS: 195 09:10:05 -431.384786 48.025114 BFGS: 196 09:10:06 -431.395442 47.188365 BFGS: 197 09:10:06 -431.400801 46.639778 BFGS: 198 09:10:06 -431.403391 46.448712 BFGS: 199 09:10:06 -431.405288 46.492900 BFGS: 200 09:10:07 -431.406490 46.727071 BFGS: 201 09:10:07 -431.407367 47.041588 BFGS: 202 09:10:07 -431.407812 47.355247 BFGS: 203 09:10:07 -431.407973 47.401597 BFGS: 204 09:10:08 -431.408624 47.548253 BFGS: 205 09:10:08 -431.409227 47.616776 BFGS: 206 09:10:08 -431.411516 47.764214 BFGS: 207 09:10:08 -431.416722 47.964985 BFGS: 208 09:10:08 -431.430707 48.281305 BFGS: 209 09:10:09 -431.466021 48.872600 BFGS: 210 09:10:09 -431.549204 49.539501 BFGS: 211 09:10:09 -431.690402 50.085688 BFGS: 212 09:10:09 -431.888082 50.493768 BFGS: 213 09:10:10 -432.135985 50.791617 BFGS: 214 09:10:10 -432.413615 51.063935 BFGS: 215 09:10:10 -432.733702 51.211755 BFGS: 216 09:10:10 -433.082551 51.296264 BFGS: 217 09:10:10 -433.455622 51.329371 BFGS: 218 09:10:10 -433.849827 51.327582 BFGS: 219 09:10:11 -434.258716 51.298799 BFGS: 220 09:10:11 -434.676132 51.270821 BFGS: 221 09:10:11 -435.118679 51.165883 BFGS: 222 09:10:11 -435.574553 51.035683 BFGS: 223 09:10:11 -436.042932 50.881478 BFGS: 224 09:10:12 -436.522572 50.706633 BFGS: 225 09:10:12 -437.012557 50.513285 BFGS: 226 09:10:12 -437.512085 50.303286 BFGS: 227 09:10:12 -438.020444 50.078252 BFGS: 228 09:10:12 -438.536992 49.839633 BFGS: 229 09:10:13 -439.061143 49.588746 BFGS: 230 09:10:13 -439.592843 49.326797 BFGS: 231 09:10:13 -440.102174 49.170777 BFGS: 232 09:10:13 -440.626684 48.968405 BFGS: 233 09:10:14 -441.165193 48.727716 BFGS: 234 09:10:14 -441.718936 48.440702 BFGS: 235 09:10:14 -442.278453 48.144436 BFGS: 236 09:10:14 -442.843981 47.856245 BFGS: 237 09:10:14 -443.389826 47.635854 BFGS: 238 09:10:14 -443.962892 47.324921 BFGS: 239 09:10:15 -444.537876 47.016573 BFGS: 240 09:10:15 -445.118966 46.697749 BFGS: 241 09:10:15 -445.691148 46.418234 BFGS: 242 09:10:16 -446.278777 46.093419 BFGS: 243 09:10:16 -446.866628 45.775836 BFGS: 244 09:10:16 -447.459146 45.450730 BFGS: 245 09:10:16 -448.053145 45.128879 BFGS: 246 09:10:17 -448.643627 44.827736 BFGS: 247 09:10:17 -449.234822 44.540027 BFGS: 248 09:10:17 -449.826092 44.251817 BFGS: 249 09:10:17 -450.427424 43.935428 BFGS: 250 09:10:18 -451.029530 43.622975 BFGS: 251 09:10:18 -451.632517 43.315989 BFGS: 252 09:10:18 -452.223628 43.057455 BFGS: 253 09:10:18 -452.827710 42.754293 BFGS: 254 09:10:19 -453.420052 42.504057 BFGS: 255 09:10:19 -454.022839 42.227576 BFGS: 256 09:10:19 -454.604724 42.024858 BFGS: 257 09:10:20 -455.217078 41.733224 BFGS: 258 09:10:20 -455.823438 41.460366 BFGS: 259 09:10:20 -456.414054 41.258668 BFGS: 260 09:10:20 -457.007168 41.054024 BFGS: 261 09:10:20 -457.622879 40.796672 BFGS: 262 09:10:21 -458.220090 40.594755 BFGS: 263 09:10:21 -458.813371 40.418986 BFGS: 264 09:10:21 -459.415481 40.222515 BFGS: 265 09:10:21 -460.017125 40.038123 BFGS: 266 09:10:21 -460.634170 39.814361 BFGS: 267 09:10:21 -461.250369 39.603408 BFGS: 268 09:10:22 -461.862812 39.411953 BFGS: 269 09:10:22 -462.484844 39.203647 BFGS: 270 09:10:22 -463.092742 39.049424 BFGS: 271 09:10:22 -463.705477 38.893011 BFGS: 272 09:10:22 -464.314544 38.754706 BFGS: 273 09:10:22 -464.944891 38.569897 BFGS: 274 09:10:22 -465.564534 38.424301 BFGS: 275 09:10:22 -466.174660 38.322954 BFGS: 276 09:10:23 -466.797878 38.192980 BFGS: 277 09:10:23 -467.429380 38.053804 BFGS: 278 09:10:23 -468.059728 37.931037 BFGS: 279 09:10:23 -468.687672 37.823785 BFGS: 280 09:10:23 -469.330709 37.687407 BFGS: 281 09:10:23 -469.974871 37.557720 BFGS: 282 09:10:23 -470.629801 37.411415 BFGS: 283 09:10:24 -471.285838 37.271835 BFGS: 284 09:10:24 -471.950034 37.123439 BFGS: 285 09:10:24 -472.614562 36.984292 BFGS: 286 09:10:24 -473.290164 36.830539 BFGS: 287 09:10:24 -473.968267 36.683694 BFGS: 288 09:10:25 -474.686797 36.457227 BFGS: 289 09:10:25 -475.366284 36.338987 BFGS: 290 09:10:25 -476.050512 36.219163 BFGS: 291 09:10:25 -476.729888 36.118439 BFGS: 292 09:10:25 -477.412027 36.013375 BFGS: 293 09:10:25 -478.095778 35.903238 BFGS: 294 09:10:25 -478.781906 35.775351 BFGS: 295 09:10:25 -479.485999 35.566670 BFGS: 296 09:10:25 -481.050380 33.661220 BFGS: 297 09:10:25 -482.235329 32.551649 BFGS: 298 09:10:26 -483.652230 30.957383 BFGS: 299 09:10:26 -486.170668 27.339806 BFGS: 300 09:10:26 -488.308138 24.453732 BFGS: 301 09:10:26 -490.215902 22.005334 BFGS: 302 09:10:26 -491.902990 19.964672 BFGS: 303 09:10:26 -493.453506 18.183237 BFGS: 304 09:10:27 -494.946160 16.535167 BFGS: 305 09:10:27 -496.282815 15.225606 BFGS: 306 09:10:27 -497.587907 15.868178 BFGS: 307 09:10:27 -498.798698 16.571969 BFGS: 308 09:10:27 -500.031623 17.118152 BFGS: 309 09:10:27 -501.122700 17.874853 BFGS: 310 09:10:28 -502.392455 18.113364 BFGS: 311 09:10:28 -503.422658 18.855380 BFGS: 312 09:10:28 -504.662202 18.964495 BFGS: 313 09:10:28 -505.694354 19.561825 BFGS: 314 09:10:29 -506.864419 19.677172 BFGS: 315 09:10:29 -507.871690 20.191558 BFGS: 316 09:10:29 -509.843215 18.353873 BFGS: 317 09:10:29 -511.147497 18.163989 BFGS: 318 09:10:30 -512.504906 17.814323 BFGS: 319 09:10:30 -513.885942 17.519395 BFGS: 320 09:10:30 -515.353584 17.243897 BFGS: 321 09:10:30 -516.917434 16.977779 BFGS: 322 09:10:30 -518.538946 16.755187 BFGS: 323 09:10:30 -520.212150 16.556558 BFGS: 324 09:10:31 -521.927788 16.381605 BFGS: 325 09:10:31 -523.676540 16.224490 BFGS: 326 09:10:31 -525.456807 16.076566 BFGS: 327 09:10:31 -527.266869 15.933488 BFGS: 328 09:10:32 -529.111690 15.785380 BFGS: 329 09:10:32 -530.985635 15.638480 BFGS: 330 09:10:32 -532.890227 15.487615 BFGS: 331 09:10:32 -534.817604 15.341740 BFGS: 332 09:10:32 -536.766977 15.199275 BFGS: 333 09:10:33 -538.741918 15.053202 BFGS: 334 09:10:33 -540.738392 14.908649 BFGS: 335 09:10:33 -542.757477 14.763761 BFGS: 336 09:10:33 -544.800806 14.614353 BFGS: 337 09:10:34 -546.866927 14.456441 BFGS: 338 09:10:34 -548.951966 14.302784 BFGS: 339 09:10:34 -551.055139 14.150733 BFGS: 340 09:10:34 -553.178195 13.992151 BFGS: 341 09:10:34 -555.313583 13.835361 BFGS: 342 09:10:35 -557.460390 13.680625 BFGS: 343 09:10:35 -559.623018 13.519309 BFGS: 344 09:10:35 -561.791216 13.362568 BFGS: 345 09:10:35 -563.963091 13.213098 BFGS: 346 09:10:36 -566.138267 13.062942 BFGS: 347 09:10:36 -568.317226 12.907167 BFGS: 348 09:10:36 -570.489801 12.796984 BFGS: 349 09:10:36 -572.652543 12.845290 BFGS: 350 09:10:36 -574.804346 12.864247 BFGS: 351 09:10:36 -576.936837 12.870030 BFGS: 352 09:10:37 -579.053110 12.849984 BFGS: 353 09:10:37 -581.158044 12.824843 BFGS: 354 09:10:37 -583.248672 12.758863 BFGS: 355 09:10:37 -585.325279 12.668248 BFGS: 356 09:10:37 -587.384370 12.552637 BFGS: 357 09:10:37 -589.422489 12.411104 BFGS: 358 09:10:37 -591.435967 12.242536 BFGS: 359 09:10:37 -593.420894 12.045746 BFGS: 360 09:10:38 -595.373137 11.819511 BFGS: 361 09:10:38 -597.288769 11.572628 BFGS: 362 09:10:38 -599.162604 11.305973 BFGS: 363 09:10:38 -600.990378 10.987477 BFGS: 364 09:10:38 -602.770281 10.634153 BFGS: 365 09:10:38 -604.494226 10.246764 BFGS: 366 09:10:38 -606.160016 9.841228 BFGS: 367 09:10:38 -607.759937 9.382300 BFGS: 368 09:10:38 -609.290762 8.883598 BFGS: 369 09:10:38 -610.747752 8.347220 BFGS: 370 09:10:39 -612.124953 7.775099 BFGS: 371 09:10:39 -613.417416 7.179138 BFGS: 372 09:10:39 -614.620395 6.521700 BFGS: 373 09:10:39 -615.730003 5.828041 BFGS: 374 09:10:39 -616.740725 5.099604 BFGS: 375 09:10:39 -617.647623 4.330046 BFGS: 376 09:10:40 -618.446112 3.940719 BFGS: 377 09:10:40 -619.132128 3.619975 BFGS: 378 09:10:40 -619.700456 3.260108 BFGS: 379 09:10:40 -620.146277 2.854731 BFGS: 380 09:10:40 -620.463462 2.389559 BFGS: 381 09:10:40 -620.646192 1.824844 BFGS: 382 09:10:40 -620.694542 1.368195 BFGS: 383 09:10:40 -620.714203 1.100315 BFGS: 384 09:10:40 -620.739929 0.629790 BFGS: 385 09:10:40 -620.746600 0.578518 BFGS: 386 09:10:41 -620.750653 0.617276 BFGS: 387 09:10:41 -620.752808 0.694851 BFGS: 388 09:10:41 -620.754133 0.739092 BFGS: 389 09:10:41 -620.754998 0.733035 BFGS: 390 09:10:41 -620.755802 0.700511 BFGS: 391 09:10:41 -620.756449 0.659207 BFGS: 392 09:10:41 -620.756985 0.620298 BFGS: 393 09:10:41 -620.757282 0.621525 BFGS: 394 09:10:41 -620.757523 0.624232 BFGS: 395 09:10:42 -620.757837 0.627168 BFGS: 396 09:10:42 -620.758491 0.629626 BFGS: 397 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-666.046162 14.544562 BFGS: 545 09:11:14 -667.932696 13.815331 BFGS: 546 09:11:14 -669.666343 13.036484 BFGS: 547 09:11:14 -671.248799 12.210666 BFGS: 548 09:11:14 -672.706056 11.349317 BFGS: 549 09:11:14 -674.026682 10.413088 BFGS: 550 09:11:15 -675.250095 9.491425 BFGS: 551 09:11:15 -676.334681 8.440382 BFGS: 552 09:11:15 -677.362380 7.494134 BFGS: 553 09:11:16 -678.235539 6.279914 BFGS: 554 09:11:16 -679.088419 5.277937 BFGS: 555 09:11:16 -679.842989 4.068445 BFGS: 556 09:11:16 -680.593889 2.925585 BFGS: 557 09:11:17 -681.378824 2.359979 BFGS: 558 09:11:17 -682.267167 3.016686 BFGS: 559 09:11:17 -683.877791 4.525688 BFGS: 560 09:11:17 -685.977102 6.095348 BFGS: 561 09:11:18 -688.632449 7.626643 BFGS: 562 09:11:18 -691.812477 8.917223 BFGS: 563 09:11:18 -695.459957 9.885613 BFGS: 564 09:11:18 -699.499905 10.451923 BFGS: 565 09:11:19 -703.864488 10.570330 BFGS: 566 09:11:19 -708.517060 10.200576 BFGS: 567 09:11:19 -712.955068 9.118445 BFGS: 568 09:11:19 -716.897134 7.458152 BFGS: 569 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09:11:26 -736.785769 1.128246 BFGS: 620 09:11:27 -736.896086 1.137863 BFGS: 621 09:11:27 -737.005123 1.139941 BFGS: 622 09:11:27 -737.112453 1.135897 BFGS: 623 09:11:27 -737.217481 1.116226 BFGS: 624 09:11:27 -737.319465 1.083959 BFGS: 625 09:11:28 -737.417787 1.036726 BFGS: 626 09:11:28 -737.511053 0.978282 BFGS: 627 09:11:28 -737.599089 0.908342 BFGS: 628 09:11:28 -737.679993 0.820630 BFGS: 629 09:11:28 -737.752480 0.720792 BFGS: 630 09:11:29 -737.814869 0.613972 BFGS: 631 09:11:29 -737.865786 0.609421 BFGS: 632 09:11:29 -737.904147 0.693681 BFGS: 633 09:11:29 -737.930240 0.778426 BFGS: 634 09:11:29 -737.944691 0.825569 BFGS: 635 09:11:30 -737.949726 0.959004 BFGS: 636 09:11:30 -737.950182 0.903220 BFGS: 637 09:11:30 -737.950604 0.938506 BFGS: 638 09:11:30 -737.950678 0.951355 BFGS: 639 09:11:30 -737.950751 0.965905 BFGS: 640 09:11:31 -737.950815 0.972737 BFGS: 641 09:11:31 -737.951030 0.987074 BFGS: 642 09:11:31 -737.951545 1.005853 BFGS: 643 09:11:31 -737.952940 1.034000 BFGS: 644 09:11:31 -737.956476 1.067563 BFGS: 645 09:11:32 -737.965833 1.083711 BFGS: 646 09:11:32 -737.982948 1.072640 BFGS: 647 09:11:32 -738.002049 1.037075 BFGS: 648 09:11:32 -738.024684 1.119892 BFGS: 649 09:11:32 -738.158538 1.198509 BFGS: 650 09:11:33 -738.345454 1.696899 BFGS: 651 09:11:33 -738.710446 2.118548 BFGS: 652 09:11:33 -739.302850 2.501588 BFGS: 653 09:11:33 -740.081245 2.848793 BFGS: 654 09:11:34 -740.856574 2.703220 BFGS: 655 09:11:34 -741.231655 2.636554 BFGS: 656 09:11:34 -741.354318 2.148728 BFGS: 657 09:11:34 -741.506837 1.972507 BFGS: 658 09:11:34 -741.615854 2.077275 BFGS: 659 09:11:35 -741.788055 2.040701 BFGS: 660 09:11:35 -741.925817 1.427191 BFGS: 661 09:11:35 -741.980438 0.697212 BFGS: 662 09:11:35 -741.998340 0.578131 BFGS: 663 09:11:35 -742.004265 0.480854 BFGS: 664 09:11:36 -742.010150 0.340692 BFGS: 665 09:11:36 -742.017819 0.352614 BFGS: 666 09:11:36 -742.026551 0.313596 BFGS: 667 09:11:36 -742.031536 0.140332 BFGS: 668 09:11:37 -742.032381 0.030646 BFGS: 669 09:11:37 -742.032454 0.002459 BFGS: 670 09:11:37 -742.032456 0.000783 BFGS: 671 09:11:37 -742.032456 0.000117 BFGS: 672 09:11:38 -742.032456 0.000026 BFGS: 673 09:11:38 -742.032456 0.000002 BFGS: 674 09:11:38 -742.032456 0.000000 BFGS: 675 09:11:38 -742.032456 0.000000 BFGS: 676 09:11:38 -742.032456 0.000000 Minimization converged after 676 steps. Maximum force component: 1.392747201815278e-08 eV/Angstrom Maximum stress component: 7.455354346183317e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 6.55988603e-51] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.43647210e-01 4.56352790e-01 2.50000000e-01] [5.43647210e-01 8.72944199e-02 2.50000000e-01] [9.12705580e-01 4.56352790e-01 2.50000000e-01] [4.56352790e-01 5.43647210e-01 7.50000000e-01] [4.56352790e-01 9.12705580e-01 7.50000000e-01] [8.72944199e-02 5.43647210e-01 7.50000000e-01] [4.33373010e-01 5.66626990e-01 2.50000000e-01] [4.33373010e-01 8.66746021e-01 2.50000000e-01] [1.33253979e-01 5.66626990e-01 2.50000000e-01] [5.66626990e-01 4.33373010e-01 7.50000000e-01] [5.66626990e-01 1.33253979e-01 7.50000000e-01] [8.66746021e-01 4.33373010e-01 7.50000000e-01] [7.34045325e-01 2.65954675e-01 2.50000000e-01] [7.34045325e-01 4.68090650e-01 2.50000000e-01] [5.31909350e-01 2.65954675e-01 2.50000000e-01] [2.65954675e-01 7.34045325e-01 7.50000000e-01] [2.65954675e-01 5.31909350e-01 7.50000000e-01] [4.68090650e-01 7.34045325e-01 7.50000000e-01] [9.99872881e-01 7.30207992e-01 6.31247978e-01] [2.69792008e-01 2.69664889e-01 6.31247978e-01] [7.30335111e-01 1.27118509e-04 6.31247978e-01] [2.69792008e-01 1.27118509e-04 8.68752022e-01] [7.30335111e-01 7.30207992e-01 8.68752022e-01] [9.99872881e-01 2.69664889e-01 8.68752022e-01] [1.27118509e-04 2.69792008e-01 3.68752022e-01] [7.30207992e-01 7.30335111e-01 3.68752022e-01] [2.69664889e-01 9.99872881e-01 3.68752022e-01] [7.30207992e-01 9.99872881e-01 1.31247978e-01] [2.69664889e-01 2.69792008e-01 1.31247978e-01] [1.27118509e-04 7.30335111e-01 1.31247978e-01]] cellpar = Cell([[6.759616196242053, 2.086194481093374e-16, 2.9668069644330343e-35], [-3.3798080981210266, 5.853999345778416, 1.0007220393979193e-34], [-4.835119129776293e-36, 7.59095049137044e-35, 4.481847957638143]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.92578577e-09 -5.15330482e-09 7.54251656e-29] [-9.87887053e-25 1.03066096e-08 -1.79724027e-28] [-8.92578577e-09 -5.15330482e-09 3.77125828e-29] [-8.92578577e-09 5.15330482e-09 7.54251656e-29] [ 9.87887053e-25 -1.03066096e-08 2.82844371e-29] [ 8.92578577e-09 5.15330482e-09 -3.77125828e-29] [-1.20615446e-08 6.96373601e-09 8.37505740e-44] [-7.30755278e-25 -1.39274720e-08 2.35703642e-30] [ 1.20615446e-08 6.96373601e-09 2.35703642e-30] [ 1.20615446e-08 -6.96373601e-09 1.17851821e-30] [ 7.30755278e-25 1.39274720e-08 -2.35703642e-30] [-1.20615446e-08 -6.96373601e-09 1.47314777e-31] [-3.04069210e-09 1.75554441e-09 7.07110927e-30] [ 3.53299751e-26 -3.51108881e-09 4.71407285e-30] [ 3.04069210e-09 1.75554441e-09 -4.71407285e-30] [ 3.04069210e-09 -1.75554441e-09 -1.06066639e-29] [-3.53299751e-26 3.51108881e-09 -4.71407285e-30] [-3.04069210e-09 -1.75554441e-09 -4.71407285e-30] [-8.87431464e-09 9.09879703e-09 -3.27879550e-09] [-3.44263206e-09 -1.22347804e-08 -3.27879550e-09] [ 1.23169467e-08 3.13598340e-09 -3.27879550e-09] [-1.23169467e-08 3.13598340e-09 3.27879550e-09] [ 8.87431464e-09 9.09879703e-09 3.27879550e-09] [ 3.44263206e-09 -1.22347804e-08 3.27879550e-09] [ 8.87431464e-09 -9.09879703e-09 3.27879550e-09] [ 3.44263206e-09 1.22347804e-08 3.27879550e-09] [-1.23169467e-08 -3.13598340e-09 3.27879550e-09] [ 1.23169467e-08 -3.13598340e-09 -3.27879550e-09] [-8.87431464e-09 -9.09879703e-09 -3.27879550e-09] [-3.44263206e-09 1.22347804e-08 -3.27879550e-09]] stress = [-7.45535435e-10 -7.45535435e-10 9.41895148e-11 -1.92429042e-30 -4.22708508e-47 2.26633058e-25] energy per atom = -20.612012659931306 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0