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 17:33:18 -158.566854 66.115479 BFGS: 1 17:33:18 -196.739505 31.006287 BFGS: 2 17:33:19 -213.045479 28.647530 BFGS: 3 17:33:19 -226.889833 23.134683 BFGS: 4 17:33:20 -236.826210 20.316570 BFGS: 5 17:33:21 -245.358189 18.836558 BFGS: 6 17:33:21 -253.645507 17.929382 BFGS: 7 17:33:22 -260.335774 16.967022 BFGS: 8 17:33:22 -267.256420 16.780970 BFGS: 9 17:33:23 -273.057291 16.624716 BFGS: 10 17:33:23 -279.244346 16.993195 BFGS: 11 17:33:24 -284.676942 17.191850 BFGS: 12 17:33:24 -289.766423 16.863781 BFGS: 13 17:33:25 -294.896583 14.595724 BFGS: 14 17:33:26 -300.114388 11.340378 BFGS: 15 17:33:26 -302.742483 14.899579 BFGS: 16 17:33:27 -305.977205 19.096938 BFGS: 17 17:33:27 -308.927602 26.715599 BFGS: 18 17:33:27 -313.222000 18.489057 BFGS: 19 17:33:28 -317.625101 10.030392 BFGS: 20 17:33:28 -322.107237 9.454014 BFGS: 21 17:33:28 -326.859692 11.090139 BFGS: 22 17:33:29 -331.932818 12.793921 BFGS: 23 17:33:29 -337.454260 14.531156 BFGS: 24 17:33:30 -343.612982 16.375654 BFGS: 25 17:33:30 -350.703909 19.448709 BFGS: 26 17:33:31 -359.143339 22.033674 BFGS: 27 17:33:31 -368.520544 23.974363 BFGS: 28 17:33:32 -377.320878 25.108489 BFGS: 29 17:33:32 -385.453147 25.675639 BFGS: 30 17:33:33 -392.124833 25.233144 BFGS: 31 17:33:33 -394.797262 24.416595 BFGS: 32 17:33:34 -396.145108 23.949082 BFGS: 33 17:33:34 -397.207753 23.631247 BFGS: 34 17:33:34 -398.165641 23.405780 BFGS: 35 17:33:35 -399.067337 23.246764 BFGS: 36 17:33:35 -399.934768 23.141546 BFGS: 37 17:33:36 -400.779564 23.079491 BFGS: 38 17:33:36 -401.611869 23.059501 BFGS: 39 17:33:37 -402.435970 23.070153 BFGS: 40 17:33:37 -403.260273 23.127537 BFGS: 41 17:33:38 -404.079114 23.195934 BFGS: 42 17:33:38 -404.901668 23.321949 BFGS: 43 17:33:38 -405.725191 23.472664 BFGS: 44 17:33:39 -406.553250 23.684057 BFGS: 45 17:33:39 -407.380653 23.949285 BFGS: 46 17:33:39 -408.193226 24.291221 BFGS: 47 17:33:40 -408.970558 24.718974 BFGS: 48 17:33:40 -409.679288 25.266653 BFGS: 49 17:33:41 -410.301973 25.971740 BFGS: 50 17:33:41 -410.759887 26.655811 BFGS: 51 17:33:41 -411.120994 27.167961 BFGS: 52 17:33:42 -411.459276 27.650108 BFGS: 53 17:33:42 -411.791289 28.055099 BFGS: 54 17:33:42 -412.131802 28.434294 BFGS: 55 17:33:43 -412.476635 28.778720 BFGS: 56 17:33:43 -412.823539 29.101011 BFGS: 57 17:33:43 -413.167854 29.400846 BFGS: 58 17:33:44 -413.505225 29.682239 BFGS: 59 17:33:44 -413.832377 29.946016 BFGS: 60 17:33:44 -414.146206 30.194352 BFGS: 61 17:33:45 -414.444193 30.428940 BFGS: 62 17:33:45 -414.724614 30.651810 BFGS: 63 17:33:45 -414.986484 30.864917 BFGS: 64 17:33:46 -415.229596 31.070256 BFGS: 65 17:33:46 -415.454457 31.269583 BFGS: 66 17:33:46 -415.662209 31.464226 BFGS: 67 17:33:47 -415.854476 31.654740 BFGS: 68 17:33:47 -416.033177 31.840600 BFGS: 69 17:33:47 -416.200327 32.019941 BFGS: 70 17:33:48 -416.357866 32.189474 BFGS: 71 17:33:48 -416.507552 32.344611 BFGS: 72 17:33:49 -416.650933 32.479794 BFGS: 73 17:33:49 -416.789364 32.588966 BFGS: 74 17:33:49 -416.924064 32.666075 BFGS: 75 17:33:50 -417.056156 32.705540 BFGS: 76 17:33:50 -417.186872 32.702603 BFGS: 77 17:33:50 -417.316868 32.655383 BFGS: 78 17:33:51 -417.447234 32.559004 BFGS: 79 17:33:51 -417.578799 32.412122 BFGS: 80 17:33:51 -417.712339 32.214130 BFGS: 81 17:33:52 -417.848178 31.966803 BFGS: 82 17:33:52 -417.987072 31.668231 BFGS: 83 17:33:52 -418.129311 31.322558 BFGS: 84 17:33:52 -418.275085 30.928583 BFGS: 85 17:33:53 -418.424518 30.488276 BFGS: 86 17:33:53 -418.577601 30.003561 BFGS: 87 17:33:54 -418.734219 29.476580 BFGS: 88 17:33:55 -418.894130 28.909612 BFGS: 89 17:33:55 -419.057043 28.306136 BFGS: 90 17:33:56 -419.222043 27.668442 BFGS: 91 17:33:56 -419.388857 26.998959 BFGS: 92 17:33:57 -419.556804 26.300896 BFGS: 93 17:33:57 -419.723999 25.579968 BFGS: 94 17:33:57 -419.890026 24.831641 BFGS: 95 17:33:57 -420.052005 24.078110 BFGS: 96 17:33:57 -420.209644 23.312675 BFGS: 97 17:33:57 -420.359878 22.545188 BFGS: 98 17:33:57 -420.501864 21.776930 BFGS: 99 17:33:58 -420.633635 21.014075 BFGS: 100 17:33:59 -420.754153 20.262705 BFGS: 101 17:33:59 -420.859653 19.535431 BFGS: 102 17:34:00 -420.951192 18.830191 BFGS: 103 17:34:01 -421.028506 18.151423 BFGS: 104 17:34:02 -421.092121 17.502645 BFGS: 105 17:34:03 -421.142939 16.887738 BFGS: 106 17:34:04 -421.182941 16.305166 BFGS: 107 17:34:04 -421.214158 15.754386 BFGS: 108 17:34:04 -421.238714 15.233444 BFGS: 109 17:34:04 -421.258565 14.739309 BFGS: 110 17:34:04 -421.275339 14.268135 BFGS: 111 17:34:05 -421.290281 13.815783 BFGS: 112 17:34:05 -421.304297 13.378312 BFGS: 113 17:34:05 -421.318043 12.952358 BFGS: 114 17:34:06 -421.332021 12.535256 BFGS: 115 17:34:07 -421.347146 12.124565 BFGS: 116 17:34:07 -421.364006 11.720269 BFGS: 117 17:34:07 -421.382951 11.316039 BFGS: 118 17:34:08 -421.404408 10.913419 BFGS: 119 17:34:08 -421.428758 10.511303 BFGS: 120 17:34:08 -421.456189 10.103667 BFGS: 121 17:34:09 -421.487324 9.700829 BFGS: 122 17:34:09 -421.522292 9.297124 BFGS: 123 17:34:10 -421.561398 8.891807 BFGS: 124 17:34:10 -421.604720 8.484892 BFGS: 125 17:34:11 -421.652539 8.075877 BFGS: 126 17:34:11 -421.705102 7.664513 BFGS: 127 17:34:12 -421.762653 7.250476 BFGS: 128 17:34:12 -421.825608 6.833393 BFGS: 129 17:34:12 -421.894443 6.413016 BFGS: 130 17:34:13 -421.969017 5.988867 BFGS: 131 17:34:13 -422.049306 5.560943 BFGS: 132 17:34:14 -422.135426 5.128845 BFGS: 133 17:34:14 -422.227834 4.692101 BFGS: 134 17:34:15 -422.327221 4.250574 BFGS: 135 17:34:15 -422.432739 3.803669 BFGS: 136 17:34:15 -422.544332 3.350595 BFGS: 137 17:34:15 -422.662274 2.890943 BFGS: 138 17:34:16 -422.786570 2.423741 BFGS: 139 17:34:16 -422.916946 1.950011 BFGS: 140 17:34:16 -423.053354 1.467933 BFGS: 141 17:34:17 -423.195676 1.208955 BFGS: 142 17:34:17 -423.343742 1.278362 BFGS: 143 17:34:17 -423.498104 1.348560 BFGS: 144 17:34:18 -423.658026 1.419261 BFGS: 145 17:34:18 -423.823294 1.490793 BFGS: 146 17:34:19 -423.993713 1.628751 BFGS: 147 17:34:19 -424.169098 2.183804 BFGS: 148 17:34:20 -424.349239 2.751409 BFGS: 149 17:34:20 -424.533910 3.332124 BFGS: 150 17:34:21 -424.722870 3.926513 BFGS: 151 17:34:21 -424.915858 4.535136 BFGS: 152 17:34:21 -425.112602 5.158557 BFGS: 153 17:34:22 -425.312896 5.797235 BFGS: 154 17:34:22 -425.516320 6.451803 BFGS: 155 17:34:23 -425.722509 7.123028 BFGS: 156 17:34:23 -425.931456 7.809428 BFGS: 157 17:34:24 -426.142930 8.514838 BFGS: 158 17:34:24 -426.356008 9.238738 BFGS: 159 17:34:25 -426.570224 9.981841 BFGS: 160 17:34:25 -426.785505 10.744804 BFGS: 161 17:34:26 -427.001261 11.527688 BFGS: 162 17:34:26 -427.217099 12.331890 BFGS: 163 17:34:26 -427.433310 13.157514 BFGS: 164 17:34:27 -427.647983 14.006248 BFGS: 165 17:34:27 -427.860698 14.878496 BFGS: 166 17:34:28 -428.070938 15.774551 BFGS: 167 17:34:28 -428.277959 16.695540 BFGS: 168 17:34:28 -428.481152 17.642142 BFGS: 169 17:34:29 -428.679938 18.615063 BFGS: 170 17:34:29 -428.873935 19.614598 BFGS: 171 17:34:30 -429.062173 20.642238 BFGS: 172 17:34:30 -429.244016 21.698647 BFGS: 173 17:34:31 -429.418824 22.784668 BFGS: 174 17:34:31 -429.585989 23.901170 BFGS: 175 17:34:32 -429.744946 25.049055 BFGS: 176 17:34:32 -429.895198 26.229245 BFGS: 177 17:34:33 -430.036350 27.442677 BFGS: 178 17:34:34 -430.168133 28.690288 BFGS: 179 17:34:34 -430.290571 29.973020 BFGS: 180 17:34:35 -430.404192 31.283097 BFGS: 181 17:34:35 -430.508689 32.639965 BFGS: 182 17:34:36 -430.604640 34.035003 BFGS: 183 17:34:36 -430.693013 35.469223 BFGS: 184 17:34:36 -430.774876 36.943615 BFGS: 185 17:34:36 -430.850979 38.459969 BFGS: 186 17:34:37 -430.922595 40.020482 BFGS: 187 17:34:37 -430.990914 41.626008 BFGS: 188 17:34:37 -431.056962 43.277048 BFGS: 189 17:34:38 -431.121861 44.976927 BFGS: 190 17:34:38 -431.185769 46.711470 BFGS: 191 17:34:39 -431.247204 48.476012 BFGS: 192 17:34:39 -431.298562 49.594478 BFGS: 193 17:34:39 -431.336464 49.734641 BFGS: 194 17:34:40 -431.365440 49.057087 BFGS: 195 17:34:40 -431.384786 48.025114 BFGS: 196 17:34:40 -431.395442 47.188365 BFGS: 197 17:34:41 -431.400801 46.639778 BFGS: 198 17:34:41 -431.403391 46.448712 BFGS: 199 17:34:41 -431.405288 46.492900 BFGS: 200 17:34:42 -431.406490 46.727071 BFGS: 201 17:34:42 -431.407367 47.041588 BFGS: 202 17:34:43 -431.407812 47.355247 BFGS: 203 17:34:43 -431.407973 47.401597 BFGS: 204 17:34:43 -431.408624 47.548253 BFGS: 205 17:34:44 -431.409227 47.616776 BFGS: 206 17:34:44 -431.411516 47.764214 BFGS: 207 17:34:44 -431.416722 47.964984 BFGS: 208 17:34:45 -431.430707 48.281304 BFGS: 209 17:34:45 -431.466021 48.872599 BFGS: 210 17:34:46 -431.549203 49.539499 BFGS: 211 17:34:46 -431.690400 50.085688 BFGS: 212 17:34:47 -431.888080 50.493769 BFGS: 213 17:34:47 -432.135983 50.791620 BFGS: 214 17:34:48 -432.413613 51.063940 BFGS: 215 17:34:48 -432.733699 51.211760 BFGS: 216 17:34:49 -433.082548 51.296270 BFGS: 217 17:34:49 -433.455619 51.329378 BFGS: 218 17:34:50 -433.849824 51.327590 BFGS: 219 17:34:50 -434.258712 51.298807 BFGS: 220 17:34:51 -434.676128 51.270829 BFGS: 221 17:34:51 -435.118675 51.165891 BFGS: 222 17:34:52 -435.574549 51.035692 BFGS: 223 17:34:52 -436.042928 50.881487 BFGS: 224 17:34:53 -436.522567 50.706642 BFGS: 225 17:34:53 -437.012553 50.513295 BFGS: 226 17:34:54 -437.512081 50.303296 BFGS: 227 17:34:54 -438.020439 50.078262 BFGS: 228 17:34:54 -438.536987 49.839643 BFGS: 229 17:34:55 -439.061138 49.588756 BFGS: 230 17:34:55 -439.592838 49.326807 BFGS: 231 17:34:55 -440.102168 49.170787 BFGS: 232 17:34:56 -440.626679 48.968415 BFGS: 233 17:34:56 -441.165188 48.727726 BFGS: 234 17:34:56 -441.718931 48.440713 BFGS: 235 17:34:57 -442.278448 48.144447 BFGS: 236 17:34:57 -442.843975 47.856256 BFGS: 237 17:34:57 -443.389820 47.635864 BFGS: 238 17:34:58 -443.962886 47.324931 BFGS: 239 17:34:58 -444.537870 47.016584 BFGS: 240 17:34:58 -445.118960 46.697760 BFGS: 241 17:34:59 -445.691142 46.418244 BFGS: 242 17:34:59 -446.278771 46.093429 BFGS: 243 17:34:59 -446.866622 45.775846 BFGS: 244 17:35:00 -447.459140 45.450740 BFGS: 245 17:35:00 -448.053139 45.128888 BFGS: 246 17:35:00 -448.643621 44.827745 BFGS: 247 17:35:01 -449.234816 44.540037 BFGS: 248 17:35:01 -449.826086 44.251826 BFGS: 249 17:35:01 -450.427418 43.935437 BFGS: 250 17:35:02 -451.029524 43.622984 BFGS: 251 17:35:02 -451.632511 43.315997 BFGS: 252 17:35:03 -452.223622 43.057463 BFGS: 253 17:35:03 -452.827704 42.754302 BFGS: 254 17:35:04 -453.420046 42.504065 BFGS: 255 17:35:05 -454.022832 42.227584 BFGS: 256 17:35:05 -454.604718 42.024865 BFGS: 257 17:35:06 -455.217072 41.733231 BFGS: 258 17:35:06 -455.823432 41.460373 BFGS: 259 17:35:07 -456.414048 41.258675 BFGS: 260 17:35:07 -457.007162 41.054031 BFGS: 261 17:35:08 -457.622873 40.796679 BFGS: 262 17:35:08 -458.220084 40.594761 BFGS: 263 17:35:09 -458.813365 40.418993 BFGS: 264 17:35:09 -459.415475 40.222521 BFGS: 265 17:35:09 -460.017119 40.038129 BFGS: 266 17:35:10 -460.634164 39.814367 BFGS: 267 17:35:10 -461.250363 39.603413 BFGS: 268 17:35:11 -461.862806 39.411959 BFGS: 269 17:35:11 -462.484839 39.203652 BFGS: 270 17:35:12 -463.092736 39.049429 BFGS: 271 17:35:12 -463.705471 38.893016 BFGS: 272 17:35:13 -464.314539 38.754711 BFGS: 273 17:35:13 -464.944885 38.569901 BFGS: 274 17:35:13 -465.564528 38.424306 BFGS: 275 17:35:14 -466.174654 38.322959 BFGS: 276 17:35:14 -466.797872 38.192984 BFGS: 277 17:35:15 -467.429374 38.053808 BFGS: 278 17:35:15 -468.059722 37.931041 BFGS: 279 17:35:16 -468.687665 37.823791 BFGS: 280 17:35:17 -469.330701 37.687417 BFGS: 281 17:35:17 -469.974862 37.557735 BFGS: 282 17:35:18 -470.629790 37.411436 BFGS: 283 17:35:18 -471.285825 37.271863 BFGS: 284 17:35:19 -471.950019 37.123476 BFGS: 285 17:35:19 -472.614545 36.984339 BFGS: 286 17:35:20 -473.290144 36.830595 BFGS: 287 17:35:20 -473.968245 36.683760 BFGS: 288 17:35:21 -474.686773 36.457303 BFGS: 289 17:35:21 -475.366272 36.339044 BFGS: 290 17:35:22 -476.050480 36.219274 BFGS: 291 17:35:23 -476.729926 36.118415 BFGS: 292 17:35:23 -477.412223 36.013143 BFGS: 293 17:35:23 -478.096270 35.902853 BFGS: 294 17:35:24 -478.782754 35.775805 BFGS: 295 17:35:24 -479.483816 35.578867 BFGS: 296 17:35:24 -480.686539 34.339249 BFGS: 297 17:35:25 -481.930848 33.032502 BFGS: 298 17:35:25 -488.811035 17.292099 BFGS: 299 17:35:25 -490.660392 15.486411 BFGS: 300 17:35:25 -492.618367 13.445306 BFGS: 301 17:35:25 -494.623408 11.181171 BFGS: 302 17:35:26 -496.585346 8.730117 BFGS: 303 17:35:26 -498.371190 6.204442 BFGS: 304 17:35:26 -499.777994 6.632538 BFGS: 305 17:35:27 -500.809755 8.020790 BFGS: 306 17:35:27 -501.618862 9.243722 BFGS: 307 17:35:28 -502.316079 10.362214 BFGS: 308 17:35:28 -502.917378 11.298984 BFGS: 309 17:35:29 -503.447778 12.102399 BFGS: 310 17:35:29 -503.933609 12.815601 BFGS: 311 17:35:29 -504.389733 13.464989 BFGS: 312 17:35:30 -504.824782 14.067900 BFGS: 313 17:35:30 -505.243674 14.636299 BFGS: 314 17:35:31 -505.648612 15.178829 BFGS: 315 17:35:31 -506.038732 15.707686 BFGS: 316 17:35:32 -506.420408 16.219824 BFGS: 317 17:35:32 -506.807632 16.731002 BFGS: 318 17:35:32 -507.218550 17.226819 BFGS: 319 17:35:33 -507.665526 17.702700 BFGS: 320 17:35:33 -508.159348 18.168590 BFGS: 321 17:35:34 -508.712015 18.610197 BFGS: 322 17:35:34 -509.330096 19.032057 BFGS: 323 17:35:34 -510.019956 19.433488 BFGS: 324 17:35:35 -510.786094 19.814283 BFGS: 325 17:35:35 -511.632205 20.181015 BFGS: 326 17:35:36 -512.561087 20.529879 BFGS: 327 17:35:37 -513.573312 20.848242 BFGS: 328 17:35:37 -514.666947 21.152416 BFGS: 329 17:35:38 -515.840055 21.435455 BFGS: 330 17:35:38 -517.089163 21.712410 BFGS: 331 17:35:39 -518.412925 21.965208 BFGS: 332 17:35:39 -519.809405 22.206790 BFGS: 333 17:35:40 -521.274945 22.441350 BFGS: 334 17:35:40 -522.806363 22.650256 BFGS: 335 17:35:41 -524.397768 22.845102 BFGS: 336 17:35:41 -526.044910 23.006747 BFGS: 337 17:35:41 -527.742259 23.163310 BFGS: 338 17:35:42 -529.484978 23.294828 BFGS: 339 17:35:42 -531.268938 23.404683 BFGS: 340 17:35:43 -533.088965 23.502683 BFGS: 341 17:35:43 -534.940673 23.576144 BFGS: 342 17:35:44 -536.819657 23.653211 BFGS: 343 17:35:44 -538.722308 23.694720 BFGS: 344 17:35:45 -540.641918 23.710866 BFGS: 345 17:35:45 -542.573263 23.706357 BFGS: 346 17:35:45 -544.511465 23.681119 BFGS: 347 17:35:46 -546.452073 23.642215 BFGS: 348 17:35:46 -548.392126 23.580215 BFGS: 349 17:35:47 -550.327775 23.488968 BFGS: 350 17:35:47 -552.257614 23.372830 BFGS: 351 17:35:47 -554.180491 23.230229 BFGS: 352 17:35:48 -556.095210 23.059794 BFGS: 353 17:35:48 -558.000840 22.865232 BFGS: 354 17:35:49 -559.895614 22.641057 BFGS: 355 17:35:49 -561.778451 22.384896 BFGS: 356 17:35:49 -563.647568 22.096014 BFGS: 357 17:35:50 -565.500792 21.771369 BFGS: 358 17:35:50 -567.336533 21.413087 BFGS: 359 17:35:50 -569.152712 21.025879 BFGS: 360 17:35:51 -570.946898 20.599307 BFGS: 361 17:35:51 -572.716929 20.142767 BFGS: 362 17:35:51 -574.459823 19.661998 BFGS: 363 17:35:52 -576.173644 19.129492 BFGS: 364 17:35:52 -577.854539 18.568607 BFGS: 365 17:35:53 -579.500016 17.968334 BFGS: 366 17:35:53 -581.105670 17.325834 BFGS: 367 17:35:53 -582.671128 16.681508 BFGS: 368 17:35:54 -584.190464 15.967554 BFGS: 369 17:35:54 -585.660161 15.210025 BFGS: 370 17:35:54 -587.076949 14.423390 BFGS: 371 17:35:55 -588.438215 13.592952 BFGS: 372 17:35:55 -589.739379 13.060467 BFGS: 373 17:35:56 -590.977991 12.786454 BFGS: 374 17:35:56 -592.150353 12.492562 BFGS: 375 17:35:56 -593.253760 12.179156 BFGS: 376 17:35:57 -594.285797 11.849333 BFGS: 377 17:35:57 -595.245086 11.502918 BFGS: 378 17:35:57 -596.129819 11.135688 BFGS: 379 17:35:58 -596.940030 10.751188 BFGS: 380 17:35:58 -597.677020 10.344198 BFGS: 381 17:35:59 -598.344584 9.918496 BFGS: 382 17:35:59 -598.946398 9.465237 BFGS: 383 17:36:00 -599.491927 8.985426 BFGS: 384 17:36:00 -599.995310 8.472535 BFGS: 385 17:36:01 -600.478854 7.929865 BFGS: 386 17:36:01 -600.914112 7.447256 BFGS: 387 17:36:02 -601.353727 7.513482 BFGS: 388 17:36:02 -601.831818 7.530860 BFGS: 389 17:36:02 -602.361146 7.460652 BFGS: 390 17:36:03 -602.942981 7.297111 BFGS: 391 17:36:03 -603.566691 7.052545 BFGS: 392 17:36:04 -604.216890 6.740993 BFGS: 393 17:36:04 -604.875200 6.380244 BFGS: 394 17:36:05 -605.531697 6.246544 BFGS: 395 17:36:05 -606.176422 6.262362 BFGS: 396 17:36:05 -606.811045 6.267035 BFGS: 397 17:36:06 -607.436793 6.259549 BFGS: 398 17:36:06 -608.056421 6.223330 BFGS: 399 17:36:07 -608.674141 6.155770 BFGS: 400 17:36:07 -609.293509 6.068839 BFGS: 401 17:36:07 -609.915795 5.957745 BFGS: 402 17:36:08 -610.542432 5.809840 BFGS: 403 17:36:08 -611.175959 5.633072 BFGS: 404 17:36:08 -611.817345 5.424087 BFGS: 405 17:36:09 -612.468127 5.173945 BFGS: 406 17:36:09 -613.127370 4.932740 BFGS: 407 17:36:09 -613.795531 4.910556 BFGS: 408 17:36:09 -614.471479 4.844195 BFGS: 409 17:36:10 -615.153099 4.739025 BFGS: 410 17:36:10 -615.839462 4.588208 BFGS: 411 17:36:11 -616.530386 4.659869 BFGS: 412 17:36:11 -617.225773 4.879076 BFGS: 413 17:36:11 -617.925754 5.115756 BFGS: 414 17:36:12 -618.633438 5.367353 BFGS: 415 17:36:12 -619.355397 5.628017 BFGS: 416 17:36:13 -620.099611 5.888008 BFGS: 417 17:36:13 -620.887782 6.127828 BFGS: 418 17:36:13 -621.747525 6.490231 BFGS: 419 17:36:14 -622.728205 7.578988 BFGS: 420 17:36:14 -623.675441 8.473376 BFGS: 421 17:36:15 -624.653706 9.202058 BFGS: 422 17:36:15 -625.695598 9.825871 BFGS: 423 17:36:15 -626.809372 10.354147 BFGS: 424 17:36:16 -628.000964 10.821981 BFGS: 425 17:36:16 -629.292171 11.253445 BFGS: 426 17:36:17 -630.790798 11.887543 BFGS: 427 17:36:17 -632.547367 14.765680 BFGS: 428 17:36:17 -634.569116 16.591934 BFGS: 429 17:36:18 -635.548978 17.276031 BFGS: 430 17:36:18 -636.292256 17.881908 BFGS: 431 17:36:19 -636.952461 17.872576 BFGS: 432 17:36:19 -637.564763 17.418981 BFGS: 433 17:36:20 -638.136680 16.638158 BFGS: 434 17:36:20 -638.668157 15.650399 BFGS: 435 17:36:21 -639.163839 15.523769 BFGS: 436 17:36:21 -639.636470 15.424816 BFGS: 437 17:36:21 -640.130961 15.357280 BFGS: 438 17:36:22 -640.749366 15.587042 BFGS: 439 17:36:22 -641.730109 17.410379 BFGS: 440 17:36:23 -643.680843 19.544760 BFGS: 441 17:36:23 -646.988195 20.719782 BFGS: 442 17:36:23 -649.833230 19.987357 BFGS: 443 17:36:24 -653.261796 18.493765 BFGS: 444 17:36:24 -655.995235 16.263782 BFGS: 445 17:36:25 -658.255938 15.010556 BFGS: 446 17:36:25 -660.370804 12.815615 BFGS: 447 17:36:26 -662.105981 11.151524 BFGS: 448 17:36:26 -663.617857 9.343655 BFGS: 449 17:36:26 -664.899050 7.674849 BFGS: 450 17:36:27 -665.982873 7.173468 BFGS: 451 17:36:27 -666.879809 7.826976 BFGS: 452 17:36:28 -667.608380 8.372206 BFGS: 453 17:36:28 -668.178052 8.797072 BFGS: 454 17:36:28 -668.600214 9.109246 BFGS: 455 17:36:29 -668.886872 9.286210 BFGS: 456 17:36:29 -669.054464 9.299773 BFGS: 457 17:36:30 -669.128513 9.193081 BFGS: 458 17:36:30 -669.218836 8.858341 BFGS: 459 17:36:30 -669.243359 8.711977 BFGS: 460 17:36:31 -669.277692 8.533076 BFGS: 461 17:36:31 -669.304738 8.510917 BFGS: 462 17:36:31 -669.357081 8.595121 BFGS: 463 17:36:32 -669.442251 8.881849 BFGS: 464 17:36:32 -669.601245 9.474426 BFGS: 465 17:36:33 -669.851890 10.338356 BFGS: 466 17:36:33 -670.303211 11.499576 BFGS: 467 17:36:33 -670.855348 12.353273 BFGS: 468 17:36:34 -671.587382 13.007802 BFGS: 469 17:36:34 -672.404878 13.495554 BFGS: 470 17:36:34 -673.209073 13.821328 BFGS: 471 17:36:35 -674.036246 14.069473 BFGS: 472 17:36:35 -674.881362 14.258582 BFGS: 473 17:36:35 -675.753010 14.411246 BFGS: 474 17:36:36 -676.646768 14.530489 BFGS: 475 17:36:36 -677.564873 14.629595 BFGS: 476 17:36:36 -678.504763 14.708515 BFGS: 477 17:36:37 -679.467583 14.771050 BFGS: 478 17:36:37 -680.451109 14.818374 BFGS: 479 17:36:37 -681.455251 14.852531 BFGS: 480 17:36:37 -682.478599 14.875303 BFGS: 481 17:36:38 -683.522867 14.886584 BFGS: 482 17:36:38 -684.584850 14.887871 BFGS: 483 17:36:38 -685.662777 14.882751 BFGS: 484 17:36:39 -686.754137 14.859124 BFGS: 485 17:36:39 -687.860864 14.832643 BFGS: 486 17:36:39 -688.980464 14.788794 BFGS: 487 17:36:39 -690.115197 14.760176 BFGS: 488 17:36:40 -691.254215 14.693385 BFGS: 489 17:36:40 -692.411096 14.622932 BFGS: 490 17:36:40 -693.576772 14.550666 BFGS: 491 17:36:41 -694.751716 14.453605 BFGS: 492 17:36:41 -695.941062 14.346056 BFGS: 493 17:36:41 -697.143992 14.226752 BFGS: 494 17:36:42 -698.362872 14.105839 BFGS: 495 17:36:42 -699.595859 13.959439 BFGS: 496 17:36:42 -700.851884 13.801331 BFGS: 497 17:36:43 -702.124571 13.623727 BFGS: 498 17:36:43 -703.431785 13.433649 BFGS: 499 17:36:44 -704.760001 13.214879 BFGS: 500 17:36:44 -706.148928 12.987449 BFGS: 501 17:36:45 -707.553200 12.706653 BFGS: 502 17:36:45 -709.077342 12.441605 BFGS: 503 17:36:45 -710.580085 12.072244 BFGS: 504 17:36:45 -712.248999 11.731921 BFGS: 505 17:36:46 -713.951988 11.290050 BFGS: 506 17:36:46 -715.803083 10.828741 BFGS: 507 17:36:46 -717.734831 10.300134 BFGS: 508 17:36:47 -719.762671 9.725543 BFGS: 509 17:36:47 -721.822225 9.094121 BFGS: 510 17:36:47 -723.882678 8.439490 BFGS: 511 17:36:48 -725.868291 7.727842 BFGS: 512 17:36:48 -727.780458 7.056620 BFGS: 513 17:36:49 -729.501099 6.302736 BFGS: 514 17:36:49 -731.122687 5.607103 BFGS: 515 17:36:50 -732.480351 5.137294 BFGS: 516 17:36:50 -733.746117 4.776950 BFGS: 517 17:36:50 -734.712621 4.246738 BFGS: 518 17:36:51 -735.572596 3.785555 BFGS: 519 17:36:51 -736.214294 3.323989 BFGS: 520 17:36:52 -736.774504 2.912588 BFGS: 521 17:36:52 -737.206737 2.599473 BFGS: 522 17:36:53 -737.613162 2.307724 BFGS: 523 17:36:53 -737.956355 2.132492 BFGS: 524 17:36:54 -738.317903 1.967803 BFGS: 525 17:36:54 -738.668129 1.908600 BFGS: 526 17:36:54 -739.041590 2.517226 BFGS: 527 17:36:55 -739.464985 3.049253 BFGS: 528 17:36:55 -739.870769 3.607532 BFGS: 529 17:36:55 -740.209478 4.088881 BFGS: 530 17:36:56 -740.386858 4.319228 BFGS: 531 17:36:56 -740.518420 3.898649 BFGS: 532 17:36:56 -740.683735 3.499899 BFGS: 533 17:36:57 -740.858086 2.667263 BFGS: 534 17:36:57 -740.967201 2.049625 BFGS: 535 17:36:57 -741.045129 1.405073 BFGS: 536 17:36:58 -741.080235 1.489386 BFGS: 537 17:36:58 -741.093718 1.586276 BFGS: 538 17:36:59 -741.105156 1.630038 BFGS: 539 17:36:59 -741.116293 1.578269 BFGS: 540 17:36:59 -741.125374 1.437561 BFGS: 541 17:36:59 -741.129462 1.306067 BFGS: 542 17:37:00 -741.131067 1.235427 BFGS: 543 17:37:00 -741.131744 1.180820 BFGS: 544 17:37:00 -741.131986 1.159136 BFGS: 545 17:37:01 -741.132206 1.149232 BFGS: 546 17:37:01 -741.132330 1.145060 BFGS: 547 17:37:01 -741.133131 1.131943 BFGS: 548 17:37:02 -741.134757 1.112923 BFGS: 549 17:37:02 -741.139463 1.133925 BFGS: 550 17:37:02 -741.151166 1.249627 BFGS: 551 17:37:03 -741.181275 1.416937 BFGS: 552 17:37:03 -741.253449 1.639388 BFGS: 553 17:37:03 -741.357401 1.842498 BFGS: 554 17:37:04 -741.483672 1.881934 BFGS: 555 17:37:04 -741.627480 1.772924 BFGS: 556 17:37:04 -741.775082 1.520229 BFGS: 557 17:37:05 -741.908780 1.120643 BFGS: 558 17:37:05 -742.002416 0.588968 BFGS: 559 17:37:05 -742.031918 0.104388 BFGS: 560 17:37:06 -742.032338 0.038826 BFGS: 561 17:37:06 -742.032445 0.010120 BFGS: 562 17:37:07 -742.032454 0.003823 BFGS: 563 17:37:07 -742.032456 0.000682 BFGS: 564 17:37:07 -742.032456 0.000093 BFGS: 565 17:37:08 -742.032456 0.000018 BFGS: 566 17:37:08 -742.032456 0.000002 BFGS: 567 17:37:08 -742.032456 0.000000 BFGS: 568 17:37:09 -742.032456 0.000000 Minimization converged after 568 steps. Maximum force component: 1.0061249498592623e-08 eV/Angstrom Maximum stress component: 1.0912093434690964e-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 1.05278041e-32 0.00000000e+00] [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 1.05258520e-32 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 1.27118510e-04 6.31247978e-01] [2.69792008e-01 1.27118510e-04 8.68752022e-01] [7.30335111e-01 7.30207992e-01 8.68752022e-01] [9.99872881e-01 2.69664889e-01 8.68752022e-01] [1.27118510e-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] [1.27118510e-04 7.30335111e-01 1.31247978e-01]] cellpar = Cell([[6.759616196188209, 1.1713611634881328e-16, -6.283655954738748e-35], [-3.3798080980941045, 5.85399934573182, 1.4201482618303333e-35], [3.6829405302643415e-35, 2.2854448567273487e-35, 4.4818479576531915]]) 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] [-1.88934598e-09 1.09081441e-09 3.01700662e-28] [ 3.84609660e-25 -2.18162881e-09 -7.54251656e-29] [ 1.88934598e-09 1.09081441e-09 -1.50850331e-28] [ 1.88934598e-09 -1.09081441e-09 1.13137748e-28] [ 2.89806465e-26 2.18162881e-09 5.30333196e-29] [-1.88934598e-09 -1.09081441e-09 1.13137748e-28] [ 1.93105425e-09 -1.11489469e-09 -1.41422185e-29] [ 2.11485466e-25 2.22978938e-09 -4.71407285e-30] [-1.93105425e-09 -1.11489469e-09 9.42814570e-30] [-1.93105425e-09 1.11489469e-09 1.35529594e-29] [-4.69031281e-27 -2.22978938e-09 6.55788107e-45] [ 1.93105425e-09 1.11489469e-09 -1.88562914e-29] [-6.69407773e-12 3.86482758e-12 3.53555464e-30] [-8.61971976e-28 -7.72965516e-12 2.27331602e-47] [ 6.69407773e-12 3.86482758e-12 4.71407285e-30] [ 6.69407773e-12 -3.86482758e-12 -1.24199736e-30] [ 1.79425166e-28 7.72965516e-12 -1.17851821e-30] [-6.69407773e-12 -3.86482758e-12 2.35703642e-30] [ 3.94961130e-09 -9.33742107e-09 -2.05040963e-09] [ 6.11163820e-09 8.08917425e-09 -2.05040963e-09] [-1.00612495e-08 1.24824681e-09 -2.05040963e-09] [ 1.00612495e-08 1.24824681e-09 2.05040963e-09] [-3.94961130e-09 -9.33742107e-09 2.05040963e-09] [-6.11163820e-09 8.08917425e-09 2.05040963e-09] [-3.94961130e-09 9.33742107e-09 2.05040963e-09] [-6.11163820e-09 -8.08917425e-09 2.05040963e-09] [ 1.00612495e-08 -1.24824681e-09 2.05040963e-09] [-1.00612495e-08 -1.24824681e-09 -2.05040963e-09] [ 3.94961130e-09 9.33742107e-09 -2.05040963e-09] [ 6.11163820e-09 -8.08917425e-09 -2.05040963e-09]] stress = [ 4.59467077e-11 4.59467077e-11 -1.09120934e-10 -6.41430141e-31 -1.34377425e-45 -8.40057473e-27] energy per atom = -20.612012659931125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0