element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 17:25:45 -305.430743 33.188278 BFGS: 1 17:25:45 -341.771138 16.577467 BFGS: 2 17:25:45 -349.624334 15.473688 BFGS: 3 17:25:45 -360.982242 10.214382 BFGS: 4 17:25:45 -368.076536 7.193654 BFGS: 5 17:25:45 -373.351838 5.439661 BFGS: 6 17:25:45 -377.220990 5.637361 BFGS: 7 17:25:45 -380.744203 6.538579 BFGS: 8 17:25:46 -384.270102 7.388584 BFGS: 9 17:25:46 -387.961888 8.207203 BFGS: 10 17:25:46 -392.168875 9.016572 BFGS: 11 17:25:47 -397.475548 9.808829 BFGS: 12 17:25:47 -404.181451 10.467130 BFGS: 13 17:25:48 -411.101513 10.554674 BFGS: 14 17:25:48 -413.594140 10.124776 BFGS: 15 17:25:48 -415.392448 10.113302 BFGS: 16 17:25:49 -417.237088 10.155674 BFGS: 17 17:25:49 -419.247982 10.303345 BFGS: 18 17:25:50 -421.304624 10.438926 BFGS: 19 17:25:50 -423.450197 10.577776 BFGS: 20 17:25:51 -425.706720 10.715796 BFGS: 21 17:25:52 -428.107251 10.854075 BFGS: 22 17:25:52 -430.691954 10.992740 BFGS: 23 17:25:53 -433.513921 11.132650 BFGS: 24 17:25:54 -436.645364 11.290138 BFGS: 25 17:25:55 -440.080589 11.434222 BFGS: 26 17:25:55 -443.869834 11.581785 BFGS: 27 17:25:56 -448.117123 11.724229 BFGS: 28 17:25:56 -452.950264 11.870857 BFGS: 29 17:25:57 -458.529632 12.026990 BFGS: 30 17:25:58 -465.011884 12.201900 BFGS: 31 17:25:58 -472.484841 12.395291 BFGS: 32 17:25:59 -480.865740 12.605075 BFGS: 33 17:25:59 -490.099007 12.789254 BFGS: 34 17:26:00 -498.820291 13.063807 BFGS: 35 17:26:01 -504.208200 13.282668 BFGS: 36 17:26:01 -507.084728 13.516465 BFGS: 37 17:26:02 -509.044572 13.695538 BFGS: 38 17:26:02 -510.713756 13.862151 BFGS: 39 17:26:03 -512.278313 14.012901 BFGS: 40 17:26:04 -513.811889 14.162691 BFGS: 41 17:26:04 -515.348616 14.309225 BFGS: 42 17:26:05 -516.898867 14.804481 BFGS: 43 17:26:05 -518.472571 15.350096 BFGS: 44 17:26:06 -520.089713 15.937308 BFGS: 45 17:26:06 -521.762887 16.569033 BFGS: 46 17:26:07 -523.520016 17.265996 BFGS: 47 17:26:07 -525.400157 18.049029 BFGS: 48 17:26:07 -527.460729 18.951711 BFGS: 49 17:26:08 -529.792219 20.018856 BFGS: 50 17:26:08 -532.536718 21.313482 BFGS: 51 17:26:08 -535.896102 22.893812 BFGS: 52 17:26:08 -540.113056 24.789425 BFGS: 53 17:26:09 -545.458042 26.967105 BFGS: 54 17:26:10 -552.284805 29.363596 BFGS: 55 17:26:10 -561.121071 31.811050 BFGS: 56 17:26:11 -572.655797 33.781267 BFGS: 57 17:26:12 -587.140635 33.395722 BFGS: 58 17:26:12 -599.593963 26.278964 BFGS: 59 17:26:12 -602.860132 23.268655 BFGS: 60 17:26:13 -604.851196 22.174527 BFGS: 61 17:26:13 -606.641000 21.542846 BFGS: 62 17:26:14 -608.366989 21.163248 BFGS: 63 17:26:14 -610.073466 20.957663 BFGS: 64 17:26:15 -611.779056 20.889109 BFGS: 65 17:26:15 -613.493124 20.933182 BFGS: 66 17:26:16 -615.219733 21.077926 BFGS: 67 17:26:16 -616.960073 21.317184 BFGS: 68 17:26:16 -618.713071 21.649228 BFGS: 69 17:26:16 -620.475105 22.075088 BFGS: 70 17:26:17 -622.239244 22.599900 BFGS: 71 17:26:17 -623.995690 23.220026 BFGS: 72 17:26:17 -625.702641 23.899709 BFGS: 73 17:26:18 -627.124382 24.467237 BFGS: 74 17:26:19 -628.285702 24.803462 BFGS: 75 17:26:19 -629.254032 24.821240 BFGS: 76 17:26:20 -630.094384 24.634114 BFGS: 77 17:26:20 -630.863560 24.351349 BFGS: 78 17:26:21 -631.604690 24.067642 BFGS: 79 17:26:21 -632.343473 24.160980 BFGS: 80 17:26:21 -633.091341 24.583022 BFGS: 81 17:26:22 -633.854086 24.904863 BFGS: 82 17:26:22 -634.632428 25.203394 BFGS: 83 17:26:22 -635.427424 25.431189 BFGS: 84 17:26:23 -636.237273 25.662201 BFGS: 85 17:26:23 -637.062035 25.835694 BFGS: 86 17:26:24 -637.899386 26.022599 BFGS: 87 17:26:25 -638.748122 26.170852 BFGS: 88 17:26:25 -639.606805 26.322885 BFGS: 89 17:26:26 -640.475207 26.449280 BFGS: 90 17:26:26 -641.352474 26.576687 BFGS: 91 17:26:27 -642.237508 26.684420 BFGS: 92 17:26:27 -643.130041 26.789447 BFGS: 93 17:26:28 -644.030121 26.881131 BFGS: 94 17:26:28 -644.938116 26.966876 BFGS: 95 17:26:28 -645.854251 27.039807 BFGS: 96 17:26:29 -646.778595 27.110434 BFGS: 97 17:26:30 -647.711078 27.163875 BFGS: 98 17:26:30 -648.652797 27.211794 BFGS: 99 17:26:31 -649.604104 27.247085 BFGS: 100 17:26:32 -650.566119 27.273935 BFGS: 101 17:26:32 -651.538980 27.288854 BFGS: 102 17:26:32 -652.524060 27.293852 BFGS: 103 17:26:33 -653.521647 27.286110 BFGS: 104 17:26:33 -654.532442 27.268793 BFGS: 105 17:26:34 -655.557010 27.239491 BFGS: 106 17:26:35 -656.596543 27.199140 BFGS: 107 17:26:35 -657.651027 27.148061 BFGS: 108 17:26:36 -658.719823 27.084259 BFGS: 109 17:26:36 -659.803124 27.018255 BFGS: 110 17:26:37 -660.895608 26.940449 BFGS: 111 17:26:37 -661.996014 26.860528 BFGS: 112 17:26:38 -663.097156 26.778404 BFGS: 113 17:26:38 -664.198171 26.699072 BFGS: 114 17:26:39 -665.300076 26.615772 BFGS: 115 17:26:39 -666.401986 26.536720 BFGS: 116 17:26:40 -667.505804 26.448483 BFGS: 117 17:26:41 -668.609511 26.371648 BFGS: 118 17:26:41 -669.722306 26.266445 BFGS: 119 17:26:42 -670.818630 26.307937 BFGS: 120 17:26:43 -671.940261 26.253226 BFGS: 121 17:26:43 -673.070412 26.154162 BFGS: 122 17:26:44 -674.199006 26.064591 BFGS: 123 17:26:44 -675.327025 25.973844 BFGS: 124 17:26:45 -676.452971 25.886311 BFGS: 125 17:26:45 -677.575037 25.800452 BFGS: 126 17:26:46 -678.691413 25.717339 BFGS: 127 17:26:46 -679.799714 25.637997 BFGS: 128 17:26:47 -680.897212 25.563169 BFGS: 129 17:26:47 -681.980777 25.493782 BFGS: 130 17:26:48 -683.046999 25.430695 BFGS: 131 17:26:48 -684.092317 25.374710 BFGS: 132 17:26:49 -685.113256 25.326451 BFGS: 133 17:26:49 -686.106785 25.286248 BFGS: 134 17:26:50 -687.070878 25.253935 BFGS: 135 17:26:50 -688.005554 25.226802 BFGS: 136 17:26:50 -688.913830 25.206329 BFGS: 137 17:26:51 -689.818743 25.180492 BFGS: 138 17:26:51 -690.721873 25.148877 BFGS: 139 17:26:52 -691.623694 25.110333 BFGS: 140 17:26:53 -692.526277 25.065532 BFGS: 141 17:26:53 -693.432051 25.015657 BFGS: 142 17:26:54 -694.340998 24.956211 BFGS: 143 17:26:54 -695.256619 24.890000 BFGS: 144 17:26:54 -696.178048 24.813774 BFGS: 145 17:26:55 -697.110177 24.726439 BFGS: 146 17:26:56 -698.055019 24.628712 BFGS: 147 17:26:56 -699.015381 24.518905 BFGS: 148 17:26:57 -699.994723 24.398129 BFGS: 149 17:26:58 -700.994293 24.261244 BFGS: 150 17:26:58 -702.020432 24.108732 BFGS: 151 17:26:59 -703.078053 23.937324 BFGS: 152 17:26:59 -704.173705 23.745057 BFGS: 153 17:27:00 -705.315278 23.528935 BFGS: 154 17:27:00 -706.512944 23.285025 BFGS: 155 17:27:01 -707.779845 23.008307 BFGS: 156 17:27:01 -709.133166 22.692228 BFGS: 157 17:27:02 -710.595721 22.328534 BFGS: 158 17:27:02 -712.194925 21.909211 BFGS: 159 17:27:02 -713.968834 21.412742 BFGS: 160 17:27:03 -715.959496 20.829798 BFGS: 161 17:27:03 -718.204859 20.139072 BFGS: 162 17:27:04 -720.709524 19.343319 BFGS: 163 17:27:04 -723.397930 18.470884 BFGS: 164 17:27:05 -725.995635 17.628080 BFGS: 165 17:27:05 -728.337547 16.851212 BFGS: 166 17:27:06 -730.391178 16.234335 BFGS: 167 17:27:06 -732.417967 15.728804 BFGS: 168 17:27:07 -734.568162 15.330478 BFGS: 169 17:27:07 -736.861054 15.142300 BFGS: 170 17:27:07 -739.306882 15.306852 BFGS: 171 17:27:08 -741.914547 15.967766 BFGS: 172 17:27:08 -744.677080 18.876270 BFGS: 173 17:27:09 -747.576740 22.766599 BFGS: 174 17:27:09 -750.592107 26.474957 BFGS: 175 17:27:09 -753.748245 29.590652 BFGS: 176 17:27:09 -757.112218 31.644458 BFGS: 177 17:27:10 -760.891168 32.026019 BFGS: 178 17:27:10 -764.703536 30.448377 BFGS: 179 17:27:10 -768.428230 30.840814 BFGS: 180 17:27:11 -772.421882 31.121258 BFGS: 181 17:27:11 -777.156782 30.494967 BFGS: 182 17:27:12 -781.016497 29.302436 BFGS: 183 17:27:12 -784.252027 28.240412 BFGS: 184 17:27:13 -787.501147 27.446547 BFGS: 185 17:27:13 -790.850304 26.782879 BFGS: 186 17:27:13 -794.234570 26.173794 BFGS: 187 17:27:14 -797.444650 25.450303 BFGS: 188 17:27:14 -800.294438 24.589771 BFGS: 189 17:27:14 -802.719590 23.555827 BFGS: 190 17:27:15 -804.718533 22.451658 BFGS: 191 17:27:15 -806.332472 21.301487 BFGS: 192 17:27:15 -807.598800 22.383100 BFGS: 193 17:27:16 -808.566818 25.193864 BFGS: 194 17:27:16 -809.314512 27.807995 BFGS: 195 17:27:16 -809.893470 29.924780 BFGS: 196 17:27:17 -810.376221 32.016347 BFGS: 197 17:27:18 -810.774830 33.485921 BFGS: 198 17:27:18 -811.136843 35.224490 BFGS: 199 17:27:19 -811.440301 36.062485 BFGS: 200 17:27:19 -811.722279 37.509817 BFGS: 201 17:27:20 -811.955106 37.948022 BFGS: 202 17:27:21 -812.161013 38.854927 BFGS: 203 17:27:22 -812.326067 39.158483 BFGS: 204 17:27:22 -812.455636 39.678540 BFGS: 205 17:27:23 -812.546628 39.854854 BFGS: 206 17:27:23 -812.592528 40.129521 BFGS: 207 17:27:24 -812.624241 40.298203 BFGS: 208 17:27:24 -812.655828 40.510508 BFGS: 209 17:27:25 -812.737631 40.852555 BFGS: 210 17:27:25 -812.891895 41.195642 BFGS: 211 17:27:26 -813.144242 41.364675 BFGS: 212 17:27:26 -813.513967 41.354390 BFGS: 213 17:27:27 -814.020637 41.104713 BFGS: 214 17:27:28 -814.675698 40.596587 BFGS: 215 17:27:29 -815.489315 39.789792 BFGS: 216 17:27:29 -816.474209 38.655981 BFGS: 217 17:27:30 -817.641596 37.148342 BFGS: 218 17:27:30 -819.017590 35.191748 BFGS: 219 17:27:31 -820.631668 32.678421 BFGS: 220 17:27:32 -822.534950 29.399202 BFGS: 221 17:27:32 -824.811923 24.951005 BFGS: 222 17:27:33 -827.723333 17.899992 BFGS: 223 17:27:34 -830.721573 10.221236 BFGS: 224 17:27:35 -831.347235 10.542671 BFGS: 225 17:27:35 -831.925150 10.807305 BFGS: 226 17:27:36 -832.428554 11.062058 BFGS: 227 17:27:36 -832.918501 11.311204 BFGS: 228 17:27:37 -833.357955 11.562526 BFGS: 229 17:27:38 -833.767583 11.813814 BFGS: 230 17:27:38 -834.132417 12.065325 BFGS: 231 17:27:39 -834.458263 12.313756 BFGS: 232 17:27:39 -834.743348 12.557719 BFGS: 233 17:27:39 -834.990762 12.797746 BFGS: 234 17:27:40 -835.203917 13.027693 BFGS: 235 17:27:40 -835.389553 13.250854 BFGS: 236 17:27:41 -835.551838 13.470928 BFGS: 237 17:27:42 -835.695113 13.697902 BFGS: 238 17:27:42 -835.799683 13.887525 BFGS: 239 17:27:43 -835.879108 14.049636 BFGS: 240 17:27:43 -835.949053 14.196913 BFGS: 241 17:27:44 -836.024235 14.374793 BFGS: 242 17:27:44 -836.074506 14.521239 BFGS: 243 17:27:45 -836.101381 14.624084 BFGS: 244 17:27:45 -836.111699 14.665336 BFGS: 245 17:27:45 -836.115503 14.697999 BFGS: 246 17:27:46 -836.115854 14.698074 BFGS: 247 17:27:46 -836.120805 14.708039 BFGS: 248 17:27:47 -836.133128 14.717398 BFGS: 249 17:27:47 -836.163097 14.747516 BFGS: 250 17:27:48 -836.238635 14.793343 BFGS: 251 17:27:48 -836.427327 14.880680 BFGS: 252 17:27:49 -836.919446 15.323038 BFGS: 253 17:27:49 -837.511138 16.609431 BFGS: 254 17:27:50 -838.180812 17.475192 BFGS: 255 17:27:50 -838.890114 18.094471 BFGS: 256 17:27:50 -839.614136 18.549648 BFGS: 257 17:27:51 -840.334494 18.907513 BFGS: 258 17:27:51 -841.055024 19.155463 BFGS: 259 17:27:51 -841.789386 19.319802 BFGS: 260 17:27:52 -842.543356 19.425785 BFGS: 261 17:27:52 -843.320670 19.492684 BFGS: 262 17:27:53 -844.110688 19.533014 BFGS: 263 17:27:54 -844.906101 19.561209 BFGS: 264 17:27:54 -845.701699 19.583729 BFGS: 265 17:27:55 -846.490379 19.611369 BFGS: 266 17:27:56 -847.267100 19.648852 BFGS: 267 17:27:56 -848.031876 19.698400 BFGS: 268 17:27:57 -848.788701 19.770306 BFGS: 269 17:27:57 -849.545353 19.869934 BFGS: 270 17:27:58 -850.310650 19.992623 BFGS: 271 17:27:58 -851.097146 20.133673 BFGS: 272 17:27:59 -851.917326 20.284497 BFGS: 273 17:27:59 -852.783998 20.435580 BFGS: 274 17:28:00 -853.710581 20.570310 BFGS: 275 17:28:00 -854.709265 20.673629 BFGS: 276 17:28:01 -855.764672 20.725414 BFGS: 277 17:28:01 -856.806161 20.714476 BFGS: 278 17:28:02 -857.846993 20.630891 BFGS: 279 17:28:02 -858.893242 20.471135 BFGS: 280 17:28:02 -859.943741 20.235664 BFGS: 281 17:28:02 -860.996997 19.922929 BFGS: 282 17:28:03 -862.046689 19.540328 BFGS: 283 17:28:03 -863.094611 19.083337 BFGS: 284 17:28:04 -864.129852 18.561881 BFGS: 285 17:28:05 -865.155877 17.975501 BFGS: 286 17:28:05 -866.156733 17.339024 BFGS: 287 17:28:06 -867.136316 16.647137 BFGS: 288 17:28:07 -868.084573 15.909931 BFGS: 289 17:28:08 -868.994681 15.808371 BFGS: 290 17:28:08 -869.860317 15.902389 BFGS: 291 17:28:09 -870.670096 15.995719 BFGS: 292 17:28:10 -871.428112 16.093481 BFGS: 293 17:28:10 -872.124183 16.195096 BFGS: 294 17:28:11 -872.752353 16.299747 BFGS: 295 17:28:11 -873.306899 16.407296 BFGS: 296 17:28:12 -873.779383 16.539785 BFGS: 297 17:28:12 -874.171204 16.652900 BFGS: 298 17:28:13 -874.475287 16.776735 BFGS: 299 17:28:13 -874.689294 16.917028 BFGS: 300 17:28:13 -874.799500 17.031674 BFGS: 301 17:28:13 -874.873746 17.129724 BFGS: 302 17:28:13 -874.946207 17.237225 BFGS: 303 17:28:14 -875.038122 17.339593 BFGS: 304 17:28:14 -875.091060 17.404912 BFGS: 305 17:28:14 -875.116885 17.377320 BFGS: 306 17:28:14 -875.128250 17.360645 BFGS: 307 17:28:14 -875.132831 17.332261 BFGS: 308 17:28:14 -875.134999 17.308156 BFGS: 309 17:28:15 -875.136146 17.291659 BFGS: 310 17:28:15 -875.137160 17.273379 BFGS: 311 17:28:16 -875.137616 17.267510 BFGS: 312 17:28:16 -875.137903 17.266373 BFGS: 313 17:28:17 -875.138011 17.267798 BFGS: 314 17:28:17 -875.138065 17.270421 BFGS: 315 17:28:18 -875.138073 17.270833 BFGS: 316 17:28:18 -875.138352 17.276162 BFGS: 317 17:28:19 -875.140318 17.288633 BFGS: 318 17:28:19 -875.151140 17.331553 BFGS: 319 17:28:19 -875.173633 17.386998 BFGS: 320 17:28:20 -875.234817 17.479021 BFGS: 321 17:28:20 -875.391244 17.624499 BFGS: 322 17:28:21 -875.804842 17.833895 BFGS: 323 17:28:21 -876.467539 17.974861 BFGS: 324 17:28:22 -877.118705 17.989425 BFGS: 325 17:28:22 -877.816939 17.928746 BFGS: 326 17:28:22 -878.598956 17.813303 BFGS: 327 17:28:22 -879.496862 17.655398 BFGS: 328 17:28:23 -880.545696 17.464001 BFGS: 329 17:28:23 -881.801577 17.251310 BFGS: 330 17:28:23 -883.372567 17.029065 BFGS: 331 17:28:24 -885.280930 16.867515 BFGS: 332 17:28:24 -886.051630 16.898519 BFGS: 333 17:28:24 -886.499748 16.663336 BFGS: 334 17:28:25 -886.570355 16.545391 BFGS: 335 17:28:25 -886.576331 16.613509 BFGS: 336 17:28:25 -886.588008 16.533117 BFGS: 337 17:28:25 -886.589113 16.537432 BFGS: 338 17:28:25 -886.593098 16.540679 BFGS: 339 17:28:25 -886.598711 16.537744 BFGS: 340 17:28:26 -886.616257 16.524591 BFGS: 341 17:28:26 -886.657649 16.496809 BFGS: 342 17:28:27 -886.767798 16.436694 BFGS: 343 17:28:27 -887.046068 16.314512 BFGS: 344 17:28:28 -887.500231 16.164827 BFGS: 345 17:28:28 -888.050936 16.025806 BFGS: 346 17:28:29 -888.687581 15.895511 BFGS: 347 17:28:29 -889.395092 15.772572 BFGS: 348 17:28:30 -890.156954 15.656782 BFGS: 349 17:28:31 -890.969666 15.545335 BFGS: 350 17:28:31 -891.822383 15.438210 BFGS: 351 17:28:32 -892.707353 15.342339 BFGS: 352 17:28:32 -893.614981 15.247004 BFGS: 353 17:28:33 -894.542583 15.149361 BFGS: 354 17:28:33 -895.485478 15.053891 BFGS: 355 17:28:34 -896.437428 14.959916 BFGS: 356 17:28:34 -897.392839 14.867069 BFGS: 357 17:28:34 -898.347146 14.774864 BFGS: 358 17:28:35 -899.296161 14.685367 BFGS: 359 17:28:36 -900.229222 14.593176 BFGS: 360 17:28:36 -901.157095 14.500906 BFGS: 361 17:28:37 -902.070661 14.408957 BFGS: 362 17:28:37 -902.968979 14.316800 BFGS: 363 17:28:38 -903.850269 14.235617 BFGS: 364 17:28:38 -904.710179 14.143196 BFGS: 365 17:28:38 -905.556343 14.052260 BFGS: 366 17:28:39 -906.384918 13.962326 BFGS: 367 17:28:39 -907.196819 13.873620 BFGS: 368 17:28:40 -907.992667 13.786551 BFGS: 369 17:28:40 -908.773884 13.710146 BFGS: 370 17:28:41 -909.539441 13.625918 BFGS: 371 17:28:41 -910.293996 13.545797 BFGS: 372 17:28:41 -911.037875 13.466393 BFGS: 373 17:28:42 -911.770981 13.391530 BFGS: 374 17:28:42 -912.496565 13.324677 BFGS: 375 17:28:43 -913.209693 13.254431 BFGS: 376 17:28:43 -913.921478 13.180442 BFGS: 377 17:28:44 -914.627414 13.112933 BFGS: 378 17:28:45 -915.331517 13.041931 BFGS: 379 17:28:45 -916.030133 12.978029 BFGS: 380 17:28:46 -916.734098 12.900702 BFGS: 381 17:28:47 -917.446408 12.805623 BFGS: 382 17:28:48 -918.142900 12.779652 BFGS: 383 17:28:48 -918.837907 12.736041 BFGS: 384 17:28:49 -919.992936 13.194165 BFGS: 385 17:28:50 -920.725983 13.088035 BFGS: 386 17:28:50 -921.415322 12.987755 BFGS: 387 17:28:51 -922.085784 12.885697 BFGS: 388 17:28:51 -922.745011 12.788964 BFGS: 389 17:28:52 -923.395758 12.681000 BFGS: 390 17:28:52 -924.041204 12.575173 BFGS: 391 17:28:53 -924.682792 12.460656 BFGS: 392 17:28:53 -925.317668 12.342595 BFGS: 393 17:28:54 -925.947435 12.221010 BFGS: 394 17:28:54 -926.572098 12.095846 BFGS: 395 17:28:54 -927.191724 11.967142 BFGS: 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-1106.147720 25.625663 BFGS: 690 17:31:16 -1107.630651 25.838892 BFGS: 691 17:31:17 -1109.122587 26.050423 BFGS: 692 17:31:17 -1110.624662 26.267904 BFGS: 693 17:31:18 -1112.135635 26.467131 BFGS: 694 17:31:18 -1113.656662 26.668633 BFGS: 695 17:31:18 -1115.186094 26.873749 BFGS: 696 17:31:19 -1116.725883 27.067986 BFGS: 697 17:31:19 -1118.272351 27.248935 BFGS: 698 17:31:20 -1119.829747 27.436679 BFGS: 699 17:31:20 -1121.392209 27.615518 BFGS: 700 17:31:21 -1122.964730 27.795729 BFGS: 701 17:31:21 -1124.542133 27.956112 BFGS: 702 17:31:21 -1126.131292 28.129738 BFGS: 703 17:31:21 -1127.722184 28.279454 BFGS: 704 17:31:22 -1129.326259 28.458462 BFGS: 705 17:31:22 -1130.927842 28.585340 BFGS: 706 17:31:23 -1132.549813 28.759847 BFGS: 707 17:31:23 -1134.153785 28.845714 BFGS: 708 17:31:23 -1135.791178 29.285964 BFGS: 709 17:31:23 -1137.383008 29.412005 BFGS: 710 17:31:24 -1139.040736 29.522386 BFGS: 711 17:31:24 -1140.663017 29.642687 BFGS: 712 17:31:24 -1142.316184 29.723330 BFGS: 713 17:31:25 -1144.012777 29.879264 BFGS: 714 17:31:25 -1145.564682 29.918088 BFGS: 715 17:31:25 -1147.161766 30.004853 BFGS: 716 17:31:26 -1148.750177 30.041457 BFGS: 717 17:31:26 -1150.349196 30.085819 BFGS: 718 17:31:27 -1151.950968 30.122261 BFGS: 719 17:31:27 -1153.555438 30.152880 BFGS: 720 17:31:27 -1155.161884 30.181182 BFGS: 721 17:31:28 -1156.769449 30.196862 BFGS: 722 17:31:29 -1158.377742 30.205127 BFGS: 723 17:31:29 -1159.986093 30.204919 BFGS: 724 17:31:30 -1161.594656 30.209605 BFGS: 725 17:31:30 -1163.202754 30.213248 BFGS: 726 17:31:31 -1164.809896 30.185143 BFGS: 727 17:31:32 -1166.415612 30.148136 BFGS: 728 17:31:33 -1168.018827 30.100451 BFGS: 729 17:31:34 -1169.619329 30.064777 BFGS: 730 17:31:35 -1171.216139 29.995017 BFGS: 731 17:31:35 -1172.810705 29.920873 BFGS: 732 17:31:36 -1174.400399 29.828512 BFGS: 733 17:31:37 -1175.985696 29.724045 BFGS: 734 17:31:38 -1177.565603 29.606627 BFGS: 735 17:31:38 -1179.139762 29.476252 BFGS: 736 17:31:39 -1180.707576 29.332349 BFGS: 737 17:31:39 -1182.268924 29.201394 BFGS: 738 17:31:40 -1183.823082 29.044069 BFGS: 739 17:31:40 -1185.370068 28.857575 BFGS: 740 17:31:41 -1186.908691 28.655995 BFGS: 741 17:31:41 -1188.438618 28.446596 BFGS: 742 17:31:41 -1189.958274 28.212374 BFGS: 743 17:31:42 -1191.468632 27.962877 BFGS: 744 17:31:42 -1192.967913 27.695415 BFGS: 745 17:31:42 -1194.456010 27.410815 BFGS: 746 17:31:43 -1195.932102 27.107936 BFGS: 747 17:31:43 -1197.396187 26.800845 BFGS: 748 17:31:43 -1198.847181 26.473282 BFGS: 749 17:31:44 -1200.284749 26.113823 BFGS: 750 17:31:44 -1201.708036 25.733522 BFGS: 751 17:31:45 -1203.116182 25.332338 BFGS: 752 17:31:45 -1204.508811 24.922066 BFGS: 753 17:31:45 -1205.884917 24.476711 BFGS: 754 17:31:46 -1207.244210 24.009735 BFGS: 755 17:31:46 -1208.586008 23.528277 BFGS: 756 17:31:47 -1209.909430 23.024319 BFGS: 757 17:31:47 -1211.214137 22.485059 BFGS: 758 17:31:47 -1212.499506 21.941821 BFGS: 759 17:31:48 -1213.764445 21.350365 BFGS: 760 17:31:48 -1215.008324 20.735394 BFGS: 761 17:31:49 -1216.229853 20.098946 BFGS: 762 17:31:49 -1217.428761 19.424669 BFGS: 763 17:31:50 -1218.604167 18.722656 BFGS: 764 17:31:50 -1219.755483 17.998772 BFGS: 765 17:31:50 -1220.881899 17.235239 BFGS: 766 17:31:51 -1221.982717 16.440787 BFGS: 767 17:31:51 -1223.056999 15.613490 BFGS: 768 17:31:51 -1224.104431 14.767661 BFGS: 769 17:31:52 -1225.123883 13.872470 BFGS: 770 17:31:53 -1226.114834 12.948666 BFGS: 771 17:31:53 -1227.076449 12.001429 BFGS: 772 17:31:54 -1228.008492 11.003108 BFGS: 773 17:31:55 -1228.909683 9.962639 BFGS: 774 17:31:55 -1229.779368 8.881688 BFGS: 775 17:31:56 -1230.617429 7.769971 BFGS: 776 17:31:56 -1231.422475 6.607338 BFGS: 777 17:31:57 -1232.194998 6.369978 BFGS: 778 17:31:57 -1232.933990 6.342201 BFGS: 779 17:31:58 -1233.639751 6.363145 BFGS: 780 17:31:59 -1234.312663 6.368577 BFGS: 781 17:31:59 -1234.953521 6.355190 BFGS: 782 17:32:00 -1235.562856 6.328276 BFGS: 783 17:32:00 -1236.143703 6.274382 BFGS: 784 17:32:01 -1236.699157 6.194789 BFGS: 785 17:32:02 -1237.235791 6.078272 BFGS: 786 17:32:02 -1237.763000 7.334819 BFGS: 787 17:32:03 -1238.251469 8.787757 BFGS: 788 17:32:04 -1238.693858 9.966357 BFGS: 789 17:32:04 -1239.114917 10.845249 BFGS: 790 17:32:05 -1239.533146 11.451152 BFGS: 791 17:32:05 -1239.955600 11.792622 BFGS: 792 17:32:06 -1240.388295 11.875381 BFGS: 793 17:32:06 -1240.826649 11.726273 BFGS: 794 17:32:07 -1241.271902 11.331961 BFGS: 795 17:32:07 -1241.711982 10.731109 BFGS: 796 17:32:08 -1242.146668 9.901340 BFGS: 797 17:32:08 -1242.554102 8.901506 BFGS: 798 17:32:09 -1242.940308 7.661393 BFGS: 799 17:32:09 -1243.270442 6.244561 BFGS: 800 17:32:10 -1243.551416 4.419716 BFGS: 801 17:32:10 -1243.725853 2.520319 BFGS: 802 17:32:11 -1243.779014 2.585021 BFGS: 803 17:32:11 -1243.809596 2.317869 BFGS: 804 17:32:12 -1243.863154 1.890006 BFGS: 805 17:32:12 -1243.897716 1.598617 BFGS: 806 17:32:12 -1243.922301 1.386717 BFGS: 807 17:32:13 -1243.954679 1.032382 BFGS: 808 17:32:13 -1243.976936 0.855519 BFGS: 809 17:32:13 -1243.987824 0.845666 BFGS: 810 17:32:14 -1243.993780 0.805927 BFGS: 811 17:32:14 -1244.001716 0.689793 BFGS: 812 17:32:15 -1244.014467 0.443222 BFGS: 813 17:32:15 -1244.027621 0.373139 BFGS: 814 17:32:16 -1244.033720 0.201845 BFGS: 815 17:32:16 -1244.035050 0.148912 BFGS: 816 17:32:17 -1244.035300 0.138675 BFGS: 817 17:32:17 -1244.035481 0.111521 BFGS: 818 17:32:18 -1244.035623 0.070101 BFGS: 819 17:32:18 -1244.035694 0.031679 BFGS: 820 17:32:19 -1244.035717 0.010006 BFGS: 821 17:32:19 -1244.035721 0.002484 BFGS: 822 17:32:20 -1244.035721 0.000970 BFGS: 823 17:32:20 -1244.035722 0.000155 BFGS: 824 17:32:21 -1244.035722 0.000018 BFGS: 825 17:32:21 -1244.035722 0.000001 BFGS: 826 17:32:21 -1244.035722 0.000000 BFGS: 827 17:32:22 -1244.035722 0.000000 BFGS: 828 17:32:22 -1244.035722 0.000000 BFGS: 829 17:32:22 -1244.035722 0.000000 Minimization converged after 829 steps. Maximum force component: 4.333920212839388e-09 eV/Angstrom Maximum stress component: 1.2910462755732753e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [3.51116387e-01 1.49341014e-31 1.41607893e-30] [6.48883613e-01 5.55026385e-32 0.00000000e+00] [0.00000000e+00 3.51116387e-01 4.48911025e-31] [0.00000000e+00 6.48883613e-01 9.49762169e-31] [1.48883613e-01 5.00000000e-01 5.00000000e-01] [8.51116387e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.48883613e-01 5.00000000e-01] [5.00000000e-01 8.51116387e-01 5.00000000e-01] [9.35273209e-01 5.49219545e-01 8.44222202e-01] [6.47267911e-02 4.50780455e-01 8.44222202e-01] [4.50780455e-01 9.35273209e-01 8.44222202e-01] [5.49219545e-01 6.47267911e-02 8.44222202e-01] [6.47267911e-02 5.49219545e-01 1.55777798e-01] [9.35273209e-01 4.50780455e-01 1.55777798e-01] [5.49219545e-01 9.35273209e-01 1.55777798e-01] [4.50780455e-01 6.47267911e-02 1.55777798e-01] [5.64726791e-01 9.50780455e-01 6.55777798e-01] [4.35273209e-01 4.92195450e-02 6.55777798e-01] [4.92195450e-02 5.64726791e-01 6.55777798e-01] [9.50780455e-01 4.35273209e-01 6.55777798e-01] [4.35273209e-01 9.50780455e-01 3.44222202e-01] [5.64726791e-01 4.92195450e-02 3.44222202e-01] [9.50780455e-01 5.64726791e-01 3.44222202e-01] [4.92195450e-02 4.35273209e-01 3.44222202e-01] [9.00972038e-01 7.15923438e-01 5.15307067e-01] [9.90279620e-02 2.84076562e-01 5.15307067e-01] [2.84076562e-01 9.00972038e-01 5.15307067e-01] [7.15923438e-01 9.90279620e-02 5.15307067e-01] [9.90279620e-02 7.15923438e-01 4.84692933e-01] [9.00972038e-01 2.84076562e-01 4.84692933e-01] [7.15923438e-01 9.00972038e-01 4.84692933e-01] [2.84076562e-01 9.90279620e-02 4.84692933e-01] [5.99027962e-01 7.84076562e-01 9.84692933e-01] [4.00972038e-01 2.15923438e-01 9.84692933e-01] [2.15923438e-01 5.99027962e-01 9.84692933e-01] [7.84076562e-01 4.00972038e-01 9.84692933e-01] [4.00972038e-01 7.84076562e-01 1.53070672e-02] [5.99027962e-01 2.15923438e-01 1.53070672e-02] [7.84076562e-01 5.99027962e-01 1.53070672e-02] [2.15923438e-01 4.00972038e-01 1.53070672e-02]] cellpar = Cell([[10.318952627992587, -6.599608587521226e-36, -3.5480222033626923e-35], [1.46649783148314e-35, 10.318952627992582, -3.63532902908486e-17], [1.319139250020856e-34, -2.204652465077918e-17, 2.4917635093878903]]) forces = [[ 1.62804366e-29 -6.51217465e-29 -1.25801908e-28] [-2.40493269e-63 6.51217465e-29 -4.71757156e-29] [ 6.51217465e-29 -6.51217465e-29 2.29421516e-46] [-4.11619502e-63 3.25608732e-29 -7.86261927e-29] [-2.49748172e-63 4.17399393e-46 -4.71757156e-29] [ 8.32493906e-64 -1.39133131e-46 1.57252385e-29] [ 3.25608732e-29 -3.25608732e-29 6.29009542e-29] [ 2.45120721e-63 -3.25608732e-29 4.71757156e-29] [-1.94287992e-09 -6.51217465e-29 1.57252385e-29] [ 1.94287992e-09 -3.25608732e-29 -7.86261927e-30] [-6.51217465e-29 -1.94287992e-09 6.84469445e-27] [ 2.76116123e-45 1.94287992e-09 -6.84469445e-27] [ 1.94287992e-09 6.51217465e-29 -2.35878578e-29] [-1.94287992e-09 -1.62804366e-29 9.33686038e-30] [ 9.76826197e-29 1.94287992e-09 -6.84272880e-27] [-3.25608732e-29 -1.94287992e-09 6.84076314e-27] [-2.58134211e-10 -2.37581774e-09 5.10657250e-11] [ 2.58134211e-10 2.37581774e-09 5.10657250e-11] [ 2.37581774e-09 -2.58134211e-10 5.10657250e-11] [-2.37581774e-09 2.58134211e-10 5.10657250e-11] [ 2.58134211e-10 -2.37581774e-09 -5.10657250e-11] [-2.58134211e-10 2.37581774e-09 -5.10657250e-11] [-2.37581774e-09 -2.58134211e-10 -5.10657250e-11] [ 2.37581774e-09 2.58134211e-10 -5.10657250e-11] [ 2.58134211e-10 2.37581774e-09 -5.10657250e-11] [-2.58134211e-10 -2.37581774e-09 -5.10657250e-11] [-2.37581774e-09 2.58134211e-10 -5.10657250e-11] [ 2.37581774e-09 -2.58134211e-10 -5.10657250e-11] [-2.58134211e-10 2.37581774e-09 5.10657250e-11] [ 2.58134211e-10 -2.37581774e-09 5.10657250e-11] [ 2.37581774e-09 2.58134211e-10 5.10657250e-11] [-2.37581774e-09 -2.58134211e-10 5.10657250e-11] [-4.33392021e-09 -1.79964788e-09 -1.52318977e-10] [ 4.33392021e-09 1.79964788e-09 -1.52318977e-10] [ 1.79964788e-09 -4.33392021e-09 -1.52318977e-10] [-1.79964788e-09 4.33392021e-09 -1.52318977e-10] [ 4.33392021e-09 -1.79964788e-09 1.52318977e-10] [-4.33392021e-09 1.79964788e-09 1.52318977e-10] [-1.79964788e-09 -4.33392021e-09 1.52318977e-10] [ 1.79964788e-09 4.33392021e-09 1.52318977e-10] [ 4.33392021e-09 1.79964788e-09 1.52318977e-10] [-4.33392021e-09 -1.79964788e-09 1.52318977e-10] [-1.79964788e-09 4.33392021e-09 1.52318977e-10] [ 1.79964788e-09 -4.33392021e-09 1.52318977e-10] [-4.33392021e-09 1.79964788e-09 -1.52318977e-10] [ 4.33392021e-09 -1.79964788e-09 -1.52318977e-10] [ 1.79964788e-09 4.33392021e-09 -1.52318977e-10] [-1.79964788e-09 -4.33392021e-09 -1.52318977e-10]] stress = [ 1.29104628e-10 1.29104628e-10 1.10762682e-10 -3.69248453e-26 9.58755824e-33 -3.06478171e-48] energy per atom = -25.9174108651474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0