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 16:11:31 -158.566854 66.1155 BFGS: 1 16:11:32 -196.739505 31.0063 BFGS: 2 16:11:32 -213.045479 28.6475 BFGS: 3 16:11:32 -226.889833 23.1347 BFGS: 4 16:11:32 -236.826210 20.3166 BFGS: 5 16:11:32 -245.358189 18.8366 BFGS: 6 16:11:32 -253.645507 17.9294 BFGS: 7 16:11:32 -260.335774 16.9670 BFGS: 8 16:11:32 -267.256420 16.7810 BFGS: 9 16:11:32 -273.057291 16.6247 BFGS: 10 16:11:32 -279.244346 16.9932 BFGS: 11 16:11:32 -284.676942 17.1918 BFGS: 12 16:11:32 -289.766423 16.8638 BFGS: 13 16:11:32 -294.896583 14.5957 BFGS: 14 16:11:32 -300.114388 11.3404 BFGS: 15 16:11:32 -302.742483 14.8996 BFGS: 16 16:11:32 -305.977205 19.0969 BFGS: 17 16:11:32 -308.927602 26.7156 BFGS: 18 16:11:32 -313.222000 18.4891 BFGS: 19 16:11:32 -317.625101 10.0304 BFGS: 20 16:11:32 -322.107237 9.4540 BFGS: 21 16:11:32 -326.859692 11.0901 BFGS: 22 16:11:32 -331.932818 12.7939 BFGS: 23 16:11:32 -337.454260 14.5312 BFGS: 24 16:11:32 -343.612982 16.3757 BFGS: 25 16:11:32 -350.703909 19.4487 BFGS: 26 16:11:32 -359.143339 22.0337 BFGS: 27 16:11:32 -368.520544 23.9744 BFGS: 28 16:11:32 -377.320878 25.1085 BFGS: 29 16:11:32 -385.453147 25.6756 BFGS: 30 16:11:32 -392.124833 25.2331 BFGS: 31 16:11:32 -394.797262 24.4166 BFGS: 32 16:11:32 -396.145108 23.9491 BFGS: 33 16:11:32 -397.207753 23.6312 BFGS: 34 16:11:32 -398.165641 23.4058 BFGS: 35 16:11:32 -399.067337 23.2468 BFGS: 36 16:11:32 -399.934768 23.1415 BFGS: 37 16:11:32 -400.779564 23.0795 BFGS: 38 16:11:32 -401.611869 23.0595 BFGS: 39 16:11:32 -402.435970 23.0702 BFGS: 40 16:11:32 -403.260273 23.1275 BFGS: 41 16:11:32 -404.079114 23.1959 BFGS: 42 16:11:32 -404.901668 23.3219 BFGS: 43 16:11:32 -405.725191 23.4727 BFGS: 44 16:11:32 -406.553250 23.6841 BFGS: 45 16:11:32 -407.380653 23.9493 BFGS: 46 16:11:32 -408.193226 24.2912 BFGS: 47 16:11:32 -408.970558 24.7190 BFGS: 48 16:11:32 -409.679288 25.2667 BFGS: 49 16:11:33 -410.301973 25.9717 BFGS: 50 16:11:33 -410.759887 26.6558 BFGS: 51 16:11:33 -411.120994 27.1680 BFGS: 52 16:11:33 -411.459276 27.6501 BFGS: 53 16:11:33 -411.791289 28.0551 BFGS: 54 16:11:33 -412.131802 28.4343 BFGS: 55 16:11:33 -412.476635 28.7787 BFGS: 56 16:11:33 -412.823539 29.1010 BFGS: 57 16:11:33 -413.167854 29.4008 BFGS: 58 16:11:33 -413.505225 29.6822 BFGS: 59 16:11:33 -413.832377 29.9460 BFGS: 60 16:11:33 -414.146206 30.1944 BFGS: 61 16:11:33 -414.444193 30.4289 BFGS: 62 16:11:33 -414.724614 30.6518 BFGS: 63 16:11:33 -414.986484 30.8649 BFGS: 64 16:11:33 -415.229596 31.0703 BFGS: 65 16:11:33 -415.454457 31.2696 BFGS: 66 16:11:33 -415.662209 31.4642 BFGS: 67 16:11:33 -415.854476 31.6547 BFGS: 68 16:11:33 -416.033177 31.8406 BFGS: 69 16:11:33 -416.200327 32.0199 BFGS: 70 16:11:33 -416.357866 32.1895 BFGS: 71 16:11:33 -416.507552 32.3446 BFGS: 72 16:11:33 -416.650933 32.4798 BFGS: 73 16:11:33 -416.789364 32.5890 BFGS: 74 16:11:33 -416.924064 32.6661 BFGS: 75 16:11:33 -417.056156 32.7055 BFGS: 76 16:11:33 -417.186872 32.7026 BFGS: 77 16:11:33 -417.316868 32.6554 BFGS: 78 16:11:33 -417.447234 32.5590 BFGS: 79 16:11:33 -417.578799 32.4121 BFGS: 80 16:11:33 -417.712339 32.2141 BFGS: 81 16:11:33 -417.848178 31.9668 BFGS: 82 16:11:33 -417.987072 31.6682 BFGS: 83 16:11:33 -418.129311 31.3226 BFGS: 84 16:11:33 -418.275085 30.9286 BFGS: 85 16:11:33 -418.424518 30.4883 BFGS: 86 16:11:33 -418.577601 30.0036 BFGS: 87 16:11:33 -418.734219 29.4766 BFGS: 88 16:11:33 -418.894130 28.9096 BFGS: 89 16:11:33 -419.057043 28.3061 BFGS: 90 16:11:33 -419.222043 27.6684 BFGS: 91 16:11:33 -419.388857 26.9990 BFGS: 92 16:11:33 -419.556804 26.3009 BFGS: 93 16:11:34 -419.723999 25.5800 BFGS: 94 16:11:34 -419.890026 24.8316 BFGS: 95 16:11:34 -420.052005 24.0781 BFGS: 96 16:11:34 -420.209644 23.3127 BFGS: 97 16:11:34 -420.359878 22.5452 BFGS: 98 16:11:34 -420.501864 21.7769 BFGS: 99 16:11:34 -420.633635 21.0141 BFGS: 100 16:11:34 -420.754153 20.2627 BFGS: 101 16:11:34 -420.859653 19.5354 BFGS: 102 16:11:34 -420.951192 18.8302 BFGS: 103 16:11:34 -421.028506 18.1514 BFGS: 104 16:11:34 -421.092121 17.5026 BFGS: 105 16:11:34 -421.142939 16.8877 BFGS: 106 16:11:34 -421.182941 16.3052 BFGS: 107 16:11:34 -421.214158 15.7544 BFGS: 108 16:11:34 -421.238714 15.2334 BFGS: 109 16:11:34 -421.258565 14.7393 BFGS: 110 16:11:34 -421.275339 14.2681 BFGS: 111 16:11:34 -421.290281 13.8158 BFGS: 112 16:11:34 -421.304297 13.3783 BFGS: 113 16:11:34 -421.318043 12.9524 BFGS: 114 16:11:34 -421.332021 12.5353 BFGS: 115 16:11:34 -421.347146 12.1246 BFGS: 116 16:11:34 -421.364006 11.7203 BFGS: 117 16:11:34 -421.382951 11.3160 BFGS: 118 16:11:34 -421.404408 10.9134 BFGS: 119 16:11:34 -421.428758 10.5113 BFGS: 120 16:11:34 -421.456189 10.1037 BFGS: 121 16:11:34 -421.487324 9.7008 BFGS: 122 16:11:34 -421.522292 9.2971 BFGS: 123 16:11:34 -421.561398 8.8918 BFGS: 124 16:11:34 -421.604720 8.4849 BFGS: 125 16:11:34 -421.652539 8.0759 BFGS: 126 16:11:34 -421.705102 7.6645 BFGS: 127 16:11:34 -421.762653 7.2505 BFGS: 128 16:11:34 -421.825608 6.8334 BFGS: 129 16:11:34 -421.894443 6.4130 BFGS: 130 16:11:34 -421.969017 5.9889 BFGS: 131 16:11:34 -422.049306 5.5609 BFGS: 132 16:11:34 -422.135426 5.1288 BFGS: 133 16:11:34 -422.227834 4.6921 BFGS: 134 16:11:35 -422.327221 4.2506 BFGS: 135 16:11:35 -422.432739 3.8037 BFGS: 136 16:11:35 -422.544332 3.3506 BFGS: 137 16:11:35 -422.662274 2.8909 BFGS: 138 16:11:35 -422.786570 2.4237 BFGS: 139 16:11:35 -422.916946 1.9500 BFGS: 140 16:11:35 -423.053354 1.4679 BFGS: 141 16:11:35 -423.195676 1.2090 BFGS: 142 16:11:35 -423.343742 1.2784 BFGS: 143 16:11:35 -423.498104 1.3486 BFGS: 144 16:11:35 -423.658026 1.4193 BFGS: 145 16:11:35 -423.823294 1.4908 BFGS: 146 16:11:35 -423.993713 1.6288 BFGS: 147 16:11:35 -424.169098 2.1838 BFGS: 148 16:11:35 -424.349239 2.7514 BFGS: 149 16:11:35 -424.533910 3.3321 BFGS: 150 16:11:35 -424.722870 3.9265 BFGS: 151 16:11:35 -424.915858 4.5351 BFGS: 152 16:11:35 -425.112602 5.1586 BFGS: 153 16:11:35 -425.312896 5.7972 BFGS: 154 16:11:35 -425.516320 6.4518 BFGS: 155 16:11:35 -425.722509 7.1230 BFGS: 156 16:11:35 -425.931456 7.8094 BFGS: 157 16:11:35 -426.142930 8.5148 BFGS: 158 16:11:35 -426.356008 9.2387 BFGS: 159 16:11:35 -426.570224 9.9818 BFGS: 160 16:11:35 -426.785505 10.7448 BFGS: 161 16:11:35 -427.001261 11.5277 BFGS: 162 16:11:35 -427.217099 12.3319 BFGS: 163 16:11:35 -427.433310 13.1575 BFGS: 164 16:11:35 -427.647983 14.0062 BFGS: 165 16:11:35 -427.860698 14.8785 BFGS: 166 16:11:35 -428.070938 15.7746 BFGS: 167 16:11:35 -428.277959 16.6955 BFGS: 168 16:11:35 -428.481152 17.6421 BFGS: 169 16:11:35 -428.679938 18.6151 BFGS: 170 16:11:36 -428.873935 19.6146 BFGS: 171 16:11:36 -429.062173 20.6422 BFGS: 172 16:11:36 -429.244016 21.6986 BFGS: 173 16:11:36 -429.418824 22.7847 BFGS: 174 16:11:36 -429.585989 23.9012 BFGS: 175 16:11:36 -429.744946 25.0491 BFGS: 176 16:11:36 -429.895198 26.2292 BFGS: 177 16:11:36 -430.036350 27.4427 BFGS: 178 16:11:36 -430.168133 28.6903 BFGS: 179 16:11:36 -430.290571 29.9730 BFGS: 180 16:11:36 -430.404192 31.2831 BFGS: 181 16:11:36 -430.508689 32.6400 BFGS: 182 16:11:36 -430.604640 34.0350 BFGS: 183 16:11:36 -430.693013 35.4692 BFGS: 184 16:11:36 -430.774876 36.9436 BFGS: 185 16:11:36 -430.850979 38.4600 BFGS: 186 16:11:36 -430.922595 40.0205 BFGS: 187 16:11:36 -430.990915 41.6260 BFGS: 188 16:11:36 -431.056962 43.2770 BFGS: 189 16:11:36 -431.121861 44.9769 BFGS: 190 16:11:36 -431.185769 46.7115 BFGS: 191 16:11:36 -431.247204 48.4760 BFGS: 192 16:11:36 -431.298562 49.5945 BFGS: 193 16:11:36 -431.336464 49.7346 BFGS: 194 16:11:36 -431.365440 49.0571 BFGS: 195 16:11:36 -431.384786 48.0251 BFGS: 196 16:11:36 -431.395442 47.1884 BFGS: 197 16:11:36 -431.400801 46.6398 BFGS: 198 16:11:36 -431.403391 46.4487 BFGS: 199 16:11:36 -431.405288 46.4929 BFGS: 200 16:11:36 -431.406490 46.7271 BFGS: 201 16:11:36 -431.407367 47.0416 BFGS: 202 16:11:36 -431.407812 47.3552 BFGS: 203 16:11:37 -431.407973 47.4016 BFGS: 204 16:11:37 -431.408624 47.5483 BFGS: 205 16:11:37 -431.409227 47.6168 BFGS: 206 16:11:37 -431.411516 47.7642 BFGS: 207 16:11:37 -431.416722 47.9650 BFGS: 208 16:11:37 -431.430707 48.2813 BFGS: 209 16:11:37 -431.466021 48.8726 BFGS: 210 16:11:37 -431.549204 49.5395 BFGS: 211 16:11:37 -431.690402 50.0857 BFGS: 212 16:11:37 -431.888082 50.4938 BFGS: 213 16:11:37 -432.135985 50.7916 BFGS: 214 16:11:37 -432.413615 51.0639 BFGS: 215 16:11:37 -432.733702 51.2118 BFGS: 216 16:11:37 -433.082551 51.2963 BFGS: 217 16:11:37 -433.455622 51.3294 BFGS: 218 16:11:37 -433.849827 51.3276 BFGS: 219 16:11:37 -434.258716 51.2988 BFGS: 220 16:11:37 -434.676132 51.2708 BFGS: 221 16:11:37 -435.118679 51.1659 BFGS: 222 16:11:37 -435.574553 51.0357 BFGS: 223 16:11:37 -436.042932 50.8815 BFGS: 224 16:11:37 -436.522572 50.7066 BFGS: 225 16:11:37 -437.012557 50.5133 BFGS: 226 16:11:37 -437.512085 50.3033 BFGS: 227 16:11:37 -438.020444 50.0783 BFGS: 228 16:11:37 -438.536992 49.8396 BFGS: 229 16:11:37 -439.061143 49.5887 BFGS: 230 16:11:37 -439.592843 49.3268 BFGS: 231 16:11:37 -440.102174 49.1708 BFGS: 232 16:11:37 -440.626684 48.9684 BFGS: 233 16:11:37 -441.165193 48.7277 BFGS: 234 16:11:38 -441.718936 48.4407 BFGS: 235 16:11:38 -442.278453 48.1444 BFGS: 236 16:11:38 -442.843981 47.8562 BFGS: 237 16:11:38 -443.389826 47.6359 BFGS: 238 16:11:38 -443.962892 47.3249 BFGS: 239 16:11:38 -444.537876 47.0166 BFGS: 240 16:11:38 -445.118966 46.6977 BFGS: 241 16:11:38 -445.691148 46.4182 BFGS: 242 16:11:38 -446.278777 46.0934 BFGS: 243 16:11:38 -446.866628 45.7758 BFGS: 244 16:11:38 -447.459146 45.4507 BFGS: 245 16:11:38 -448.053145 45.1289 BFGS: 246 16:11:38 -448.643627 44.8277 BFGS: 247 16:11:38 -449.234822 44.5400 BFGS: 248 16:11:38 -449.826092 44.2518 BFGS: 249 16:11:38 -450.427424 43.9354 BFGS: 250 16:11:38 -451.029530 43.6230 BFGS: 251 16:11:38 -451.632517 43.3160 BFGS: 252 16:11:38 -452.223628 43.0575 BFGS: 253 16:11:38 -452.827710 42.7543 BFGS: 254 16:11:38 -453.420052 42.5041 BFGS: 255 16:11:38 -454.022839 42.2276 BFGS: 256 16:11:38 -454.604724 42.0249 BFGS: 257 16:11:38 -455.217078 41.7332 BFGS: 258 16:11:38 -455.823438 41.4604 BFGS: 259 16:11:38 -456.414054 41.2587 BFGS: 260 16:11:38 -457.007168 41.0540 BFGS: 261 16:11:38 -457.622879 40.7967 BFGS: 262 16:11:38 -458.220090 40.5948 BFGS: 263 16:11:39 -458.813371 40.4190 BFGS: 264 16:11:39 -459.415481 40.2225 BFGS: 265 16:11:39 -460.017125 40.0381 BFGS: 266 16:11:39 -460.634170 39.8144 BFGS: 267 16:11:39 -461.250369 39.6034 BFGS: 268 16:11:39 -461.862812 39.4120 BFGS: 269 16:11:39 -462.484844 39.2036 BFGS: 270 16:11:39 -463.092742 39.0494 BFGS: 271 16:11:39 -463.705477 38.8930 BFGS: 272 16:11:39 -464.314544 38.7547 BFGS: 273 16:11:39 -464.944891 38.5699 BFGS: 274 16:11:39 -465.564534 38.4243 BFGS: 275 16:11:39 -466.174660 38.3230 BFGS: 276 16:11:39 -466.797878 38.1930 BFGS: 277 16:11:39 -467.429380 38.0538 BFGS: 278 16:11:39 -468.059728 37.9310 BFGS: 279 16:11:39 -468.687672 37.8238 BFGS: 280 16:11:39 -469.330709 37.6874 BFGS: 281 16:11:39 -469.974871 37.5577 BFGS: 282 16:11:39 -470.629801 37.4114 BFGS: 283 16:11:39 -471.285838 37.2718 BFGS: 284 16:11:39 -471.950034 37.1234 BFGS: 285 16:11:39 -472.614562 36.9843 BFGS: 286 16:11:39 -473.290164 36.8305 BFGS: 287 16:11:39 -473.968267 36.6837 BFGS: 288 16:11:39 -474.686797 36.4572 BFGS: 289 16:11:39 -475.366284 36.3390 BFGS: 290 16:11:40 -476.050512 36.2192 BFGS: 291 16:11:40 -476.729888 36.1184 BFGS: 292 16:11:40 -477.412027 36.0134 BFGS: 293 16:11:40 -478.095778 35.9032 BFGS: 294 16:11:40 -478.781906 35.7754 BFGS: 295 16:11:40 -479.485999 35.5667 BFGS: 296 16:11:40 -481.050380 33.6612 BFGS: 297 16:11:40 -482.235329 32.5516 BFGS: 298 16:11:40 -483.652230 30.9574 BFGS: 299 16:11:40 -486.170668 27.3398 BFGS: 300 16:11:40 -488.308138 24.4537 BFGS: 301 16:11:40 -490.215902 22.0053 BFGS: 302 16:11:40 -491.902990 19.9647 BFGS: 303 16:11:40 -493.453506 18.1832 BFGS: 304 16:11:40 -494.946160 16.5352 BFGS: 305 16:11:40 -496.282815 15.2256 BFGS: 306 16:11:40 -497.587907 15.8682 BFGS: 307 16:11:40 -498.798698 16.5720 BFGS: 308 16:11:40 -500.031623 17.1182 BFGS: 309 16:11:40 -501.122700 17.8749 BFGS: 310 16:11:40 -502.392455 18.1134 BFGS: 311 16:11:40 -503.422658 18.8554 BFGS: 312 16:11:40 -504.662202 18.9645 BFGS: 313 16:11:40 -505.694354 19.5618 BFGS: 314 16:11:40 -506.864419 19.6772 BFGS: 315 16:11:40 -507.871690 20.1916 BFGS: 316 16:11:41 -509.843215 18.3539 BFGS: 317 16:11:41 -511.147497 18.1640 BFGS: 318 16:11:41 -512.504906 17.8143 BFGS: 319 16:11:41 -513.885942 17.5194 BFGS: 320 16:11:41 -515.353584 17.2439 BFGS: 321 16:11:41 -516.917434 16.9778 BFGS: 322 16:11:41 -518.538946 16.7552 BFGS: 323 16:11:41 -520.212150 16.5566 BFGS: 324 16:11:41 -521.927788 16.3816 BFGS: 325 16:11:41 -523.676540 16.2245 BFGS: 326 16:11:41 -525.456807 16.0766 BFGS: 327 16:11:41 -527.266869 15.9335 BFGS: 328 16:11:41 -529.111690 15.7854 BFGS: 329 16:11:41 -530.985635 15.6385 BFGS: 330 16:11:41 -532.890227 15.4876 BFGS: 331 16:11:41 -534.817604 15.3417 BFGS: 332 16:11:41 -536.766977 15.1993 BFGS: 333 16:11:41 -538.741918 15.0532 BFGS: 334 16:11:41 -540.738392 14.9086 BFGS: 335 16:11:41 -542.757477 14.7638 BFGS: 336 16:11:41 -544.800806 14.6144 BFGS: 337 16:11:41 -546.866927 14.4564 BFGS: 338 16:11:41 -548.951966 14.3028 BFGS: 339 16:11:42 -551.055139 14.1507 BFGS: 340 16:11:42 -553.178195 13.9922 BFGS: 341 16:11:42 -555.313583 13.8354 BFGS: 342 16:11:42 -557.460390 13.6806 BFGS: 343 16:11:42 -559.623018 13.5193 BFGS: 344 16:11:42 -561.791216 13.3626 BFGS: 345 16:11:42 -563.963091 13.2131 BFGS: 346 16:11:42 -566.138267 13.0629 BFGS: 347 16:11:42 -568.317226 12.9072 BFGS: 348 16:11:42 -570.489801 12.7970 BFGS: 349 16:11:42 -572.652543 12.8453 BFGS: 350 16:11:42 -574.804346 12.8642 BFGS: 351 16:11:42 -576.936837 12.8700 BFGS: 352 16:11:42 -579.053110 12.8500 BFGS: 353 16:11:42 -581.158044 12.8248 BFGS: 354 16:11:42 -583.248672 12.7589 BFGS: 355 16:11:42 -585.325279 12.6682 BFGS: 356 16:11:42 -587.384370 12.5526 BFGS: 357 16:11:42 -589.422489 12.4111 BFGS: 358 16:11:42 -591.435967 12.2425 BFGS: 359 16:11:42 -593.420894 12.0457 BFGS: 360 16:11:42 -595.373137 11.8195 BFGS: 361 16:11:43 -597.288769 11.5726 BFGS: 362 16:11:43 -599.162604 11.3060 BFGS: 363 16:11:43 -600.990378 10.9875 BFGS: 364 16:11:43 -602.770281 10.6342 BFGS: 365 16:11:43 -604.494226 10.2468 BFGS: 366 16:11:43 -606.160016 9.8412 BFGS: 367 16:11:43 -607.759937 9.3823 BFGS: 368 16:11:43 -609.290762 8.8836 BFGS: 369 16:11:43 -610.747752 8.3472 BFGS: 370 16:11:43 -612.124953 7.7751 BFGS: 371 16:11:43 -613.417416 7.1791 BFGS: 372 16:11:43 -614.620395 6.5217 BFGS: 373 16:11:43 -615.730003 5.8280 BFGS: 374 16:11:43 -616.740725 5.0996 BFGS: 375 16:11:43 -617.647623 4.3300 BFGS: 376 16:11:43 -618.446112 3.9407 BFGS: 377 16:11:43 -619.132128 3.6200 BFGS: 378 16:11:43 -619.700456 3.2601 BFGS: 379 16:11:43 -620.146277 2.8547 BFGS: 380 16:11:44 -620.463462 2.3896 BFGS: 381 16:11:44 -620.646192 1.8248 BFGS: 382 16:11:44 -620.694542 1.3682 BFGS: 383 16:11:44 -620.714203 1.1003 BFGS: 384 16:11:44 -620.739929 0.6298 BFGS: 385 16:11:44 -620.746600 0.5785 BFGS: 386 16:11:44 -620.750653 0.6173 BFGS: 387 16:11:44 -620.752808 0.6949 BFGS: 388 16:11:44 -620.754133 0.7391 BFGS: 389 16:11:44 -620.754998 0.7330 BFGS: 390 16:11:44 -620.755802 0.7005 BFGS: 391 16:11:44 -620.756449 0.6592 BFGS: 392 16:11:44 -620.756985 0.6203 BFGS: 393 16:11:44 -620.757282 0.6215 BFGS: 394 16:11:44 -620.757523 0.6242 BFGS: 395 16:11:44 -620.757837 0.6272 BFGS: 396 16:11:44 -620.758491 0.6296 BFGS: 397 16:11:44 -620.759941 0.6274 BFGS: 398 16:11:44 -620.763246 0.6145 BFGS: 399 16:11:45 -620.770379 0.8123 BFGS: 400 16:11:45 -620.783402 1.0893 BFGS: 401 16:11:45 -620.798884 1.2536 BFGS: 402 16:11:45 -620.808846 1.1144 BFGS: 403 16:11:45 -620.812094 0.8709 BFGS: 404 16:11:45 -620.812390 0.7911 BFGS: 405 16:11:45 -620.812497 0.7899 BFGS: 406 16:11:45 -620.812550 0.7946 BFGS: 407 16:11:45 -620.812565 0.7968 BFGS: 408 16:11:45 -620.812582 0.8013 BFGS: 409 16:11:45 -620.812590 0.8026 BFGS: 410 16:11:45 -620.812641 0.8084 BFGS: 411 16:11:45 -620.812745 0.8157 BFGS: 412 16:11:45 -620.813046 0.8299 BFGS: 413 16:11:45 -620.813811 0.8545 BFGS: 414 16:11:45 -620.815878 0.9022 BFGS: 415 16:11:45 -620.821511 1.0010 BFGS: 416 16:11:45 -620.838185 1.2369 BFGS: 417 16:11:45 -620.877496 1.6768 BFGS: 418 16:11:46 -620.922174 2.1000 BFGS: 419 16:11:46 -620.969636 2.5150 BFGS: 420 16:11:46 -621.017509 2.9272 BFGS: 421 16:11:46 -621.065009 3.3315 BFGS: 422 16:11:46 -621.111285 3.7226 BFGS: 423 16:11:46 -621.156164 4.1008 BFGS: 424 16:11:46 -621.199733 4.4653 BFGS: 425 16:11:46 -621.242376 4.8165 BFGS: 426 16:11:46 -621.283925 5.1513 BFGS: 427 16:11:46 -621.324679 5.4806 BFGS: 428 16:11:46 -621.364993 5.7959 BFGS: 429 16:11:46 -621.404886 6.0990 BFGS: 430 16:11:46 -621.445310 6.3957 BFGS: 431 16:11:46 -621.485529 6.6759 BFGS: 432 16:11:46 -621.526514 6.9986 BFGS: 433 16:11:46 -621.568730 7.3179 BFGS: 434 16:11:46 -621.611783 7.6233 BFGS: 435 16:11:46 -621.656534 7.9107 BFGS: 436 16:11:46 -621.702840 8.2053 BFGS: 437 16:11:47 -621.751020 8.4893 BFGS: 438 16:11:47 -621.801942 8.7691 BFGS: 439 16:11:47 -621.853077 9.0331 BFGS: 440 16:11:47 -621.906842 9.3002 BFGS: 441 16:11:47 -621.963002 9.5528 BFGS: 442 16:11:47 -622.021488 9.7926 BFGS: 443 16:11:47 -622.080920 10.0336 BFGS: 444 16:11:47 -622.142876 10.2765 BFGS: 445 16:11:47 -622.206412 10.5107 BFGS: 446 16:11:47 -622.273087 10.7310 BFGS: 447 16:11:47 -622.340344 10.9509 BFGS: 448 16:11:47 -622.409629 11.1757 BFGS: 449 16:11:47 -622.480595 11.3925 BFGS: 450 16:11:47 -622.553969 11.5984 BFGS: 451 16:11:47 -622.628798 11.8084 BFGS: 452 16:11:47 -622.705707 12.0144 BFGS: 453 16:11:47 -622.784667 12.2166 BFGS: 454 16:11:47 -622.865663 12.4143 BFGS: 455 16:11:47 -622.949075 12.6089 BFGS: 456 16:11:48 -623.033322 12.7898 BFGS: 457 16:11:48 -623.119865 12.9715 BFGS: 458 16:11:48 -623.208163 13.1530 BFGS: 459 16:11:48 -623.298878 13.3283 BFGS: 460 16:11:48 -623.391111 13.5037 BFGS: 461 16:11:48 -623.485500 13.6775 BFGS: 462 16:11:48 -623.581649 13.8420 BFGS: 463 16:11:48 -623.679404 14.0082 BFGS: 464 16:11:48 -623.779849 14.1714 BFGS: 465 16:11:48 -623.875629 14.2836 BFGS: 466 16:11:48 -623.982734 14.4553 BFGS: 467 16:11:48 -624.087971 14.5919 BFGS: 468 16:11:48 -624.196599 14.7295 BFGS: 469 16:11:48 -624.308546 14.8687 BFGS: 470 16:11:48 -624.423521 14.9993 BFGS: 471 16:11:48 -624.542134 15.1352 BFGS: 472 16:11:48 -624.662337 15.2543 BFGS: 473 16:11:48 -624.786967 15.3884 BFGS: 474 16:11:48 -624.913092 15.5006 BFGS: 475 16:11:48 -625.043421 15.6296 BFGS: 476 16:11:49 -625.176443 15.7389 BFGS: 477 16:11:49 -625.313386 15.8575 BFGS: 478 16:11:49 -625.451690 15.9601 BFGS: 479 16:11:49 -625.593919 16.0749 BFGS: 480 16:11:49 -625.739698 16.1790 BFGS: 481 16:11:49 -625.889001 16.2867 BFGS: 482 16:11:49 -626.042079 16.3875 BFGS: 483 16:11:49 -626.198899 16.4893 BFGS: 484 16:11:49 -626.359693 16.5862 BFGS: 485 16:11:49 -626.524489 16.6826 BFGS: 486 16:11:49 -626.693509 16.7775 BFGS: 487 16:11:49 -626.866364 16.8672 BFGS: 488 16:11:49 -627.043921 16.9569 BFGS: 489 16:11:49 -627.226027 17.0429 BFGS: 490 16:11:49 -627.412988 17.1276 BFGS: 491 16:11:49 -627.604966 17.2095 BFGS: 492 16:11:49 -627.802255 17.2919 BFGS: 493 16:11:49 -628.004119 17.3679 BFGS: 494 16:11:49 -628.212661 17.4442 BFGS: 495 16:11:49 -628.426697 17.5174 BFGS: 496 16:11:49 -628.647239 17.5885 BFGS: 497 16:11:50 -628.874224 17.6576 BFGS: 498 16:11:50 -629.108199 17.7176 BFGS: 499 16:11:50 -629.349684 17.7850 BFGS: 500 16:11:50 -629.597478 17.8461 BFGS: 501 16:11:50 -629.854201 17.9028 BFGS: 502 16:11:50 -630.118399 17.9595 BFGS: 503 16:11:50 -630.390359 18.0134 BFGS: 504 16:11:50 -630.672635 18.0685 BFGS: 505 16:11:50 -630.964468 18.1191 BFGS: 506 16:11:50 -631.267094 18.1688 BFGS: 507 16:11:50 -631.580813 18.2152 BFGS: 508 16:11:50 -631.906509 18.2614 BFGS: 509 16:11:50 -632.243280 18.2849 BFGS: 510 16:11:50 -632.593143 18.3257 BFGS: 511 16:11:50 -632.955571 18.3605 BFGS: 512 16:11:50 -633.334157 18.4007 BFGS: 513 16:11:50 -633.728059 18.4322 BFGS: 514 16:11:50 -634.136232 18.4561 BFGS: 515 16:11:50 -634.562544 18.4798 BFGS: 516 16:11:50 -635.008862 18.5088 BFGS: 517 16:11:51 -635.469099 18.5203 BFGS: 518 16:11:51 -635.958840 18.5422 BFGS: 519 16:11:51 -636.465828 18.5518 BFGS: 520 16:11:51 -637.002620 18.5653 BFGS: 521 16:11:51 -637.558296 18.5642 BFGS: 522 16:11:51 -638.148862 18.5626 BFGS: 523 16:11:51 -638.765402 18.5581 BFGS: 524 16:11:51 -639.415433 18.5496 BFGS: 525 16:11:51 -640.100313 18.5429 BFGS: 526 16:11:51 -640.824334 18.5230 BFGS: 527 16:11:51 -641.588860 18.4994 BFGS: 528 16:11:51 -642.399326 18.4659 BFGS: 529 16:11:51 -643.255231 18.4303 BFGS: 530 16:11:51 -644.166554 18.3791 BFGS: 531 16:11:51 -645.131662 18.3171 BFGS: 532 16:11:51 -646.161831 18.2422 BFGS: 533 16:11:51 -647.256642 18.1525 BFGS: 534 16:11:51 -648.429158 18.0459 BFGS: 535 16:11:51 -649.680581 17.9181 BFGS: 536 16:11:51 -651.026356 17.7660 BFGS: 537 16:11:52 -652.469839 17.5828 BFGS: 538 16:11:52 -654.031264 17.3836 BFGS: 539 16:11:52 -655.707744 17.1163 BFGS: 540 16:11:52 -657.553451 16.7890 BFGS: 541 16:11:52 -659.531614 16.3777 BFGS: 542 16:11:52 -661.726148 15.8552 BFGS: 543 16:11:52 -663.979433 15.2223 BFGS: 544 16:11:52 -666.046162 14.5446 BFGS: 545 16:11:52 -667.932696 13.8153 BFGS: 546 16:11:52 -669.666343 13.0365 BFGS: 547 16:11:52 -671.248799 12.2107 BFGS: 548 16:11:52 -672.706056 11.3493 BFGS: 549 16:11:52 -674.026682 10.4131 BFGS: 550 16:11:52 -675.250095 9.4914 BFGS: 551 16:11:52 -676.334681 8.4404 BFGS: 552 16:11:52 -677.362380 7.4941 BFGS: 553 16:11:52 -678.235539 6.2799 BFGS: 554 16:11:52 -679.088419 5.2779 BFGS: 555 16:11:53 -679.842989 4.0684 BFGS: 556 16:11:53 -680.593889 2.9256 BFGS: 557 16:11:53 -681.378824 2.3600 BFGS: 558 16:11:53 -682.267167 3.0167 BFGS: 559 16:11:53 -683.877791 4.5257 BFGS: 560 16:11:53 -685.977102 6.0953 BFGS: 561 16:11:53 -688.632449 7.6266 BFGS: 562 16:11:53 -691.812477 8.9172 BFGS: 563 16:11:53 -695.459957 9.8856 BFGS: 564 16:11:53 -699.499905 10.4519 BFGS: 565 16:11:53 -703.864488 10.5703 BFGS: 566 16:11:53 -708.517060 10.2006 BFGS: 567 16:11:53 -712.955068 9.1184 BFGS: 568 16:11:53 -716.897134 7.4582 BFGS: 569 16:11:53 -720.144696 7.6627 BFGS: 570 16:11:53 -722.663124 7.8219 BFGS: 571 16:11:53 -724.326056 7.8706 BFGS: 572 16:11:53 -725.207519 7.8472 BFGS: 573 16:11:54 -725.869978 7.8014 BFGS: 574 16:11:54 -726.448577 7.7405 BFGS: 575 16:11:54 -726.988527 7.6660 BFGS: 576 16:11:54 -727.508442 7.5781 BFGS: 577 16:11:54 -728.019866 7.4740 BFGS: 578 16:11:54 -728.527317 7.3524 BFGS: 579 16:11:54 -729.033611 7.2111 BFGS: 580 16:11:54 -729.540154 7.0478 BFGS: 581 16:11:54 -730.047484 6.8596 BFGS: 582 16:11:54 -730.555534 6.6433 BFGS: 583 16:11:54 -731.063735 6.3954 BFGS: 584 16:11:54 -731.570992 6.1118 BFGS: 585 16:11:54 -732.075575 5.7874 BFGS: 586 16:11:54 -732.574900 5.4165 BFGS: 587 16:11:54 -733.065368 4.9924 BFGS: 588 16:11:54 -733.540311 4.5092 BFGS: 589 16:11:54 -733.994326 3.9534 BFGS: 590 16:11:55 -734.415645 3.3162 BFGS: 591 16:11:55 -734.788932 2.5869 BFGS: 592 16:11:55 -735.094173 1.7517 BFGS: 593 16:11:55 -735.304297 0.8043 BFGS: 594 16:11:55 -735.388045 0.7039 BFGS: 595 16:11:55 -735.393066 0.6928 BFGS: 596 16:11:55 -735.403233 0.7293 BFGS: 597 16:11:55 -735.407583 0.7691 BFGS: 598 16:11:55 -735.426020 0.9696 BFGS: 599 16:11:55 -735.444098 1.1889 BFGS: 600 16:11:55 -735.459750 1.3791 BFGS: 601 16:11:55 -735.466151 1.4445 BFGS: 602 16:11:55 -735.471476 1.4744 BFGS: 603 16:11:55 -735.480387 1.5018 BFGS: 604 16:11:55 -735.495534 1.5651 BFGS: 605 16:11:55 -735.510936 1.6311 BFGS: 606 16:11:55 -735.526530 1.6903 BFGS: 607 16:11:55 -735.543030 1.7311 BFGS: 608 16:11:56 -735.604015 1.6109 BFGS: 609 16:11:56 -735.689085 1.4053 BFGS: 610 16:11:56 -735.786318 1.4235 BFGS: 611 16:11:56 -735.888520 1.4201 BFGS: 612 16:11:56 -735.995288 1.4124 BFGS: 613 16:11:56 -736.105757 1.3961 BFGS: 614 16:11:56 -736.219609 1.3585 BFGS: 615 16:11:56 -736.334218 1.3061 BFGS: 616 16:11:56 -736.448762 1.2373 BFGS: 617 16:11:56 -736.562121 1.1495 BFGS: 618 16:11:56 -736.674405 1.1135 BFGS: 619 16:11:56 -736.785769 1.1282 BFGS: 620 16:11:56 -736.896086 1.1379 BFGS: 621 16:11:56 -737.005123 1.1399 BFGS: 622 16:11:56 -737.112453 1.1359 BFGS: 623 16:11:56 -737.217481 1.1162 BFGS: 624 16:11:56 -737.319465 1.0840 BFGS: 625 16:11:56 -737.417787 1.0367 BFGS: 626 16:11:57 -737.511053 0.9783 BFGS: 627 16:11:57 -737.599089 0.9083 BFGS: 628 16:11:57 -737.679993 0.8206 BFGS: 629 16:11:57 -737.752480 0.7208 BFGS: 630 16:11:57 -737.814869 0.6140 BFGS: 631 16:11:57 -737.865786 0.6094 BFGS: 632 16:11:57 -737.904147 0.6937 BFGS: 633 16:11:57 -737.930240 0.7784 BFGS: 634 16:11:57 -737.944691 0.8256 BFGS: 635 16:11:57 -737.949726 0.9590 BFGS: 636 16:11:57 -737.950182 0.9032 BFGS: 637 16:11:57 -737.950604 0.9385 BFGS: 638 16:11:57 -737.950678 0.9514 BFGS: 639 16:11:57 -737.950751 0.9659 BFGS: 640 16:11:57 -737.950815 0.9727 BFGS: 641 16:11:57 -737.951030 0.9871 BFGS: 642 16:11:57 -737.951545 1.0059 BFGS: 643 16:11:57 -737.952940 1.0340 BFGS: 644 16:11:58 -737.956476 1.0676 BFGS: 645 16:11:58 -737.965833 1.0837 BFGS: 646 16:11:58 -737.982948 1.0726 BFGS: 647 16:11:58 -738.002049 1.0371 BFGS: 648 16:11:58 -738.024684 1.1199 BFGS: 649 16:11:58 -738.158538 1.1985 BFGS: 650 16:11:58 -738.345454 1.6969 BFGS: 651 16:11:58 -738.710446 2.1185 BFGS: 652 16:11:58 -739.302850 2.5016 BFGS: 653 16:11:58 -740.081245 2.8488 BFGS: 654 16:11:58 -740.856574 2.7032 BFGS: 655 16:11:58 -741.231655 2.6366 BFGS: 656 16:11:58 -741.354318 2.1487 BFGS: 657 16:11:58 -741.506837 1.9725 BFGS: 658 16:11:58 -741.615854 2.0773 BFGS: 659 16:11:58 -741.788055 2.0407 BFGS: 660 16:11:58 -741.925817 1.4272 BFGS: 661 16:11:58 -741.980438 0.6972 BFGS: 662 16:11:59 -741.998340 0.5781 BFGS: 663 16:11:59 -742.004265 0.4809 BFGS: 664 16:11:59 -742.010150 0.3407 BFGS: 665 16:11:59 -742.017819 0.3526 BFGS: 666 16:11:59 -742.026551 0.3136 BFGS: 667 16:11:59 -742.031536 0.1403 BFGS: 668 16:11:59 -742.032381 0.0306 BFGS: 669 16:11:59 -742.032454 0.0025 BFGS: 670 16:11:59 -742.032456 0.0008 BFGS: 671 16:11:59 -742.032456 0.0001 BFGS: 672 16:11:59 -742.032456 0.0000 BFGS: 673 16:11:59 -742.032456 0.0000 BFGS: 674 16:11:59 -742.032456 0.0000 BFGS: 675 16:11:59 -742.032456 0.0000 BFGS: 676 16:11:59 -742.032456 0.0000 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