element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 10:26:39 592.651748 245.7035 BFGS: 1 10:26:39 382.845747 165.8440 BFGS: 2 10:26:39 244.249895 160.4884 BFGS: 3 10:26:39 223.144260 157.7536 BFGS: 4 10:26:39 204.012586 155.0806 BFGS: 5 10:26:39 185.514577 152.4550 BFGS: 6 10:26:39 167.418295 149.8735 BFGS: 7 10:26:39 149.667240 147.3349 BFGS: 8 10:26:39 132.235896 144.8394 BFGS: 9 10:26:40 115.097900 142.3833 BFGS: 10 10:26:40 98.244590 139.9668 BFGS: 11 10:26:40 81.653410 137.5892 BFGS: 12 10:26:40 65.305273 135.2494 BFGS: 13 10:26:40 49.182896 132.9466 BFGS: 14 10:26:40 34.552334 130.8625 BFGS: 15 10:26:40 21.373083 128.9913 BFGS: 16 10:26:40 9.389244 127.2967 BFGS: 17 10:26:40 -1.583542 125.7485 BFGS: 18 10:26:40 -11.652446 124.3455 BFGS: 19 10:26:40 -20.988163 123.0456 BFGS: 20 10:26:40 -29.688160 121.8403 BFGS: 21 10:26:40 -37.836225 120.7214 BFGS: 22 10:26:40 -45.501792 119.6693 BFGS: 23 10:26:40 -52.744852 118.6958 BFGS: 24 10:26:41 -59.618332 117.7557 BFGS: 25 10:26:41 -66.163483 116.8692 BFGS: 26 10:26:41 -72.421270 116.0219 BFGS: 27 10:26:41 -78.422535 115.2118 BFGS: 28 10:26:41 -84.197067 114.4334 BFGS: 29 10:26:41 -89.770847 113.6820 BFGS: 30 10:26:41 -95.166804 112.9540 BFGS: 31 10:26:41 -100.405308 112.2460 BFGS: 32 10:26:41 -105.504558 111.5550 BFGS: 33 10:26:41 -110.480899 110.8782 BFGS: 34 10:26:41 -115.349085 110.2132 BFGS: 35 10:26:41 -120.123096 109.5452 BFGS: 36 10:26:41 -124.788956 108.9061 BFGS: 37 10:26:41 -129.387491 108.2681 BFGS: 38 10:26:41 -133.926892 107.6330 BFGS: 39 10:26:41 -138.416441 106.9994 BFGS: 40 10:26:42 -142.853416 106.3695 BFGS: 41 10:26:42 -147.257581 105.7385 BFGS: 42 10:26:42 -151.635663 105.1058 BFGS: 43 10:26:42 -155.994227 104.4707 BFGS: 44 10:26:42 -160.339474 103.8328 BFGS: 45 10:26:42 -164.683895 103.1886 BFGS: 46 10:26:42 -169.023261 102.5409 BFGS: 47 10:26:42 -173.364029 101.8876 BFGS: 48 10:26:42 -177.700679 101.2381 BFGS: 49 10:26:42 -182.057907 100.5664 BFGS: 50 10:26:42 -186.424011 99.8932 BFGS: 51 10:26:42 -190.806708 99.2130 BFGS: 52 10:26:42 -195.113589 98.5395 BFGS: 53 10:26:42 -199.336917 97.8742 BFGS: 54 10:26:42 -203.482773 97.2168 BFGS: 55 10:26:43 -207.556996 96.5666 BFGS: 56 10:26:43 -211.565070 95.9234 BFGS: 57 10:26:43 -215.512075 95.2866 BFGS: 58 10:26:43 -219.402680 94.6557 BFGS: 59 10:26:43 -223.241148 94.0304 BFGS: 60 10:26:43 -227.031353 93.4102 BFGS: 61 10:26:43 -230.776806 92.7946 BFGS: 62 10:26:43 -234.480678 92.1834 BFGS: 63 10:26:43 -238.145831 91.5762 BFGS: 64 10:26:43 -241.774842 90.9726 BFGS: 65 10:26:43 -245.370029 90.3723 BFGS: 66 10:26:43 -248.934104 89.7754 BFGS: 67 10:26:43 -252.455714 89.1832 BFGS: 68 10:26:43 -255.953095 88.5944 BFGS: 69 10:26:43 -259.425508 88.0076 BFGS: 70 10:26:43 -262.873787 87.4227 BFGS: 71 10:26:44 -266.298848 86.8395 BFGS: 72 10:26:44 -269.701715 86.2580 BFGS: 73 10:26:44 -273.077094 85.6793 BFGS: 74 10:26:44 -276.433996 85.1030 BFGS: 75 10:26:44 -279.764607 84.5295 BFGS: 76 10:26:44 -283.078080 83.9573 BFGS: 77 10:26:44 -286.373874 83.3860 BFGS: 78 10:26:44 -289.652175 82.8156 BFGS: 79 10:26:44 -292.913198 82.2463 BFGS: 80 10:26:44 -296.157161 81.6781 BFGS: 81 10:26:44 -299.384715 81.1109 BFGS: 82 10:26:44 -302.601729 80.5461 BFGS: 83 10:26:44 -305.796238 79.9801 BFGS: 84 10:26:44 -308.973488 79.4157 BFGS: 85 10:26:44 -312.133785 78.8529 BFGS: 86 10:26:45 -315.277444 78.2916 BFGS: 87 10:26:45 -318.404704 77.7318 BFGS: 88 10:26:45 -321.515751 77.1734 BFGS: 89 10:26:45 -324.610745 76.6166 BFGS: 90 10:26:45 -327.683645 76.0630 BFGS: 91 10:26:45 -330.742375 75.5108 BFGS: 92 10:26:45 -333.785876 74.9596 BFGS: 93 10:26:45 -336.814067 74.4095 BFGS: 94 10:26:45 -339.826814 73.8606 BFGS: 95 10:26:45 -342.823993 73.3129 BFGS: 96 10:26:45 -345.805485 72.7667 BFGS: 97 10:26:45 -348.771174 72.2218 BFGS: 98 10:26:45 -351.720945 71.6784 BFGS: 99 10:26:45 -354.654682 71.1365 BFGS: 100 10:26:45 -357.572267 70.5962 BFGS: 101 10:26:45 -360.473582 70.0574 BFGS: 102 10:26:46 -363.358506 69.5203 BFGS: 103 10:26:46 -366.227001 68.9851 BFGS: 104 10:26:46 -369.075261 68.4531 BFGS: 105 10:26:46 -371.907554 67.9225 BFGS: 106 10:26:46 -374.723304 67.3935 BFGS: 107 10:26:46 -377.522719 66.8669 BFGS: 108 10:26:46 -380.300817 66.3422 BFGS: 109 10:26:46 -383.062932 65.8195 BFGS: 110 10:26:46 -385.808072 65.2984 BFGS: 111 10:26:46 -388.536558 64.7798 BFGS: 112 10:26:46 -391.234362 64.2661 BFGS: 113 10:26:46 -393.917745 63.7547 BFGS: 114 10:26:46 -396.584897 63.2455 BFGS: 115 10:26:46 -399.230700 62.7379 BFGS: 116 10:26:46 -401.860854 62.2324 BFGS: 117 10:26:46 -404.473693 61.7301 BFGS: 118 10:26:47 -407.066213 61.2279 BFGS: 119 10:26:47 -409.642416 60.7282 BFGS: 120 10:26:47 -412.200540 60.2305 BFGS: 121 10:26:47 -414.740529 59.7350 BFGS: 122 10:26:47 -417.262126 59.2416 BFGS: 123 10:26:47 -419.765147 58.7504 BFGS: 124 10:26:47 -422.249424 58.2616 BFGS: 125 10:26:47 -424.714811 57.7752 BFGS: 126 10:26:47 -427.161176 57.2912 BFGS: 127 10:26:47 -429.588402 56.8096 BFGS: 128 10:26:47 -431.996578 56.3299 BFGS: 129 10:26:47 -434.389691 55.8543 BFGS: 130 10:26:47 -436.758190 55.3794 BFGS: 131 10:26:47 -439.107370 54.9076 BFGS: 132 10:26:47 -441.436439 54.4387 BFGS: 133 10:26:47 -443.745569 53.9727 BFGS: 134 10:26:48 -446.034749 53.5096 BFGS: 135 10:26:48 -448.303987 53.0493 BFGS: 136 10:26:48 -450.553278 52.5918 BFGS: 137 10:26:48 -452.782847 52.1389 BFGS: 138 10:26:48 -454.988221 51.6887 BFGS: 139 10:26:48 -457.174693 51.2414 BFGS: 140 10:26:48 -459.341322 50.7967 BFGS: 141 10:26:48 -461.488224 50.3547 BFGS: 142 10:26:48 -463.615335 49.9156 BFGS: 143 10:26:48 -465.722632 49.4793 BFGS: 144 10:26:48 -467.810093 49.0459 BFGS: 145 10:26:48 -469.877706 48.6154 BFGS: 146 10:26:48 -471.925466 48.1878 BFGS: 147 10:26:48 -473.953376 47.7631 BFGS: 148 10:26:48 -475.961447 47.3415 BFGS: 149 10:26:48 -477.949695 46.9227 BFGS: 150 10:26:48 -479.918307 46.5071 BFGS: 151 10:26:49 -481.864081 46.0954 BFGS: 152 10:26:49 -483.790845 45.6867 BFGS: 153 10:26:49 -485.698069 45.2809 BFGS: 154 10:26:49 -487.585844 44.8780 BFGS: 155 10:26:49 -489.454172 44.4781 BFGS: 156 10:26:49 -491.303087 44.0812 BFGS: 157 10:26:49 -493.132871 43.6873 BFGS: 158 10:26:49 -494.940091 43.2972 BFGS: 159 10:26:49 -496.729038 42.9103 BFGS: 160 10:26:49 -498.498868 42.5263 BFGS: 161 10:26:49 -500.249759 42.1452 BFGS: 162 10:26:49 -501.981733 41.7671 BFGS: 163 10:26:49 -503.694854 41.3919 BFGS: 164 10:26:49 -505.389735 41.0276 BFGS: 165 10:26:49 -507.061497 40.6591 BFGS: 166 10:26:49 -508.716635 40.3046 BFGS: 167 10:26:49 -510.352937 39.9416 BFGS: 168 10:26:50 -511.971722 39.5821 BFGS: 169 10:26:50 -513.572160 39.2255 BFGS: 170 10:26:50 -515.154665 38.8857 BFGS: 171 10:26:50 -516.719457 38.5332 BFGS: 172 10:26:50 -518.267489 38.1846 BFGS: 173 10:26:50 -519.797292 37.8392 BFGS: 174 10:26:50 -521.309260 37.4969 BFGS: 175 10:26:50 -522.803503 37.1578 BFGS: 176 10:26:50 -524.280180 36.8217 BFGS: 177 10:26:50 -525.739443 36.4887 BFGS: 178 10:26:50 -527.181449 36.1587 BFGS: 179 10:26:50 -528.606353 35.8318 BFGS: 180 10:26:50 -530.014314 35.5078 BFGS: 181 10:26:50 -531.405489 35.1868 BFGS: 182 10:26:50 -532.780039 34.8688 BFGS: 183 10:26:50 -534.138125 34.5537 BFGS: 184 10:26:51 -535.479954 34.2400 BFGS: 185 10:26:51 -536.806848 33.9310 BFGS: 186 10:26:51 -538.116401 33.6242 BFGS: 187 10:26:51 -539.410161 33.3205 BFGS: 188 10:26:51 -540.688155 33.0196 BFGS: 189 10:26:51 -541.950606 32.7216 BFGS: 190 10:26:51 -543.197901 32.4275 BFGS: 191 10:26:51 -544.428588 32.1352 BFGS: 192 10:26:51 -545.645005 31.8460 BFGS: 193 10:26:51 -546.846647 31.5596 BFGS: 194 10:26:51 -548.033895 31.2759 BFGS: 195 10:26:51 -549.207872 30.9948 BFGS: 196 10:26:51 -550.366403 30.7159 BFGS: 197 10:26:51 -551.510891 30.4399 BFGS: 198 10:26:51 -552.641414 30.1666 BFGS: 199 10:26:51 -553.758206 29.8961 BFGS: 200 10:26:51 -554.861475 29.6282 BFGS: 201 10:26:52 -555.951430 29.3630 BFGS: 202 10:26:52 -557.028275 29.1004 BFGS: 203 10:26:52 -558.092213 28.8404 BFGS: 204 10:26:52 -559.143448 28.5830 BFGS: 205 10:26:52 -560.182179 28.3281 BFGS: 206 10:26:52 -561.210467 28.0803 BFGS: 207 10:26:52 -562.217840 27.8318 BFGS: 208 10:26:52 -563.216971 27.5873 BFGS: 209 10:26:52 -564.204677 27.3446 BFGS: 210 10:26:52 -565.181384 27.1042 BFGS: 211 10:26:52 -566.147187 26.8658 BFGS: 212 10:26:52 -567.102228 26.6296 BFGS: 213 10:26:52 -568.046662 26.3954 BFGS: 214 10:26:52 -568.980649 26.1634 BFGS: 215 10:26:52 -569.904356 25.9334 BFGS: 216 10:26:52 -570.817957 25.7055 BFGS: 217 10:26:52 -571.721625 25.4797 BFGS: 218 10:26:53 -572.615541 25.2560 BFGS: 219 10:26:53 -573.500028 25.0346 BFGS: 220 10:26:53 -574.374768 24.8154 BFGS: 221 10:26:53 -575.240326 24.5980 BFGS: 222 10:26:53 -576.096889 24.3826 BFGS: 223 10:26:53 -576.944643 24.1692 BFGS: 224 10:26:53 -577.783774 23.9576 BFGS: 225 10:26:53 -578.614465 23.7479 BFGS: 226 10:26:53 -579.436902 23.5401 BFGS: 227 10:26:53 -580.251430 23.3315 BFGS: 228 10:26:53 -581.058668 23.1276 BFGS: 229 10:26:53 -581.857537 22.9252 BFGS: 230 10:26:53 -582.648895 22.7292 BFGS: 231 10:26:53 -583.433035 22.5300 BFGS: 232 10:26:53 -584.210148 22.3326 BFGS: 233 10:26:53 -584.980225 22.1371 BFGS: 234 10:26:53 -585.743465 21.9432 BFGS: 235 10:26:54 -586.500054 21.7511 BFGS: 236 10:26:54 -587.250173 21.5606 BFGS: 237 10:26:54 -587.994003 21.3717 BFGS: 238 10:26:54 -588.731723 21.1844 BFGS: 239 10:26:54 -589.463509 20.9987 BFGS: 240 10:26:54 -590.189534 20.8145 BFGS: 241 10:26:54 -590.910182 20.6410 BFGS: 242 10:26:54 -591.624982 20.4590 BFGS: 243 10:26:54 -592.335221 20.2789 BFGS: 244 10:26:54 -593.040382 20.1009 BFGS: 245 10:26:54 -593.740107 19.9237 BFGS: 246 10:26:54 -594.435443 19.7481 BFGS: 247 10:26:54 -595.126218 19.5739 BFGS: 248 10:26:54 -595.812583 19.4010 BFGS: 249 10:26:54 -596.494685 19.2294 BFGS: 250 10:26:54 -597.172671 19.0591 BFGS: 251 10:26:54 -597.846687 18.8900 BFGS: 252 10:26:55 -598.516880 18.7221 BFGS: 253 10:26:55 -599.183391 18.5553 BFGS: 254 10:26:55 -599.846362 18.3897 BFGS: 255 10:26:55 -600.505934 18.2252 BFGS: 256 10:26:55 -601.162243 18.0619 BFGS: 257 10:26:55 -601.815425 17.8995 BFGS: 258 10:26:55 -602.465610 17.7383 BFGS: 259 10:26:55 -603.113578 17.5780 BFGS: 260 10:26:55 -603.757471 17.4191 BFGS: 261 10:26:55 -604.399621 17.2614 BFGS: 262 10:26:55 -605.039919 17.1014 BFGS: 263 10:26:55 -605.680630 16.9456 BFGS: 264 10:26:55 -606.318242 16.8064 BFGS: 265 10:26:55 -606.953936 16.6507 BFGS: 266 10:26:55 -607.588294 16.4962 BFGS: 267 10:26:55 -608.220921 16.3427 BFGS: 268 10:26:55 -608.851886 16.1901 BFGS: 269 10:26:56 -609.481289 16.0382 BFGS: 270 10:26:56 -610.109226 15.8872 BFGS: 271 10:26:56 -610.735787 15.7369 BFGS: 272 10:26:56 -611.361102 15.6006 BFGS: 273 10:26:56 -611.985647 15.4508 BFGS: 274 10:26:56 -612.609346 15.3021 BFGS: 275 10:26:56 -613.231953 15.1542 BFGS: 276 10:26:56 -613.853512 15.0069 BFGS: 277 10:26:56 -614.474093 14.8604 BFGS: 278 10:26:56 -615.093768 14.7146 BFGS: 279 10:26:56 -615.712604 14.5694 BFGS: 280 10:26:56 -616.330665 14.4248 BFGS: 281 10:26:56 -616.948419 14.2738 BFGS: 282 10:26:56 -617.567226 14.1311 BFGS: 283 10:26:56 -618.184331 13.9961 BFGS: 284 10:26:56 -618.800881 13.8532 BFGS: 285 10:26:56 -619.417162 13.7086 BFGS: 286 10:26:57 -620.033720 13.5668 BFGS: 287 10:26:57 -620.649664 13.4255 BFGS: 288 10:26:57 -621.265107 13.2848 BFGS: 289 10:26:57 -621.880124 13.1447 BFGS: 290 10:26:57 -622.494775 13.0052 BFGS: 291 10:26:57 -623.109116 12.8662 BFGS: 292 10:26:57 -623.723197 12.7278 BFGS: 293 10:26:57 -624.337064 12.5899 BFGS: 294 10:26:57 -624.950760 12.4524 BFGS: 295 10:26:57 -625.564325 12.3155 BFGS: 296 10:26:57 -626.177795 12.1790 BFGS: 297 10:26:57 -626.791204 12.0429 BFGS: 298 10:26:57 -627.404585 11.9073 BFGS: 299 10:26:57 -628.017968 11.7722 BFGS: 300 10:26:57 -628.631129 11.6374 BFGS: 301 10:26:57 -629.244554 11.5032 BFGS: 302 10:26:57 -629.858108 11.3694 BFGS: 303 10:26:57 -630.472072 11.2342 BFGS: 304 10:26:58 -631.087655 11.1011 BFGS: 305 10:26:58 -631.702810 10.9764 BFGS: 306 10:26:58 -632.318017 10.9037 BFGS: 307 10:26:58 -632.933366 10.8310 BFGS: 308 10:26:58 -633.548883 10.7582 BFGS: 309 10:26:58 -634.164587 10.6854 BFGS: 310 10:26:58 -634.780492 10.6126 BFGS: 311 10:26:58 -635.396609 10.5398 BFGS: 312 10:26:58 -636.012953 10.4669 BFGS: 313 10:26:58 -636.629532 10.3940 BFGS: 314 10:26:58 -637.246358 10.3210 BFGS: 315 10:26:58 -637.863440 10.2480 BFGS: 316 10:26:58 -638.480787 10.1749 BFGS: 317 10:26:58 -639.098408 10.1017 BFGS: 318 10:26:58 -639.716311 10.0285 BFGS: 319 10:26:58 -640.334504 9.9552 BFGS: 320 10:26:58 -640.953037 9.8819 BFGS: 321 10:26:59 -641.572126 9.8087 BFGS: 322 10:26:59 -642.191685 9.7355 BFGS: 323 10:26:59 -642.811612 9.6621 BFGS: 324 10:26:59 -643.431890 9.5887 BFGS: 325 10:26:59 -644.052521 9.5153 BFGS: 326 10:26:59 -644.673506 9.4417 BFGS: 327 10:26:59 -645.294850 9.3682 BFGS: 328 10:26:59 -645.916556 9.2945 BFGS: 329 10:26:59 -646.538631 9.2208 BFGS: 330 10:26:59 -647.161077 9.1470 BFGS: 331 10:26:59 -647.783900 9.0732 BFGS: 332 10:26:59 -648.407104 8.9992 BFGS: 333 10:26:59 -649.030694 8.9253 BFGS: 334 10:26:59 -649.654674 8.8512 BFGS: 335 10:26:59 -650.279050 8.7771 BFGS: 336 10:26:59 -650.903825 8.7030 BFGS: 337 10:26:59 -651.529346 8.6392 BFGS: 338 10:27:00 -652.155385 8.5649 BFGS: 339 10:27:00 -652.781855 8.4905 BFGS: 340 10:27:00 -653.408752 8.4161 BFGS: 341 10:27:00 -654.036079 8.3417 BFGS: 342 10:27:00 -654.663840 8.2672 BFGS: 343 10:27:00 -655.292039 8.1927 BFGS: 344 10:27:00 -655.920767 8.1226 BFGS: 345 10:27:00 -656.550042 8.0481 BFGS: 346 10:27:00 -657.179956 7.9735 BFGS: 347 10:27:00 -657.810601 7.9036 BFGS: 348 10:27:00 -658.441296 7.8292 BFGS: 349 10:27:00 -659.072895 7.7545 BFGS: 350 10:27:00 -659.705061 7.6798 BFGS: 351 10:27:00 -660.337725 7.6050 BFGS: 352 10:27:00 -660.970876 7.5302 BFGS: 353 10:27:00 -661.604510 7.4553 BFGS: 354 10:27:00 -662.238631 7.3804 BFGS: 355 10:27:00 -662.873240 7.3055 BFGS: 356 10:27:01 -663.508338 7.2305 BFGS: 357 10:27:01 -664.143929 7.1556 BFGS: 358 10:27:01 -664.780028 7.0854 BFGS: 359 10:27:01 -665.416788 7.0107 BFGS: 360 10:27:01 -666.054796 6.9357 BFGS: 361 10:27:01 -666.694460 6.8606 BFGS: 362 10:27:01 -667.334187 6.7856 BFGS: 363 10:27:01 -667.974328 6.8273 BFGS: 364 10:27:01 -668.614960 6.9494 BFGS: 365 10:27:01 -669.256102 7.0712 BFGS: 366 10:27:01 -669.897759 7.1930 BFGS: 367 10:27:01 -670.539936 7.3146 BFGS: 368 10:27:01 -671.182634 7.4360 BFGS: 369 10:27:01 -671.825857 7.5573 BFGS: 370 10:27:01 -672.469606 7.6785 BFGS: 371 10:27:01 -673.113883 7.7994 BFGS: 372 10:27:01 -673.758692 7.9203 BFGS: 373 10:27:02 -674.404033 8.0409 BFGS: 374 10:27:02 -675.049910 8.1615 BFGS: 375 10:27:02 -675.696323 8.2818 BFGS: 376 10:27:02 -676.343276 8.4020 BFGS: 377 10:27:02 -676.990769 8.5221 BFGS: 378 10:27:02 -677.638805 8.6420 BFGS: 379 10:27:02 -678.287385 8.7617 BFGS: 380 10:27:02 -678.936512 8.8813 BFGS: 381 10:27:02 -679.586186 9.0007 BFGS: 382 10:27:02 -680.236410 9.1199 BFGS: 383 10:27:02 -680.887185 9.2390 BFGS: 384 10:27:02 -681.538512 9.3580 BFGS: 385 10:27:02 -682.190471 9.4842 BFGS: 386 10:27:02 -682.843269 9.6016 BFGS: 387 10:27:02 -683.496241 9.7197 BFGS: 388 10:27:02 -684.149676 9.8380 BFGS: 389 10:27:02 -684.803644 9.9561 BFGS: 390 10:27:02 -685.458164 10.0741 BFGS: 391 10:27:03 -686.113240 10.1919 BFGS: 392 10:27:03 -686.768875 10.3095 BFGS: 393 10:27:03 -687.425068 10.4270 BFGS: 394 10:27:03 -688.081822 10.5442 BFGS: 395 10:27:03 -688.739136 10.6614 BFGS: 396 10:27:03 -689.397012 10.7783 BFGS: 397 10:27:03 -690.055450 10.8950 BFGS: 398 10:27:03 -690.714450 11.0116 BFGS: 399 10:27:03 -691.374012 11.1280 BFGS: 400 10:27:03 -692.034138 11.2442 BFGS: 401 10:27:03 -692.694826 11.3603 BFGS: 402 10:27:03 -693.356078 11.4761 BFGS: 403 10:27:03 -694.017892 11.5918 BFGS: 404 10:27:03 -694.680488 11.7140 BFGS: 405 10:27:03 -695.343870 11.8294 BFGS: 406 10:27:03 -696.007865 11.9446 BFGS: 407 10:27:03 -696.672453 12.0596 BFGS: 408 10:27:04 -697.337625 12.1744 BFGS: 409 10:27:04 -698.003379 12.2890 BFGS: 410 10:27:04 -698.669713 12.4033 BFGS: 411 10:27:04 -699.336933 12.5296 BFGS: 412 10:27:04 -700.005724 12.6420 BFGS: 413 10:27:04 -700.674638 12.7554 BFGS: 414 10:27:04 -701.344021 12.8688 BFGS: 415 10:27:04 -702.013959 12.9822 BFGS: 416 10:27:04 -702.684472 13.0953 BFGS: 417 10:27:04 -703.355564 13.2082 BFGS: 418 10:27:04 -704.027234 13.3209 BFGS: 419 10:27:04 -704.699479 13.4334 BFGS: 420 10:27:04 -705.372296 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14.1554 BFGS: 727 10:27:23 -845.717702 14.2146 BFGS: 728 10:27:23 -846.137033 14.2725 BFGS: 729 10:27:23 -846.559212 14.3292 BFGS: 730 10:27:23 -846.984191 14.3847 BFGS: 731 10:27:23 -847.412047 14.4390 BFGS: 732 10:27:23 -847.839432 14.4943 BFGS: 733 10:27:23 -848.270303 14.5470 BFGS: 734 10:27:23 -848.704310 14.5982 BFGS: 735 10:27:23 -849.141439 14.6448 BFGS: 736 10:27:23 -849.578719 14.6941 BFGS: 737 10:27:23 -850.019201 14.7425 BFGS: 738 10:27:24 -850.462749 14.7901 BFGS: 739 10:27:24 -850.909247 14.8367 BFGS: 740 10:27:24 -851.358593 14.8825 BFGS: 741 10:27:24 -851.810803 14.9274 BFGS: 742 10:27:24 -852.264515 14.9744 BFGS: 743 10:27:24 -852.721404 15.0185 BFGS: 744 10:27:24 -853.181082 15.0611 BFGS: 745 10:27:24 -853.643397 15.1027 BFGS: 746 10:27:24 -854.108276 15.1434 BFGS: 747 10:27:24 -854.575670 15.1833 BFGS: 748 10:27:24 -855.045632 15.2225 BFGS: 749 10:27:24 -855.515033 15.2632 BFGS: 750 10:27:24 -855.987657 15.3017 BFGS: 751 10:27:24 -856.463172 15.3389 BFGS: 752 10:27:25 -856.941425 15.3753 BFGS: 753 10:27:25 -857.422326 15.4109 BFGS: 754 10:27:25 -857.905830 15.4437 BFGS: 755 10:27:25 -858.388025 15.4800 BFGS: 756 10:27:25 -858.873663 15.5141 BFGS: 757 10:27:25 -859.362369 15.5470 BFGS: 758 10:27:25 -859.853957 15.5790 BFGS: 759 10:27:25 -860.348310 15.6102 BFGS: 760 10:27:25 -860.845344 15.6407 BFGS: 761 10:27:25 -861.344989 15.6705 BFGS: 762 10:27:25 -861.847194 15.6995 BFGS: 763 10:27:25 -862.351914 15.7277 BFGS: 764 10:27:25 -862.859114 15.7552 BFGS: 765 10:27:25 -863.368765 15.7819 BFGS: 766 10:27:25 -863.880844 15.8079 BFGS: 767 10:27:25 -864.395332 15.8331 BFGS: 768 10:27:26 -864.912214 15.8575 BFGS: 769 10:27:26 -865.431479 15.8812 BFGS: 770 10:27:26 -865.953116 15.9041 BFGS: 771 10:27:26 -866.477118 15.9262 BFGS: 772 10:27:26 -867.003479 15.9475 BFGS: 773 10:27:26 -867.532193 15.9681 BFGS: 774 10:27:26 -868.063781 15.9878 BFGS: 775 10:27:26 -868.592149 16.0090 BFGS: 776 10:27:26 -869.124115 16.0279 BFGS: 777 10:27:26 -869.659256 16.0456 BFGS: 778 10:27:26 -870.197362 16.0624 BFGS: 779 10:27:26 -870.738298 16.0783 BFGS: 780 10:27:26 -871.281965 16.0933 BFGS: 781 10:27:26 -871.828282 16.1074 BFGS: 782 10:27:26 -872.377486 16.1210 BFGS: 783 10:27:26 -872.922422 16.1363 BFGS: 784 10:27:27 -873.471529 16.1486 BFGS: 785 10:27:27 -874.024181 16.1595 BFGS: 786 10:27:27 -874.580065 16.1694 BFGS: 787 10:27:27 -875.138979 16.1783 BFGS: 788 10:27:27 -875.703838 16.1896 BFGS: 789 10:27:27 -876.271378 16.1970 BFGS: 790 10:27:27 -876.841095 16.2028 BFGS: 791 10:27:27 -877.412893 16.2074 BFGS: 792 10:27:27 -877.986820 16.2110 BFGS: 793 10:27:27 -878.560880 16.2141 BFGS: 794 10:27:27 -879.137531 16.2159 BFGS: 795 10:27:27 -879.716655 16.2165 BFGS: 796 10:27:27 -880.298181 16.2161 BFGS: 797 10:27:27 -880.882058 16.2146 BFGS: 798 10:27:27 -881.468244 16.2119 BFGS: 799 10:27:27 -882.056701 16.2082 BFGS: 800 10:27:28 -882.647395 16.2032 BFGS: 801 10:27:28 -883.240294 16.1971 BFGS: 802 10:27:28 -883.835367 16.1897 BFGS: 803 10:27:28 -884.432714 16.1811 BFGS: 804 10:27:28 -885.031016 16.1747 BFGS: 805 10:27:28 -885.632133 16.1647 BFGS: 806 10:27:28 -886.235537 16.1528 BFGS: 807 10:27:28 -886.841065 16.1393 BFGS: 808 10:27:28 -887.448645 16.1244 BFGS: 809 10:27:28 -888.058228 16.1081 BFGS: 810 10:27:28 -888.670003 16.0903 BFGS: 811 10:27:28 -889.278085 16.0737 BFGS: 812 10:27:28 -889.889700 16.0539 BFGS: 813 10:27:28 -890.504174 16.0320 BFGS: 814 10:27:28 -891.118696 16.0116 BFGS: 815 10:27:29 -891.736565 15.9874 BFGS: 816 10:27:29 -892.357033 15.9610 BFGS: 817 10:27:29 -892.980040 15.9326 BFGS: 818 10:27:29 -893.600599 15.9045 BFGS: 819 10:27:29 -894.224442 15.8731 BFGS: 820 10:27:29 -894.850839 15.8394 BFGS: 821 10:27:29 -895.479407 15.8037 BFGS: 822 10:27:29 -896.109888 15.7662 BFGS: 823 10:27:29 -896.742076 15.7267 BFGS: 824 10:27:29 -897.375800 15.6852 BFGS: 825 10:27:29 -898.010911 15.6416 BFGS: 826 10:27:29 -898.647275 15.5960 BFGS: 827 10:27:29 -899.284771 15.5483 BFGS: 828 10:27:29 -899.923282 15.4983 BFGS: 829 10:27:29 -900.562698 15.4461 BFGS: 830 10:27:29 -901.203233 15.3904 BFGS: 831 10:27:30 -901.836808 15.3380 BFGS: 832 10:27:30 -902.473642 15.2802 BFGS: 833 10:27:30 -903.112463 15.2192 BFGS: 834 10:27:30 -903.752641 15.1554 BFGS: 835 10:27:30 -904.393763 15.0889 BFGS: 836 10:27:30 -905.035506 15.0196 BFGS: 837 10:27:30 -905.677604 14.9475 BFGS: 838 10:27:30 -906.319976 14.8725 BFGS: 839 10:27:30 -906.954451 14.7979 BFGS: 840 10:27:30 -907.591338 14.7185 BFGS: 841 10:27:30 -908.229429 14.6354 BFGS: 842 10:27:30 -908.868002 14.5489 BFGS: 843 10:27:30 -909.506536 14.4590 BFGS: 844 10:27:30 -910.144617 14.3656 BFGS: 845 10:27:30 -910.781899 14.2687 BFGS: 846 10:27:31 -911.418081 14.1682 BFGS: 847 10:27:31 -912.052888 14.0640 BFGS: 848 10:27:31 -912.686065 13.9559 BFGS: 849 10:27:31 -913.317367 13.8440 BFGS: 850 10:27:31 -913.946551 13.7280 BFGS: 851 10:27:31 -914.573378 13.6078 BFGS: 852 10:27:31 -915.197603 13.4834 BFGS: 853 10:27:31 -915.818977 13.3545 BFGS: 854 10:27:31 -916.437324 13.2211 BFGS: 855 10:27:31 -917.051337 13.0838 BFGS: 856 10:27:31 -917.662166 12.9409 BFGS: 857 10:27:31 -918.269562 12.7874 BFGS: 858 10:27:31 -918.868185 12.6408 BFGS: 859 10:27:31 -919.464752 12.4845 BFGS: 860 10:27:31 -920.057487 12.3214 BFGS: 861 10:27:32 -920.645560 12.1523 BFGS: 862 10:27:32 -921.228413 11.9770 BFGS: 863 10:27:32 -921.805575 11.7956 BFGS: 864 10:27:32 -922.376711 11.6076 BFGS: 865 10:27:32 -922.939826 11.4158 BFGS: 866 10:27:32 -923.492389 11.2192 BFGS: 867 10:27:32 -924.040060 11.0124 BFGS: 868 10:27:32 -924.581113 10.7973 BFGS: 869 10:27:32 -925.114517 10.5740 BFGS: 870 10:27:32 -925.639891 10.3397 BFGS: 871 10:27:32 -926.153503 10.1052 BFGS: 872 10:27:32 -926.659018 9.8581 BFGS: 873 10:27:32 -927.155633 9.6046 BFGS: 874 10:27:32 -927.643192 9.3392 BFGS: 875 10:27:32 -928.118684 9.0665 BFGS: 876 10:27:33 -928.586545 8.7755 BFGS: 877 10:27:33 -929.038620 8.4732 BFGS: 878 10:27:33 -929.475290 8.1591 BFGS: 879 10:27:33 -929.896516 7.8323 BFGS: 880 10:27:33 -930.301926 7.4917 BFGS: 881 10:27:33 -930.690912 7.1360 BFGS: 882 10:27:33 -931.062699 6.7714 BFGS: 883 10:27:33 -931.416380 6.6983 BFGS: 884 10:27:33 -931.751312 6.6096 BFGS: 885 10:27:33 -932.062822 6.4982 BFGS: 886 10:27:33 -932.354875 6.3693 BFGS: 887 10:27:33 -932.622764 6.2085 BFGS: 888 10:27:33 -932.868177 6.0217 BFGS: 889 10:27:33 -933.088552 5.7958 BFGS: 890 10:27:33 -933.281750 5.5139 BFGS: 891 10:27:34 -933.446026 5.1451 BFGS: 892 10:27:34 -933.581098 4.6122 BFGS: 893 10:27:34 -933.676439 3.9278 BFGS: 894 10:27:34 -933.769421 3.2081 BFGS: 895 10:27:34 -933.876505 2.4779 BFGS: 896 10:27:34 -933.990122 1.7544 BFGS: 897 10:27:34 -934.093868 1.0910 BFGS: 898 10:27:34 -934.171263 0.7417 BFGS: 899 10:27:34 -934.226456 0.5529 BFGS: 900 10:27:34 -934.260185 0.4009 BFGS: 901 10:27:34 -934.272527 0.4627 BFGS: 902 10:27:34 -934.273690 0.3827 BFGS: 903 10:27:34 -934.275587 0.0767 BFGS: 904 10:27:34 -934.275820 0.0510 BFGS: 905 10:27:35 -934.275911 0.0308 BFGS: 906 10:27:35 -934.275925 0.0075 BFGS: 907 10:27:35 -934.275927 0.0009 BFGS: 908 10:27:35 -934.275927 0.0003 BFGS: 909 10:27:35 -934.275927 0.0001 BFGS: 910 10:27:35 -934.275927 0.0000 BFGS: 911 10:27:35 -934.275927 0.0000 BFGS: 912 10:27:35 -934.275927 0.0000 BFGS: 913 10:27:35 -934.275927 0.0000 BFGS: 914 10:27:35 -934.275927 0.0000 BFGS: 915 10:27:35 -934.275927 0.0000 BFGS: 916 10:27:35 -934.275927 0.0000 Minimization converged after 916 steps. Maximum force component: 6.220507556009099e-09 eV/Angstrom Maximum stress component: 2.0545010042820757e-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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.50971127e-01 0.00000000e+00 0.00000000e+00] [6.49028873e-01 0.00000000e+00 0.00000000e+00] [8.99028873e-01 2.50000000e-01 2.50000000e-01] [6.00971127e-01 2.50000000e-01 2.50000000e-01] [3.50971127e-01 5.00000000e-01 5.00000000e-01] [6.49028873e-01 5.00000000e-01 5.00000000e-01] [8.99028873e-01 7.50000000e-01 7.50000000e-01] [6.00971127e-01 7.50000000e-01 7.50000000e-01] [8.50971127e-01 0.00000000e+00 5.00000000e-01] [1.49028873e-01 0.00000000e+00 5.00000000e-01] [3.99028873e-01 2.50000000e-01 7.50000000e-01] [1.00971127e-01 2.50000000e-01 7.50000000e-01] [8.50971127e-01 5.00000000e-01 0.00000000e+00] [1.49028873e-01 5.00000000e-01 0.00000000e+00] [3.99028873e-01 7.50000000e-01 2.50000000e-01] [1.00971127e-01 7.50000000e-01 2.50000000e-01] [5.85482703e-32 1.88191331e-01 0.00000000e+00] [5.85482703e-32 8.11808669e-01 0.00000000e+00] [2.50000000e-01 6.18086695e-02 2.50000000e-01] [2.50000000e-01 4.38191331e-01 2.50000000e-01] [5.85482703e-32 6.88191331e-01 5.00000000e-01] [5.85482703e-32 3.11808669e-01 5.00000000e-01] [2.50000000e-01 5.61808669e-01 7.50000000e-01] [2.50000000e-01 9.38191331e-01 7.50000000e-01] [5.00000000e-01 1.88191331e-01 5.00000000e-01] [5.00000000e-01 8.11808669e-01 5.00000000e-01] [7.50000000e-01 6.18086695e-02 7.50000000e-01] [7.50000000e-01 4.38191331e-01 7.50000000e-01] [5.00000000e-01 6.88191331e-01 0.00000000e+00] [5.00000000e-01 3.11808669e-01 0.00000000e+00] [7.50000000e-01 5.61808669e-01 2.50000000e-01] [7.50000000e-01 9.38191331e-01 2.50000000e-01]] cellpar = Cell([4.402703205376256, 25.282123180347224, 2.0256066058751045]) forces = [[ 5.00129343e-28 2.39328943e-28 0.00000000e+00] [-3.33419562e-28 1.19664471e-28 -3.83501247e-29] [-5.41806788e-28 1.79496707e-28 8.94836242e-29] [ 1.66709781e-28 2.99161179e-28 1.53400499e-28] [-2.77849635e-28 2.79217100e-28 -2.55667498e-29] [-2.22279708e-28 1.99440786e-28 5.11334995e-29] [-1.52817299e-28 -3.98881572e-29 2.55667498e-29] [-1.94494744e-28 2.39328943e-28 -2.55667498e-29] [ 2.50064671e-28 -1.19664471e-28 -1.47008811e-28] [-3.61204525e-28 2.39328943e-28 1.72575561e-28] [-3.33419562e-28 1.39608550e-28 -1.02266999e-28] [-2.22279708e-28 7.97763143e-29 7.67002493e-29] [ 2.22279708e-28 2.99161179e-28 -5.11334995e-29] [-1.11139854e-28 2.79217100e-28 -5.11334995e-29] [-5.55699270e-29 1.99440786e-28 1.53400499e-28] [ 0.00000000e+00 2.39328943e-28 1.02266999e-28] [-2.54653967e-09 -1.99440786e-29 -1.91750623e-29] [ 2.54653967e-09 1.99440786e-29 3.83501247e-29] [ 2.54653967e-09 9.78506355e-29 -1.27833749e-29] [-2.54653967e-09 -1.02213403e-28 -1.63786991e-29] [-2.54653967e-09 4.98601964e-29 -6.39168744e-30] [ 2.54653967e-09 -4.98601964e-29 -6.39168744e-30] [ 2.54653967e-09 0.00000000e+00 0.00000000e+00] [-2.54653967e-09 0.00000000e+00 0.00000000e+00] [-2.54653967e-09 1.99440786e-29 1.27833749e-29] [ 2.54653967e-09 -1.99440786e-29 -3.19584372e-30] [ 2.54653967e-09 -9.72273831e-29 -1.91750623e-29] [-2.54653967e-09 1.02213403e-28 -1.27833749e-29] [-2.54653967e-09 -4.92564206e-29 6.39168744e-30] [ 2.54653967e-09 4.88863645e-29 -1.91750623e-29] [ 2.54653967e-09 0.00000000e+00 2.55667498e-29] [-2.54653967e-09 0.00000000e+00 -2.55667498e-29] [ 8.68280109e-31 -6.22050756e-09 -7.98960930e-31] [-1.51949019e-30 6.22050756e-09 -8.98831047e-31] [ 0.00000000e+00 6.22050756e-09 1.59792186e-30] [ 0.00000000e+00 -6.22050756e-09 1.59792186e-30] [ 8.68280109e-31 -6.22050756e-09 -6.99090814e-31] [-8.68280109e-31 6.22050756e-09 3.99480465e-31] [ 0.00000000e+00 6.22050756e-09 0.00000000e+00] [ 0.00000000e+00 -6.22050756e-09 1.59792186e-30] [ 2.65910783e-30 -6.22050756e-09 -1.19844140e-30] [-4.34140055e-30 6.22050756e-09 1.99740233e-31] [ 0.00000000e+00 6.22050756e-09 7.98960930e-31] [ 1.73656022e-30 -6.22050756e-09 7.98960930e-31] [-3.03898038e-30 -6.22050756e-09 -1.69779198e-30] [ 2.60484033e-30 6.22050756e-09 -1.99740233e-31] [ 0.00000000e+00 6.22050756e-09 7.98960930e-31] [-5.20968065e-30 -6.22050756e-09 7.98960930e-31]] stress = [-1.97649527e-10 -6.94410544e-11 -2.05450100e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.464081805183884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0