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: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== 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 19:42:16 626.150715 94.4901 BFGS: 1 19:42:16 613.943864 93.7858 BFGS: 2 19:42:17 607.011884 93.0937 BFGS: 3 19:42:17 600.519410 92.3297 BFGS: 4 19:42:19 594.023116 91.6237 BFGS: 5 19:42:20 587.571114 90.8980 BFGS: 6 19:42:21 581.080484 90.1861 BFGS: 7 19:42:23 574.564892 89.4765 BFGS: 8 19:42:25 568.023240 88.7724 BFGS: 9 19:42:26 561.463443 88.0733 BFGS: 10 19:42:27 554.891501 87.3796 BFGS: 11 19:42:28 548.313722 86.6916 BFGS: 12 19:42:29 541.735785 86.0094 BFGS: 13 19:42:31 535.162940 85.3333 BFGS: 14 19:42:32 528.599962 84.6634 BFGS: 15 19:42:33 522.051189 83.9999 BFGS: 16 19:42:34 515.520549 83.3429 BFGS: 17 19:42:35 509.011588 82.6926 BFGS: 18 19:42:36 502.527500 82.0492 BFGS: 19 19:42:37 496.071153 81.4126 BFGS: 20 19:42:38 489.645116 80.7830 BFGS: 21 19:42:41 483.251836 80.1554 BFGS: 22 19:42:43 476.891369 79.5349 BFGS: 23 19:42:45 470.566573 78.9213 BFGS: 24 19:42:47 464.279804 78.3150 BFGS: 25 19:42:47 458.033075 77.7155 BFGS: 26 19:42:49 451.828052 77.1226 BFGS: 27 19:42:50 445.666629 76.5381 BFGS: 28 19:42:51 439.549688 75.9609 BFGS: 29 19:42:53 433.477952 75.3910 BFGS: 30 19:42:56 427.451968 74.8283 BFGS: 31 19:42:59 421.472169 74.2728 BFGS: 32 19:43:01 415.538883 73.7244 BFGS: 33 19:43:03 409.652351 73.1831 BFGS: 34 19:43:05 403.812727 72.6488 BFGS: 35 19:43:07 398.020094 72.1214 BFGS: 36 19:43:09 392.274465 71.6007 BFGS: 37 19:43:10 386.575788 71.0867 BFGS: 38 19:43:12 380.923953 70.5793 BFGS: 39 19:43:12 375.318797 70.0782 BFGS: 40 19:43:14 369.760108 69.5834 BFGS: 41 19:43:15 364.247627 69.0947 BFGS: 42 19:43:17 358.781054 68.6120 BFGS: 43 19:43:19 353.360054 68.1351 BFGS: 44 19:43:20 347.984254 67.6637 BFGS: 45 19:43:21 342.653254 67.1979 BFGS: 46 19:43:23 337.366627 66.7372 BFGS: 47 19:43:24 332.123922 66.2817 BFGS: 48 19:43:25 326.924670 65.8311 BFGS: 49 19:43:26 321.768467 65.3828 BFGS: 50 19:43:27 316.654925 64.9388 BFGS: 51 19:43:29 311.583438 64.5005 BFGS: 52 19:43:30 306.553927 64.0719 BFGS: 53 19:43:32 301.568106 63.6474 BFGS: 54 19:43:34 296.624935 63.2269 BFGS: 55 19:43:34 291.723568 62.8102 BFGS: 56 19:43:35 286.863261 62.3972 BFGS: 57 19:43:36 282.043327 61.9878 BFGS: 58 19:43:37 277.263152 61.5797 BFGS: 59 19:43:37 272.521325 61.1731 BFGS: 60 19:43:38 267.816677 60.7697 BFGS: 61 19:43:39 263.148944 60.3695 BFGS: 62 19:43:40 258.517755 59.9726 BFGS: 63 19:43:41 253.922592 59.5797 BFGS: 64 19:43:44 249.363364 59.1897 BFGS: 65 19:43:46 244.839893 58.8027 BFGS: 66 19:43:48 240.351935 58.4185 BFGS: 67 19:43:49 235.899229 58.0359 BFGS: 68 19:43:51 231.482815 57.6550 BFGS: 69 19:43:53 227.102286 57.2769 BFGS: 70 19:43:53 222.757165 56.9016 BFGS: 71 19:43:55 218.447016 56.5291 BFGS: 72 19:43:55 214.171413 56.1592 BFGS: 73 19:43:55 209.929942 55.7920 BFGS: 74 19:43:55 205.722203 55.4274 BFGS: 75 19:43:56 201.547810 55.0654 BFGS: 76 19:43:57 197.406392 54.7060 BFGS: 77 19:43:58 193.297587 54.3491 BFGS: 78 19:43:59 189.221049 53.9947 BFGS: 79 19:44:01 185.176443 53.6427 BFGS: 80 19:44:02 181.163443 53.2932 BFGS: 81 19:44:03 177.181734 52.9461 BFGS: 82 19:44:05 173.231012 52.6014 BFGS: 83 19:44:06 169.310979 52.2590 BFGS: 84 19:44:08 165.421348 51.9190 BFGS: 85 19:44:11 161.561838 51.5812 BFGS: 86 19:44:11 157.732177 51.2457 BFGS: 87 19:44:13 153.932098 50.9125 BFGS: 88 19:44:14 150.161341 50.5814 BFGS: 89 19:44:15 146.419655 50.2526 BFGS: 90 19:44:15 142.706790 49.9259 BFGS: 91 19:44:17 139.022504 49.6013 BFGS: 92 19:44:18 135.366561 49.2789 BFGS: 93 19:44:18 131.738729 48.9585 BFGS: 94 19:44:19 128.138780 48.6402 BFGS: 95 19:44:20 124.566491 48.3239 BFGS: 96 19:44:23 121.021644 48.0093 BFGS: 97 19:44:24 117.504057 47.6934 BFGS: 98 19:44:24 114.013059 47.3798 BFGS: 99 19:44:26 110.548589 47.0681 BFGS: 100 19:44:27 107.110564 46.7584 BFGS: 101 19:44:28 103.698835 46.4518 BFGS: 102 19:44:29 100.313497 46.1475 BFGS: 103 19:44:31 96.954440 45.8450 BFGS: 104 19:44:31 93.621453 45.5444 BFGS: 105 19:44:32 90.314506 45.2456 BFGS: 106 19:44:33 87.033547 44.9488 BFGS: 107 19:44:34 83.778586 44.6526 BFGS: 108 19:44:36 80.549660 44.3581 BFGS: 109 19:44:37 77.346440 44.0654 BFGS: 110 19:44:38 74.168660 43.7745 BFGS: 111 19:44:39 71.016083 43.4852 BFGS: 112 19:44:40 67.888490 43.1977 BFGS: 113 19:44:40 64.785671 42.9118 BFGS: 114 19:44:42 61.707426 42.6276 BFGS: 115 19:44:43 58.653561 42.3451 BFGS: 116 19:44:43 55.623888 42.0642 BFGS: 117 19:44:46 52.618220 41.7848 BFGS: 118 19:44:47 49.636391 41.5071 BFGS: 119 19:44:48 46.678336 41.2309 BFGS: 120 19:44:48 43.743985 40.9564 BFGS: 121 19:44:49 40.833243 40.6834 BFGS: 122 19:44:50 37.945983 40.4119 BFGS: 123 19:44:50 35.082057 40.1420 BFGS: 124 19:44:51 32.241301 39.8735 BFGS: 125 19:44:51 29.423548 39.6066 BFGS: 126 19:44:52 26.628622 39.3411 BFGS: 127 19:44:52 23.856358 39.0771 BFGS: 128 19:44:53 21.106830 38.8145 BFGS: 129 19:44:54 18.379943 38.5545 BFGS: 130 19:44:55 15.674706 38.2958 BFGS: 131 19:44:56 12.990936 38.0385 BFGS: 132 19:44:56 10.328448 37.7840 BFGS: 133 19:44:57 7.687012 37.5324 BFGS: 134 19:44:57 5.066579 37.2821 BFGS: 135 19:44:58 2.467068 37.0331 BFGS: 136 19:44:58 -0.111676 36.7855 BFGS: 137 19:44:59 -2.669815 36.5390 BFGS: 138 19:44:59 -5.207507 36.2939 BFGS: 139 19:45:00 -7.724904 36.0500 BFGS: 140 19:45:00 -10.222155 35.8074 BFGS: 141 19:45:00 -12.699404 35.5660 BFGS: 142 19:45:01 -15.156793 35.3258 BFGS: 143 19:45:01 -17.594461 35.0868 BFGS: 144 19:45:02 -20.012545 34.8490 BFGS: 145 19:45:02 -22.411182 34.6124 BFGS: 146 19:45:02 -24.790504 34.3770 BFGS: 147 19:45:03 -27.150644 34.1427 BFGS: 148 19:45:03 -29.491734 33.9096 BFGS: 149 19:45:03 -31.813901 33.6776 BFGS: 150 19:45:04 -34.117276 33.4468 BFGS: 151 19:45:04 -36.401984 33.2170 BFGS: 152 19:45:05 -38.668151 32.9884 BFGS: 153 19:45:05 -40.915903 32.7609 BFGS: 154 19:45:05 -43.145361 32.5344 BFGS: 155 19:45:05 -45.356650 32.3092 BFGS: 156 19:45:06 -47.549863 32.0855 BFGS: 157 19:45:06 -49.724989 31.8629 BFGS: 158 19:45:07 -51.882188 31.6414 BFGS: 159 19:45:08 -54.021609 31.4209 BFGS: 160 19:45:08 -56.143390 31.2014 BFGS: 161 19:45:09 -58.247662 30.9829 BFGS: 162 19:45:10 -60.334553 30.7655 BFGS: 163 19:45:10 -62.404183 30.5491 BFGS: 164 19:45:10 -64.456674 30.3336 BFGS: 165 19:45:10 -66.492143 30.1192 BFGS: 166 19:45:11 -68.510704 29.9057 BFGS: 167 19:45:11 -70.512472 29.6932 BFGS: 168 19:45:11 -72.497557 29.4817 BFGS: 169 19:45:12 -74.466073 29.2712 BFGS: 170 19:45:12 -76.418127 29.0616 BFGS: 171 19:45:14 -78.353828 28.8530 BFGS: 172 19:45:14 -80.273284 28.6453 BFGS: 173 19:45:15 -82.176600 28.4385 BFGS: 174 19:45:15 -84.063926 28.2344 BFGS: 175 19:45:16 -85.935086 28.0314 BFGS: 176 19:45:17 -87.790270 27.8293 BFGS: 177 19:45:18 -89.629637 27.6282 BFGS: 178 19:45:19 -91.453317 27.4279 BFGS: 179 19:45:20 -93.261430 27.2286 BFGS: 180 19:45:21 -95.054092 27.0301 BFGS: 181 19:45:22 -96.831412 26.8326 BFGS: 182 19:45:24 -98.593500 26.6359 BFGS: 183 19:45:25 -100.340462 26.4402 BFGS: 184 19:45:26 -102.072401 26.2453 BFGS: 185 19:45:26 -103.789422 26.0514 BFGS: 186 19:45:26 -105.491625 25.8583 BFGS: 187 19:45:27 -107.179110 25.6661 BFGS: 188 19:45:28 -108.851977 25.4747 BFGS: 189 19:45:29 -110.510323 25.2843 BFGS: 190 19:45:29 -112.154246 25.0947 BFGS: 191 19:45:30 -113.783841 24.9060 BFGS: 192 19:45:30 -115.399204 24.7182 BFGS: 193 19:45:31 -117.000430 24.5312 BFGS: 194 19:45:32 -118.587613 24.3452 BFGS: 195 19:45:32 -120.160949 24.1601 BFGS: 196 19:45:34 -121.720631 23.9760 BFGS: 197 19:45:34 -123.266727 23.7927 BFGS: 198 19:45:35 -124.799307 23.6102 BFGS: 199 19:45:35 -126.318445 23.4286 BFGS: 200 19:45:36 -127.824218 23.2479 BFGS: 201 19:45:36 -129.316704 23.0680 BFGS: 202 19:45:36 -130.795983 22.8890 BFGS: 203 19:45:37 -132.262172 22.7115 BFGS: 204 19:45:37 -133.715886 22.5360 BFGS: 205 19:45:38 -135.157076 22.3613 BFGS: 206 19:45:38 -136.585792 22.1874 BFGS: 207 19:45:39 -138.002103 22.0143 BFGS: 208 19:45:39 -139.406081 21.8421 BFGS: 209 19:45:39 -140.797798 21.6707 BFGS: 210 19:45:40 -142.177323 21.5001 BFGS: 211 19:45:40 -143.544731 21.3307 BFGS: 212 19:45:40 -144.900086 21.1627 BFGS: 213 19:45:41 -146.243409 20.9955 BFGS: 214 19:45:41 -147.574789 20.8292 BFGS: 215 19:45:42 -148.894309 20.6638 BFGS: 216 19:45:43 -150.202050 20.4992 BFGS: 217 19:45:43 -151.498087 20.3355 BFGS: 218 19:45:44 -152.782499 20.1727 BFGS: 219 19:45:45 -154.055395 20.0108 BFGS: 220 19:45:45 -155.316871 19.8499 BFGS: 221 19:45:47 -156.566999 19.6899 BFGS: 222 19:45:48 -157.805850 19.5308 BFGS: 223 19:45:49 -159.033494 19.3727 BFGS: 224 19:45:51 -160.250011 19.2154 BFGS: 225 19:45:51 -161.455476 19.0591 BFGS: 226 19:45:51 -162.649964 18.9037 BFGS: 227 19:45:52 -163.833548 18.7492 BFGS: 228 19:45:52 -165.006298 18.5957 BFGS: 229 19:45:52 -166.168286 18.4431 BFGS: 230 19:45:52 -167.319587 18.2920 BFGS: 231 19:45:53 -168.460417 18.1433 BFGS: 232 19:45:54 -169.590999 17.9955 BFGS: 233 19:45:54 -170.711423 17.8487 BFGS: 234 19:45:55 -171.821769 17.7028 BFGS: 235 19:45:55 -172.922114 17.5580 BFGS: 236 19:45:55 -174.012528 17.4141 BFGS: 237 19:45:55 -175.093084 17.2713 BFGS: 238 19:45:56 -176.163851 17.1294 BFGS: 239 19:45:56 -177.224896 16.9887 BFGS: 240 19:45:56 -178.276289 16.8490 BFGS: 241 19:45:57 -179.318097 16.7103 BFGS: 242 19:45:57 -180.350390 16.5727 BFGS: 243 19:45:58 -181.373235 16.4362 BFGS: 244 19:45:58 -182.386702 16.3008 BFGS: 245 19:45:59 -183.390861 16.1665 BFGS: 246 19:45:59 -184.385782 16.0334 BFGS: 247 19:45:59 -185.371536 15.9014 BFGS: 248 19:46:00 -186.348195 15.7705 BFGS: 249 19:46:00 -187.315831 15.6408 BFGS: 250 19:46:00 -188.274519 15.5123 BFGS: 251 19:46:01 -189.224331 15.3849 BFGS: 252 19:46:01 -190.165342 15.2588 BFGS: 253 19:46:01 -191.097629 15.1339 BFGS: 254 19:46:01 -192.021262 15.0100 BFGS: 255 19:46:01 -192.936235 14.8873 BFGS: 256 19:46:01 -193.842596 14.7658 BFGS: 257 19:46:02 -194.740434 14.6456 BFGS: 258 19:46:02 -195.629837 14.5268 BFGS: 259 19:46:03 -196.510888 14.4092 BFGS: 260 19:46:04 -197.383673 14.2929 BFGS: 261 19:46:05 -198.248277 14.1779 BFGS: 262 19:46:06 -199.104788 14.0642 BFGS: 263 19:46:06 -199.953292 13.9519 BFGS: 264 19:46:06 -200.793876 13.8409 BFGS: 265 19:46:07 -201.626630 13.7313 BFGS: 266 19:46:08 -202.451641 13.6230 BFGS: 267 19:46:08 -203.269000 13.5161 BFGS: 268 19:46:09 -204.078797 13.4105 BFGS: 269 19:46:10 -204.881121 13.3064 BFGS: 270 19:46:11 -205.676063 13.2036 BFGS: 271 19:46:11 -206.463731 13.1027 BFGS: 272 19:46:12 -207.244203 13.0032 BFGS: 273 19:46:13 -208.017576 12.9051 BFGS: 274 19:46:14 -208.783943 12.8084 BFGS: 275 19:46:14 -209.543440 12.7132 BFGS: 276 19:46:15 -210.296220 12.6193 BFGS: 277 19:46:15 -211.042369 12.5269 BFGS: 278 19:46:15 -211.781971 12.4357 BFGS: 279 19:46:16 -212.515114 12.3460 BFGS: 280 19:46:16 -213.241884 12.2576 BFGS: 281 19:46:17 -213.962370 12.1705 BFGS: 282 19:46:18 -214.676661 12.0848 BFGS: 283 19:46:18 -215.384846 12.0004 BFGS: 284 19:46:18 -216.087012 11.9172 BFGS: 285 19:46:19 -216.783248 11.8354 BFGS: 286 19:46:20 -217.473643 11.7548 BFGS: 287 19:46:21 -218.158283 11.6755 BFGS: 288 19:46:21 -218.837256 11.5974 BFGS: 289 19:46:21 -219.510647 11.5205 BFGS: 290 19:46:21 -220.178541 11.4447 BFGS: 291 19:46:22 -220.841024 11.3702 BFGS: 292 19:46:23 -221.498177 11.2967 BFGS: 293 19:46:23 -222.150082 11.2244 BFGS: 294 19:46:23 -222.796821 11.1531 BFGS: 295 19:46:25 -223.438473 11.0828 BFGS: 296 19:46:25 -224.075114 11.0136 BFGS: 297 19:46:25 -224.706823 10.9453 BFGS: 298 19:46:26 -225.333673 10.8780 BFGS: 299 19:46:26 -225.955738 10.8116 BFGS: 300 19:46:26 -226.573089 10.7460 BFGS: 301 19:46:27 -227.185796 10.6813 BFGS: 302 19:46:27 -227.793926 10.6174 BFGS: 303 19:46:28 -228.397547 10.5543 BFGS: 304 19:46:28 -228.996721 10.4919 BFGS: 305 19:46:29 -229.591513 10.4302 BFGS: 306 19:46:31 -230.181982 10.3692 BFGS: 307 19:46:32 -230.768176 10.3083 BFGS: 308 19:46:32 -231.350043 10.2474 BFGS: 309 19:46:33 -231.927600 10.1871 BFGS: 310 19:46:34 -232.500916 10.1273 BFGS: 311 19:46:34 -233.070052 10.0681 BFGS: 312 19:46:35 -233.635067 10.0094 BFGS: 313 19:46:35 -234.196016 9.9512 BFGS: 314 19:46:36 -234.752951 9.8935 BFGS: 315 19:46:37 -235.305923 9.8363 BFGS: 316 19:46:37 -235.854978 9.7794 BFGS: 317 19:46:38 -236.400163 9.7230 BFGS: 318 19:46:39 -236.941522 9.6671 BFGS: 319 19:46:39 -237.479098 9.6115 BFGS: 320 19:46:40 -238.012932 9.5563 BFGS: 321 19:46:40 -238.543064 9.5015 BFGS: 322 19:46:41 -239.069533 9.4471 BFGS: 323 19:46:41 -239.592378 9.3930 BFGS: 324 19:46:42 -240.111636 9.3393 BFGS: 325 19:46:42 -240.627342 9.2859 BFGS: 326 19:46:43 -241.139533 9.2329 BFGS: 327 19:46:43 -241.648243 9.1803 BFGS: 328 19:46:44 -242.153474 9.1262 BFGS: 329 19:46:45 -242.655244 9.0721 BFGS: 330 19:46:45 -243.153593 9.0183 BFGS: 331 19:46:46 -243.648546 8.9649 BFGS: 332 19:46:46 -244.140129 8.9118 BFGS: 333 19:46:46 -244.628369 8.8590 BFGS: 334 19:46:47 -245.113291 8.8066 BFGS: 335 19:46:47 -245.594924 8.7545 BFGS: 336 19:46:48 -246.073293 8.7027 BFGS: 337 19:46:50 -246.548426 8.6512 BFGS: 338 19:46:50 -247.020349 8.6000 BFGS: 339 19:46:52 -247.489090 8.5492 BFGS: 340 19:46:53 -247.954675 8.4987 BFGS: 341 19:46:53 -248.417131 8.4484 BFGS: 342 19:46:54 -248.876482 8.3985 BFGS: 343 19:46:54 -249.332756 8.3489 BFGS: 344 19:46:55 -249.785978 8.2995 BFGS: 345 19:46:56 -250.236172 8.2505 BFGS: 346 19:46:56 -250.683364 8.2017 BFGS: 347 19:46:56 -251.127578 8.1533 BFGS: 348 19:46:57 -251.568839 8.1051 BFGS: 349 19:46:57 -252.007171 8.0572 BFGS: 350 19:46:57 -252.442597 8.0096 BFGS: 351 19:46:58 -252.875141 7.9623 BFGS: 352 19:46:58 -253.304826 7.9152 BFGS: 353 19:46:59 -253.731675 7.8685 BFGS: 354 19:47:00 -254.155710 7.8220 BFGS: 355 19:47:00 -254.576954 7.7757 BFGS: 356 19:47:01 -254.995428 7.7298 BFGS: 357 19:47:01 -255.411155 7.6841 BFGS: 358 19:47:02 -255.824156 7.6387 BFGS: 359 19:47:03 -256.234452 7.5935 BFGS: 360 19:47:03 -256.642064 7.5486 BFGS: 361 19:47:03 -257.047013 7.5040 BFGS: 362 19:47:04 -257.449319 7.4596 BFGS: 363 19:47:05 -257.849003 7.4155 BFGS: 364 19:47:05 -258.246085 7.3716 BFGS: 365 19:47:05 -258.640589 7.3281 BFGS: 366 19:47:05 -259.032534 7.2847 BFGS: 367 19:47:05 -259.421940 7.2417 BFGS: 368 19:47:06 -259.808824 7.1988 BFGS: 369 19:47:06 -260.193207 7.1563 BFGS: 370 19:47:06 -260.575120 7.1145 BFGS: 371 19:47:07 -260.954576 7.0729 BFGS: 372 19:47:07 -261.331609 7.0320 BFGS: 373 19:47:07 -261.706272 6.9914 BFGS: 374 19:47:07 -262.078586 6.9511 BFGS: 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-271.301824 5.9471 BFGS: 402 19:47:20 -271.614758 5.9129 BFGS: 403 19:47:21 -271.925782 5.8789 BFGS: 404 19:47:22 -272.234909 5.8451 BFGS: 405 19:47:24 -272.542153 5.8115 BFGS: 406 19:47:24 -272.847526 5.7781 BFGS: 407 19:47:25 -273.151043 5.7448 BFGS: 408 19:47:25 -273.452716 5.7118 BFGS: 409 19:47:26 -273.752551 5.6783 BFGS: 410 19:47:30 -274.050495 5.6435 BFGS: 411 19:47:32 -274.346558 5.6090 BFGS: 412 19:47:34 -274.640750 5.5746 BFGS: 413 19:47:34 -274.933079 5.5404 BFGS: 414 19:47:35 -275.223555 5.5065 BFGS: 415 19:47:35 -275.512190 5.4727 BFGS: 416 19:47:35 -275.798994 5.4391 BFGS: 417 19:47:36 -276.083968 5.4052 BFGS: 418 19:47:36 -276.367102 5.3715 BFGS: 419 19:47:36 -276.648409 5.3381 BFGS: 420 19:47:36 -276.927903 5.3048 BFGS: 421 19:47:36 -277.205596 5.2718 BFGS: 422 19:47:37 -277.481501 5.2389 BFGS: 423 19:47:37 -277.755629 5.2063 BFGS: 424 19:47:37 -278.027993 5.1739 BFGS: 425 19:47:37 -278.298605 5.1417 BFGS: 426 19:47:38 -278.567477 5.1097 BFGS: 427 19:47:39 -278.834621 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0.5495 BFGS: 1466 19:56:43 -361.634548 0.5474 BFGS: 1467 19:56:44 -361.662359 0.5453 BFGS: 1468 19:56:44 -361.690064 0.5432 BFGS: 1469 19:56:45 -361.717662 0.5411 BFGS: 1470 19:56:45 -361.745153 0.5391 BFGS: 1471 19:56:46 -361.772538 0.5369 BFGS: 1472 19:56:46 -361.799815 0.5348 BFGS: 1473 19:56:46 -361.826985 0.5327 BFGS: 1474 19:56:46 -361.854048 0.5306 BFGS: 1475 19:56:47 -361.881003 0.5285 BFGS: 1476 19:56:48 -361.907851 0.5264 BFGS: 1477 19:56:48 -361.934591 0.5243 BFGS: 1478 19:56:49 -361.961223 0.5222 BFGS: 1479 19:56:49 -361.987747 0.5200 BFGS: 1480 19:56:49 -362.014163 0.5179 BFGS: 1481 19:56:49 -362.040471 0.5158 BFGS: 1482 19:56:50 -362.066671 0.5136 BFGS: 1483 19:56:51 -362.092762 0.5115 BFGS: 1484 19:56:51 -362.118745 0.5094 BFGS: 1485 19:56:52 -362.144619 0.5072 BFGS: 1486 19:56:52 -362.170384 0.5051 BFGS: 1487 19:56:52 -362.196040 0.5029 BFGS: 1488 19:56:52 -362.221587 0.5008 BFGS: 1489 19:56:53 -362.247025 0.4986 BFGS: 1490 19:56:53 -362.272354 0.4965 BFGS: 1491 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0.4396 BFGS: 1517 19:57:07 -362.914501 0.4374 BFGS: 1518 19:57:08 -362.936724 0.4351 BFGS: 1519 19:57:09 -362.958834 0.4329 BFGS: 1520 19:57:10 -362.980832 0.4307 BFGS: 1521 19:57:11 -363.002716 0.4285 BFGS: 1522 19:57:11 -363.024489 0.4262 BFGS: 1523 19:57:12 -363.046148 0.4240 BFGS: 1524 19:57:13 -363.067694 0.4217 BFGS: 1525 19:57:16 -363.089127 0.4195 BFGS: 1526 19:57:17 -363.110447 0.4173 BFGS: 1527 19:57:18 -363.131654 0.4150 BFGS: 1528 19:57:19 -363.152747 0.4128 BFGS: 1529 19:57:19 -363.173727 0.4105 BFGS: 1530 19:57:20 -363.194593 0.4083 BFGS: 1531 19:57:20 -363.215346 0.4060 BFGS: 1532 19:57:20 -363.235985 0.4038 BFGS: 1533 19:57:21 -363.256510 0.4015 BFGS: 1534 19:57:22 -363.276921 0.3992 BFGS: 1535 19:57:22 -363.297218 0.3970 BFGS: 1536 19:57:23 -363.317401 0.3947 BFGS: 1537 19:57:24 -363.337469 0.3924 BFGS: 1538 19:57:24 -363.357424 0.3902 BFGS: 1539 19:57:26 -363.377263 0.3879 BFGS: 1540 19:57:26 -363.396989 0.3856 BFGS: 1541 19:57:27 -363.416600 0.3833 BFGS: 1542 19:57:27 -363.436096 0.3811 BFGS: 1543 19:57:28 -363.455477 0.3788 BFGS: 1544 19:57:28 -363.474744 0.3765 BFGS: 1545 19:57:28 -363.493895 0.3742 BFGS: 1546 19:57:29 -363.512932 0.3719 BFGS: 1547 19:57:29 -363.531853 0.3696 BFGS: 1548 19:57:30 -363.550660 0.3674 BFGS: 1549 19:57:30 -363.569351 0.3651 BFGS: 1550 19:57:31 -363.587926 0.3628 BFGS: 1551 19:57:32 -363.606387 0.3605 BFGS: 1552 19:57:34 -363.624731 0.3582 BFGS: 1553 19:57:34 -363.642960 0.3559 BFGS: 1554 19:57:35 -363.661074 0.3536 BFGS: 1555 19:57:36 -363.679072 0.3513 BFGS: 1556 19:57:37 -363.696953 0.3490 BFGS: 1557 19:57:37 -363.714719 0.3466 BFGS: 1558 19:57:38 -363.732369 0.3443 BFGS: 1559 19:57:38 -363.749903 0.3420 BFGS: 1560 19:57:39 -363.767321 0.3397 BFGS: 1561 19:57:39 -363.784623 0.3374 BFGS: 1562 19:57:40 -363.801808 0.3351 BFGS: 1563 19:57:40 -363.818877 0.3328 BFGS: 1564 19:57:40 -363.835829 0.3304 BFGS: 1565 19:57:40 -363.852665 0.3281 BFGS: 1566 19:57:41 -363.869384 0.3258 BFGS: 1567 19:57:41 -363.885987 0.3235 BFGS: 1568 19:57:42 -363.902473 0.3211 BFGS: 1569 19:57:42 -363.918842 0.3188 BFGS: 1570 19:57:43 -363.935095 0.3165 BFGS: 1571 19:57:43 -363.951230 0.3141 BFGS: 1572 19:57:44 -363.967249 0.3118 BFGS: 1573 19:57:45 -363.983150 0.3095 BFGS: 1574 19:57:46 -363.998934 0.3071 BFGS: 1575 19:57:47 -364.014602 0.3048 BFGS: 1576 19:57:49 -364.030152 0.3024 BFGS: 1577 19:57:49 -364.045585 0.3001 BFGS: 1578 19:57:49 -364.060901 0.2977 BFGS: 1579 19:57:50 -364.076100 0.2954 BFGS: 1580 19:57:50 -364.091182 0.2930 BFGS: 1581 19:57:51 -364.106146 0.2907 BFGS: 1582 19:57:51 -364.120993 0.2883 BFGS: 1583 19:57:52 -364.135722 0.2860 BFGS: 1584 19:57:53 -364.150334 0.2836 BFGS: 1585 19:57:53 -364.164825 0.2812 BFGS: 1586 19:57:54 -364.179190 0.2787 BFGS: 1587 19:57:54 -364.193430 0.2762 BFGS: 1588 19:57:54 -364.207544 0.2737 BFGS: 1589 19:57:54 -364.221532 0.2712 BFGS: 1590 19:57:54 -364.235396 0.2687 BFGS: 1591 19:57:55 -364.249133 0.2662 BFGS: 1592 19:57:56 -364.262746 0.2637 BFGS: 1593 19:57:56 -364.276232 0.2612 BFGS: 1594 19:57:56 -364.289593 0.2587 BFGS: 1595 19:57:57 -364.302829 0.2562 BFGS: 1596 19:57:57 -364.315939 0.2537 BFGS: 1597 19:57:58 -364.328924 0.2512 BFGS: 1598 19:57:59 -364.341782 0.2486 BFGS: 1599 19:57:59 -364.354516 0.2461 BFGS: 1600 19:58:00 -364.367123 0.2436 BFGS: 1601 19:58:02 -364.379605 0.2411 BFGS: 1602 19:58:02 -364.391962 0.2386 BFGS: 1603 19:58:03 -364.404193 0.2360 BFGS: 1604 19:58:04 -364.416298 0.2335 BFGS: 1605 19:58:04 -364.428277 0.2310 BFGS: 1606 19:58:04 -364.440131 0.2285 BFGS: 1607 19:58:05 -364.451859 0.2259 BFGS: 1608 19:58:05 -364.463462 0.2234 BFGS: 1609 19:58:06 -364.474938 0.2209 BFGS: 1610 19:58:06 -364.486289 0.2183 BFGS: 1611 19:58:06 -364.497514 0.2158 BFGS: 1612 19:58:07 -364.508614 0.2133 BFGS: 1613 19:58:07 -364.519588 0.2107 BFGS: 1614 19:58:07 -364.530436 0.2082 BFGS: 1615 19:58:08 -364.541158 0.2057 BFGS: 1616 19:58:08 -364.551755 0.2031 BFGS: 1617 19:58:08 -364.562226 0.2006 BFGS: 1618 19:58:08 -364.572571 0.1980 BFGS: 1619 19:58:09 -364.582790 0.1955 BFGS: 1620 19:58:09 -364.592884 0.1930 BFGS: 1621 19:58:09 -364.602852 0.1904 BFGS: 1622 19:58:10 -364.612694 0.1879 BFGS: 1623 19:58:11 -364.622410 0.1853 BFGS: 1624 19:58:11 -364.632001 0.1828 BFGS: 1625 19:58:11 -364.641466 0.1803 BFGS: 1626 19:58:12 -364.650805 0.1777 BFGS: 1627 19:58:13 -364.660018 0.1752 BFGS: 1628 19:58:13 -364.669106 0.1726 BFGS: 1629 19:58:13 -364.678068 0.1701 BFGS: 1630 19:58:13 -364.686904 0.1675 BFGS: 1631 19:58:14 -364.695615 0.1650 BFGS: 1632 19:58:14 -364.704200 0.1624 BFGS: 1633 19:58:15 -364.712659 0.1599 BFGS: 1634 19:58:16 -364.720993 0.1573 BFGS: 1635 19:58:17 -364.729192 0.1543 BFGS: 1636 19:58:18 -364.737238 0.1512 BFGS: 1637 19:58:18 -364.745128 0.1480 BFGS: 1638 19:58:18 -364.752864 0.1449 BFGS: 1639 19:58:19 -364.760445 0.1418 BFGS: 1640 19:58:19 -364.767872 0.1386 BFGS: 1641 19:58:19 -364.775144 0.1355 BFGS: 1642 19:58:19 -364.782261 0.1323 BFGS: 1643 19:58:19 -364.789224 0.1292 BFGS: 1644 19:58:21 -364.796032 0.1260 BFGS: 1645 19:58:23 -364.802686 0.1229 BFGS: 1646 19:58:24 -364.809186 0.1198 BFGS: 1647 19:58:25 -364.815531 0.1166 BFGS: 1648 19:58:25 -364.821723 0.1135 BFGS: 1649 19:58:26 -364.827760 0.1103 BFGS: 1650 19:58:27 -364.833643 0.1072 BFGS: 1651 19:58:27 -364.839373 0.1041 BFGS: 1652 19:58:28 -364.844949 0.1009 BFGS: 1653 19:58:28 -364.850371 0.0978 BFGS: 1654 19:58:29 -364.855639 0.0947 BFGS: 1655 19:58:29 -364.860754 0.0915 BFGS: 1656 19:58:30 -364.865716 0.0884 BFGS: 1657 19:58:30 -364.870524 0.0853 BFGS: 1658 19:58:31 -364.875179 0.0821 BFGS: 1659 19:58:31 -364.879681 0.0790 BFGS: 1660 19:58:32 -364.884030 0.0759 BFGS: 1661 19:58:33 -364.888226 0.0728 BFGS: 1662 19:58:34 -364.892270 0.0697 BFGS: 1663 19:58:34 -364.896161 0.0665 BFGS: 1664 19:58:36 -364.899899 0.0634 BFGS: 1665 19:58:36 -364.903485 0.0603 BFGS: 1666 19:58:37 -364.906920 0.0572 BFGS: 1667 19:58:37 -364.910202 0.0541 BFGS: 1668 19:58:38 -364.913330 0.0510 BFGS: 1669 19:58:39 -364.916302 0.0483 BFGS: 1670 19:58:39 -364.919119 0.0479 BFGS: 1671 19:58:40 -364.921780 0.0474 BFGS: 1672 19:58:40 -364.924286 0.0470 BFGS: 1673 19:58:41 -364.926636 0.0465 BFGS: 1674 19:58:42 -364.928832 0.0460 BFGS: 1675 19:58:42 -364.930873 0.0456 BFGS: 1676 19:58:42 -364.932760 0.0451 BFGS: 1677 19:58:43 -364.934493 0.0446 BFGS: 1678 19:58:45 -364.936072 0.0441 BFGS: 1679 19:58:45 -364.937498 0.0436 BFGS: 1680 19:58:46 -364.938771 0.0430 BFGS: 1681 19:58:47 -364.939893 0.0425 BFGS: 1682 19:58:47 -364.940863 0.0419 BFGS: 1683 19:58:48 -364.941683 0.0413 BFGS: 1684 19:58:48 -364.942355 0.0417 BFGS: 1685 19:58:48 -364.942880 0.0420 BFGS: 1686 19:58:49 -364.943262 0.0423 BFGS: 1687 19:58:49 -364.943508 0.0425 BFGS: 1688 19:58:49 -364.943638 0.0425 BFGS: 1689 19:58:49 -364.943701 0.0424 BFGS: 1690 19:58:50 -364.944016 0.0410 BFGS: 1691 19:58:50 -364.944530 0.0379 BFGS: 1692 19:58:51 -364.945381 0.0312 BFGS: 1693 19:58:51 -364.946072 0.0324 BFGS: 1694 19:58:51 -364.946323 0.0339 BFGS: 1695 19:58:52 -364.946449 0.0299 BFGS: 1696 19:58:52 -364.946504 0.0255 BFGS: 1697 19:58:52 -364.946635 0.0122 BFGS: 1698 19:58:52 -364.946718 0.0067 BFGS: 1699 19:58:52 -364.946751 0.0061 BFGS: 1700 19:58:52 -364.946755 0.0065 BFGS: 1701 19:58:52 -364.946757 0.0064 BFGS: 1702 19:58:52 -364.946760 0.0062 BFGS: 1703 19:58:52 -364.946765 0.0059 BFGS: 1704 19:58:52 -364.946774 0.0062 BFGS: 1705 19:58:52 -364.946786 0.0093 BFGS: 1706 19:58:52 -364.946802 0.0110 BFGS: 1707 19:58:52 -364.946824 0.0104 BFGS: 1708 19:58:52 -364.946850 0.0070 BFGS: 1709 19:58:53 -364.946869 0.0043 BFGS: 1710 19:58:53 -364.946876 0.0012 BFGS: 1711 19:58:53 -364.946877 0.0003 BFGS: 1712 19:58:54 -364.946877 0.0001 BFGS: 1713 19:58:55 -364.946877 0.0000 BFGS: 1714 19:58:56 -364.946877 0.0000 BFGS: 1715 19:58:56 -364.946877 0.0000 BFGS: 1716 19:58:57 -364.946877 0.0000 Minimization converged after 1716 steps. Maximum force component: 7.277313724774005e-09 eV/Angstrom Maximum stress component: 2.009189356795598e-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] [3.07975586e-01 6.16252529e-33 2.50354364e-32] [6.92024414e-01 6.16187141e-33 2.50356805e-32] [9.42024414e-01 2.50000000e-01 2.50000000e-01] [5.57975586e-01 2.50000000e-01 2.50000000e-01] [3.07975586e-01 5.00000000e-01 5.00000000e-01] [6.92024414e-01 5.00000000e-01 5.00000000e-01] [9.42024414e-01 7.50000000e-01 7.50000000e-01] [5.57975586e-01 7.50000000e-01 7.50000000e-01] [8.07975586e-01 6.16262619e-33 5.00000000e-01] [1.92024414e-01 6.16204980e-33 5.00000000e-01] [4.42024414e-01 2.50000000e-01 7.50000000e-01] [5.79755855e-02 2.50000000e-01 7.50000000e-01] [8.07975586e-01 5.00000000e-01 2.50353501e-32] [1.92024414e-01 5.00000000e-01 2.54220089e-32] [4.42024414e-01 7.50000000e-01 2.50000000e-01] [5.79755855e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 1.87061503e-01 2.50370893e-32] [0.00000000e+00 8.12938497e-01 2.50370893e-32] [2.50000000e-01 6.29384969e-02 2.50000000e-01] [2.50000000e-01 4.37061503e-01 2.50000000e-01] [0.00000000e+00 6.87061503e-01 5.00000000e-01] [0.00000000e+00 3.12938497e-01 5.00000000e-01] [2.50000000e-01 5.62938497e-01 7.50000000e-01] [2.50000000e-01 9.37061503e-01 7.50000000e-01] [5.00000000e-01 1.87061503e-01 5.00000000e-01] [5.00000000e-01 8.12938497e-01 5.00000000e-01] [7.50000000e-01 6.29384969e-02 7.50000000e-01] [7.50000000e-01 4.37061503e-01 7.50000000e-01] [5.00000000e-01 6.87061503e-01 2.50370893e-32] [5.00000000e-01 3.12938497e-01 2.50370893e-32] [7.50000000e-01 5.62938497e-01 2.50000000e-01] [7.50000000e-01 9.37061503e-01 2.50000000e-01]] cellpar = Cell([9.433990391601956, 14.63741551066363, 4.802240289248363]) forces = [[-1.58144757e-29 -7.21680303e-30 2.84122472e-30] [-1.76750022e-29 3.46406545e-29 1.42061236e-30] [ 1.86052655e-29 2.88672121e-30 -3.78829962e-30] [-9.30263275e-31 2.30937697e-29 1.10097458e-29] [ 9.30263275e-31 8.66016364e-30 -1.27855112e-29] [ 1.67447390e-29 -4.14966174e-30 5.44568071e-30] [ 1.11631593e-29 -2.88672121e-30 1.89414981e-30] [ 1.48842124e-29 -1.15468848e-29 -3.78829962e-30] [ 3.72105310e-30 5.77344242e-30 -9.47074905e-30] [ 1.86052655e-29 -2.59804909e-29 -3.78829962e-30] [-1.48842124e-29 1.15468848e-29 3.78829962e-30] [ 1.48842124e-29 -1.15468848e-29 1.13648989e-29] [ 1.48842124e-29 2.88672121e-30 -5.68244943e-30] [-1.16282909e-29 1.44336061e-29 4.73537453e-31] [ 4.27921107e-29 4.61875394e-29 -2.84122472e-29] [-1.11631593e-29 0.00000000e+00 -5.68244943e-30] [ 3.68926179e-09 -3.42798144e-30 -1.89414981e-30] [-3.68926179e-09 -6.58533277e-30 2.84122472e-30] [-3.68926179e-09 -2.88672121e-30 2.36768726e-30] [ 3.68926179e-09 4.33008182e-30 -3.78829962e-30] [ 3.68926179e-09 0.00000000e+00 -9.47074905e-31] [-3.68926179e-09 0.00000000e+00 3.78829962e-30] [-3.68926179e-09 1.44336061e-30 1.89414981e-30] [ 3.68926179e-09 1.44336061e-30 -3.78829962e-30] [ 3.68926179e-09 -9.38184394e-30 -1.89414981e-30] [-3.68926179e-09 -3.60840152e-30 1.89414981e-30] [-3.68926179e-09 -1.37119258e-29 3.78829962e-30] [ 3.68926179e-09 0.00000000e+00 -2.84122472e-30] [ 3.68926179e-09 0.00000000e+00 -1.89414981e-30] [-3.68926179e-09 0.00000000e+00 3.78829962e-30] [-3.68926179e-09 0.00000000e+00 0.00000000e+00] [ 3.68926179e-09 -4.33008182e-30 -4.02506835e-30] [ 1.86052655e-30 -7.27731372e-09 -1.18384363e-30] [ 4.65131638e-31 7.27731372e-09 4.26183707e-30] [ 0.00000000e+00 7.27731372e-09 -1.89414981e-30] [-3.72105310e-30 -7.27731372e-09 -3.78829962e-30] [ 9.30263275e-31 -7.27731372e-09 3.78829962e-30] [ 0.00000000e+00 7.27731372e-09 -3.78829962e-30] [ 0.00000000e+00 7.27731372e-09 -3.78829962e-30] [ 0.00000000e+00 -7.27731372e-09 1.89414981e-30] [-9.30263275e-31 -7.27731372e-09 1.89414981e-30] [ 0.00000000e+00 7.27731372e-09 3.31476217e-30] [ 2.79078983e-30 7.27731372e-09 1.42061236e-30] [ 3.25592146e-30 -7.27731372e-09 -4.26183707e-30] [-4.65131638e-30 -7.27731372e-09 -4.73537453e-31] [ 2.79078983e-30 7.27731372e-09 1.89414981e-30] [-9.30263275e-31 7.27731372e-09 -1.89414981e-30] [ 0.00000000e+00 -7.27731372e-09 0.00000000e+00]] stress = [ 2.88339404e-11 -3.41791774e-11 -2.00918936e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.603059934104091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0