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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 19:43:30 359.848467 33.4346 BFGS: 1 19:43:30 332.853089 32.8994 BFGS: 2 19:43:31 317.483629 33.2616 BFGS: 3 19:43:31 309.040898 33.3901 BFGS: 4 19:43:31 302.360181 33.5006 BFGS: 5 19:43:31 296.703510 33.6000 BFGS: 6 19:43:31 291.698834 33.6924 BFGS: 7 19:43:31 287.139534 33.7798 BFGS: 8 19:43:31 282.901497 33.8637 BFGS: 9 19:43:31 278.905407 33.9449 BFGS: 10 19:43:31 275.097959 34.0241 BFGS: 11 19:43:32 271.441793 34.1017 BFGS: 12 19:43:32 267.909765 34.1782 BFGS: 13 19:43:33 264.481529 34.2538 BFGS: 14 19:43:34 261.141398 34.3288 BFGS: 15 19:43:34 257.876965 34.4034 BFGS: 16 19:43:36 254.678178 34.4780 BFGS: 17 19:43:37 251.536707 34.5525 BFGS: 18 19:43:39 248.445491 34.6274 BFGS: 19 19:43:40 245.398411 34.7026 BFGS: 20 19:43:41 242.390044 34.7783 BFGS: 21 19:43:43 239.415456 34.8548 BFGS: 22 19:43:45 236.470041 34.9320 BFGS: 23 19:43:47 233.549244 35.0213 BFGS: 24 19:43:51 230.660994 35.1522 BFGS: 25 19:43:52 227.813124 35.2797 BFGS: 26 19:43:54 224.982221 35.4088 BFGS: 27 19:43:58 222.168858 35.5389 BFGS: 28 19:44:02 219.371186 35.6705 BFGS: 29 19:44:04 216.587715 35.8034 BFGS: 30 19:44:07 213.817008 35.9379 BFGS: 31 19:44:09 211.057711 36.0740 BFGS: 32 19:44:11 208.308545 36.2119 BFGS: 33 19:44:13 205.568302 36.3517 BFGS: 34 19:44:16 202.835837 36.4935 BFGS: 35 19:44:19 200.110067 36.6374 BFGS: 36 19:44:20 197.389961 36.7835 BFGS: 37 19:44:22 194.674539 36.9320 BFGS: 38 19:44:23 191.962866 37.0830 BFGS: 39 19:44:25 189.254046 37.2365 BFGS: 40 19:44:27 186.547223 37.3928 BFGS: 41 19:44:28 183.841572 37.5519 BFGS: 42 19:44:31 181.136301 37.7140 BFGS: 43 19:44:34 178.430643 37.8791 BFGS: 44 19:44:38 175.723859 38.0475 BFGS: 45 19:44:39 173.015234 38.2191 BFGS: 46 19:44:40 170.304072 38.3942 BFGS: 47 19:44:41 167.589700 38.5728 BFGS: 48 19:44:41 164.871463 38.7552 BFGS: 49 19:44:44 162.148723 38.9412 BFGS: 50 19:44:45 159.420858 39.1312 BFGS: 51 19:44:46 156.687264 39.3253 BFGS: 52 19:44:46 153.947350 39.5234 BFGS: 53 19:44:47 151.200540 39.7257 BFGS: 54 19:44:48 148.446273 39.9324 BFGS: 55 19:44:49 145.683999 40.1436 BFGS: 56 19:44:50 142.913183 40.3592 BFGS: 57 19:44:51 140.133304 40.5795 BFGS: 58 19:44:52 137.343851 40.8045 BFGS: 59 19:44:54 134.544328 41.0342 BFGS: 60 19:44:54 131.734252 41.2689 BFGS: 61 19:44:54 128.913152 41.5084 BFGS: 62 19:44:57 126.080571 41.7529 BFGS: 63 19:45:00 123.236067 42.0025 BFGS: 64 19:45:01 120.379209 42.2571 BFGS: 65 19:45:04 117.509584 42.5169 BFGS: 66 19:45:08 114.626794 42.7817 BFGS: 67 19:45:08 111.730457 43.0516 BFGS: 68 19:45:09 108.820207 43.3267 BFGS: 69 19:45:10 105.895699 43.6067 BFGS: 70 19:45:13 102.956606 43.8918 BFGS: 71 19:45:14 100.002621 44.1818 BFGS: 72 19:45:16 97.033461 44.4767 BFGS: 73 19:45:17 94.048867 44.7762 BFGS: 74 19:45:17 91.048605 45.0803 BFGS: 75 19:45:20 88.032469 45.3888 BFGS: 76 19:45:22 85.000282 45.7014 BFGS: 77 19:45:23 81.951901 46.0180 BFGS: 78 19:45:23 78.887214 46.3382 BFGS: 79 19:45:24 75.806150 46.6617 BFGS: 80 19:45:25 72.708675 46.9881 BFGS: 81 19:45:26 69.594798 47.3171 BFGS: 82 19:45:27 66.464573 47.6482 BFGS: 83 19:45:27 63.318105 47.9808 BFGS: 84 19:45:28 60.155549 48.3144 BFGS: 85 19:45:28 56.977116 48.6483 BFGS: 86 19:45:28 53.783075 48.9820 BFGS: 87 19:45:29 50.573761 49.3146 BFGS: 88 19:45:29 47.349572 49.6452 BFGS: 89 19:45:29 44.110978 49.9732 BFGS: 90 19:45:30 40.858524 50.2973 BFGS: 91 19:45:30 37.592834 50.6168 BFGS: 92 19:45:31 34.314613 50.9304 BFGS: 93 19:45:32 31.024655 51.2370 BFGS: 94 19:45:33 27.723843 51.5353 BFGS: 95 19:45:34 24.413158 51.8241 BFGS: 96 19:45:35 21.093680 52.1020 BFGS: 97 19:45:36 17.766597 52.3676 BFGS: 98 19:45:36 14.433206 52.6193 BFGS: 99 19:45:36 11.094920 52.8556 BFGS: 100 19:45:37 7.753279 53.0749 BFGS: 101 19:45:37 4.409952 53.2756 BFGS: 102 19:45:37 1.066752 53.4560 BFGS: 103 19:45:38 -2.274354 53.6144 BFGS: 104 19:45:38 -5.611224 53.7491 BFGS: 105 19:45:38 -8.941517 53.8584 BFGS: 106 19:45:38 -12.262647 53.9406 BFGS: 107 19:45:38 -15.571688 53.9941 BFGS: 108 19:45:39 -18.864982 54.0172 BFGS: 109 19:45:39 -22.142880 54.0084 BFGS: 110 19:45:40 -25.408298 53.9659 BFGS: 111 19:45:40 -28.663954 53.8882 BFGS: 112 19:45:42 -31.912526 53.7735 BFGS: 113 19:45:42 -35.156643 53.6202 BFGS: 114 19:45:43 -38.398927 53.4267 BFGS: 115 19:45:44 -41.641978 53.1914 BFGS: 116 19:45:44 -44.888397 52.9128 BFGS: 117 19:45:45 -48.140776 52.5894 BFGS: 118 19:45:45 -51.401708 52.2197 BFGS: 119 19:45:46 -54.673783 51.8024 BFGS: 120 19:45:46 -57.959589 51.3362 BFGS: 121 19:45:47 -61.261713 50.8199 BFGS: 122 19:45:49 -64.582732 50.2524 BFGS: 123 19:45:50 -67.925216 49.6325 BFGS: 124 19:45:50 -71.291718 48.9594 BFGS: 125 19:45:53 -74.684769 48.2320 BFGS: 126 19:45:54 -78.106869 47.4497 BFGS: 127 19:45:55 -81.560475 46.6115 BFGS: 128 19:45:56 -85.047989 45.7169 BFGS: 129 19:45:57 -88.571740 44.7650 BFGS: 130 19:45:57 -92.133969 43.7554 BFGS: 131 19:45:57 -95.736801 42.6872 BFGS: 132 19:45:58 -99.382225 41.5598 BFGS: 133 19:45:58 -103.072056 40.3724 BFGS: 134 19:45:59 -106.607783 39.1930 BFGS: 135 19:46:00 -109.941044 38.0466 BFGS: 136 19:46:01 -113.092161 36.9349 BFGS: 137 19:46:02 -116.079491 35.8581 BFGS: 138 19:46:02 -118.919440 34.8160 BFGS: 139 19:46:03 -121.626486 33.8074 BFGS: 140 19:46:05 -124.213403 32.8314 BFGS: 141 19:46:05 -126.691340 31.8862 BFGS: 142 19:46:06 -129.070132 30.9705 BFGS: 143 19:46:06 -131.358282 30.0823 BFGS: 144 19:46:07 -133.563396 29.2207 BFGS: 145 19:46:07 -135.691908 28.3831 BFGS: 146 19:46:07 -137.749834 27.5698 BFGS: 147 19:46:08 -139.741908 26.7764 BFGS: 148 19:46:08 -141.673192 26.0066 BFGS: 149 19:46:08 -143.546742 25.2509 BFGS: 150 19:46:08 -145.362453 24.7369 BFGS: 151 19:46:09 -147.124736 24.3785 BFGS: 152 19:46:10 -148.857113 24.0332 BFGS: 153 19:46:11 -150.547133 23.6466 BFGS: 154 19:46:11 -152.209850 23.3168 BFGS: 155 19:46:12 -153.814982 22.8778 BFGS: 156 19:46:13 -155.406254 22.5951 BFGS: 157 19:46:15 -156.925070 22.1158 BFGS: 158 19:46:16 -158.430011 21.8094 BFGS: 159 19:46:17 -159.872779 21.3781 BFGS: 160 19:46:18 -161.283535 21.0201 BFGS: 161 19:46:19 -162.644884 20.6195 BFGS: 162 19:46:20 -163.966936 20.2437 BFGS: 163 19:46:20 -165.244883 19.8552 BFGS: 164 19:46:21 -166.482439 19.4764 BFGS: 165 19:46:22 -167.678731 19.0952 BFGS: 166 19:46:23 -168.835642 18.7192 BFGS: 167 19:46:23 -169.953590 18.3446 BFGS: 168 19:46:24 -171.033936 17.9743 BFGS: 169 19:46:25 -172.077552 17.6071 BFGS: 170 19:46:25 -173.085644 17.2440 BFGS: 171 19:46:25 -174.059241 16.8848 BFGS: 172 19:46:26 -174.999492 16.5301 BFGS: 173 19:46:26 -175.907469 16.1798 BFGS: 174 19:46:26 -176.784277 15.8341 BFGS: 175 19:46:27 -177.630976 15.4931 BFGS: 176 19:46:27 -178.448626 15.1569 BFGS: 177 19:46:28 -179.238252 14.8256 BFGS: 178 19:46:28 -180.000859 14.4992 BFGS: 179 19:46:29 -180.737423 14.1778 BFGS: 180 19:46:29 -181.448893 13.8614 BFGS: 181 19:46:29 -182.136188 13.5499 BFGS: 182 19:46:30 -182.800197 13.2435 BFGS: 183 19:46:30 -183.441781 12.9421 BFGS: 184 19:46:30 -184.061769 12.6456 BFGS: 185 19:46:31 -184.660965 12.3541 BFGS: 186 19:46:32 -185.240140 12.0675 BFGS: 187 19:46:32 -185.800040 11.7857 BFGS: 188 19:46:32 -186.341382 11.5087 BFGS: 189 19:46:33 -186.864856 11.2366 BFGS: 190 19:46:33 -187.371128 10.9691 BFGS: 191 19:46:33 -187.860838 10.7062 BFGS: 192 19:46:34 -188.334602 10.4480 BFGS: 193 19:46:34 -188.793011 10.1943 BFGS: 194 19:46:34 -189.236637 9.9451 BFGS: 195 19:46:35 -189.666026 9.7002 BFGS: 196 19:46:35 -190.081707 9.4597 BFGS: 197 19:46:35 -190.484187 9.2235 BFGS: 198 19:46:36 -190.873954 8.9915 BFGS: 199 19:46:36 -191.251478 8.7636 BFGS: 200 19:46:37 -191.617211 8.5398 BFGS: 201 19:46:37 -191.972580 8.3312 BFGS: 202 19:46:38 -192.337655 8.2097 BFGS: 203 19:46:38 -192.808815 8.4309 BFGS: 204 19:46:39 -193.349976 8.8401 BFGS: 205 19:46:40 -194.024145 9.5217 BFGS: 206 19:46:40 -194.802179 10.2382 BFGS: 207 19:46:40 -195.629348 10.7789 BFGS: 208 19:46:42 -196.481652 11.1145 BFGS: 209 19:46:43 -197.352471 11.3165 BFGS: 210 19:46:44 -198.235652 11.4333 BFGS: 211 19:46:45 -199.124417 11.4853 BFGS: 212 19:46:45 -200.013116 11.4867 BFGS: 213 19:46:46 -200.896892 11.4470 BFGS: 214 19:46:47 -201.771077 11.3719 BFGS: 215 19:46:47 -202.634658 11.2740 BFGS: 216 19:46:48 -203.485742 11.1503 BFGS: 217 19:46:48 -204.323844 11.0089 BFGS: 218 19:46:49 -205.147461 10.8469 BFGS: 219 19:46:49 -205.956166 10.6710 BFGS: 220 19:46:50 -206.748648 10.4773 BFGS: 221 19:46:51 -207.524624 10.2726 BFGS: 222 19:46:53 -208.282830 10.0513 BFGS: 223 19:46:54 -209.023208 9.8217 BFGS: 224 19:46:55 -209.744394 9.5754 BFGS: 225 19:46:56 -210.446727 9.3247 BFGS: 226 19:46:58 -211.128470 9.0541 BFGS: 227 19:46:58 -211.790766 8.7872 BFGS: 228 19:46:59 -212.430878 8.4908 BFGS: 229 19:47:01 -213.051766 8.2169 BFGS: 230 19:47:02 -213.648098 7.8859 BFGS: 231 19:47:02 -214.227142 7.6257 BFGS: 232 19:47:03 -214.777758 7.2424 BFGS: 233 19:47:03 -215.314355 7.0061 BFGS: 234 19:47:05 -215.821072 6.6068 BFGS: 235 19:47:05 -216.311258 6.3299 BFGS: 236 19:47:06 -216.775125 5.9609 BFGS: 237 19:47:07 -217.218738 5.6442 BFGS: 238 19:47:07 -217.642113 5.5570 BFGS: 239 19:47:08 -218.055813 5.5245 BFGS: 240 19:47:09 -218.455272 5.4976 BFGS: 241 19:47:10 -218.837738 5.4722 BFGS: 242 19:47:10 -219.209939 5.4473 BFGS: 243 19:47:11 -219.575491 5.4227 BFGS: 244 19:47:11 -219.936470 5.3982 BFGS: 245 19:47:11 -220.294128 5.3739 BFGS: 246 19:47:12 -220.649249 5.3496 BFGS: 247 19:47:12 -221.002335 5.3254 BFGS: 248 19:47:12 -221.353714 5.3013 BFGS: 249 19:47:12 -221.703601 5.2772 BFGS: 250 19:47:13 -222.052136 5.2532 BFGS: 251 19:47:14 -222.399407 5.2293 BFGS: 252 19:47:14 -222.745467 5.2054 BFGS: 253 19:47:14 -223.090345 5.1815 BFGS: 254 19:47:15 -223.434052 5.1577 BFGS: 255 19:47:15 -223.776585 5.1340 BFGS: 256 19:47:15 -224.117934 5.1103 BFGS: 257 19:47:16 -224.458081 5.0866 BFGS: 258 19:47:16 -224.797003 5.0630 BFGS: 259 19:47:17 -225.134676 5.0394 BFGS: 260 19:47:17 -225.471072 5.0159 BFGS: 261 19:47:18 -225.806164 4.9924 BFGS: 262 19:47:18 -226.139922 4.9689 BFGS: 263 19:47:19 -226.472317 4.9455 BFGS: 264 19:47:20 -226.803320 4.9221 BFGS: 265 19:47:22 -227.132905 4.8988 BFGS: 266 19:47:25 -227.461042 4.8755 BFGS: 267 19:47:29 -227.787707 4.8522 BFGS: 268 19:47:30 -228.112873 4.8289 BFGS: 269 19:47:32 -228.436517 4.8057 BFGS: 270 19:47:33 -228.758616 4.7825 BFGS: 271 19:47:35 -229.079148 4.7594 BFGS: 272 19:47:36 -229.398093 4.7362 BFGS: 273 19:47:37 -229.715432 4.7131 BFGS: 274 19:47:38 -230.031147 4.6901 BFGS: 275 19:47:38 -230.345221 4.6670 BFGS: 276 19:47:39 -230.657639 4.6440 BFGS: 277 19:47:40 -230.968386 4.6210 BFGS: 278 19:47:40 -231.277450 4.5981 BFGS: 279 19:47:41 -231.584817 4.5752 BFGS: 280 19:47:41 -231.890478 4.5523 BFGS: 281 19:47:42 -232.194422 4.5294 BFGS: 282 19:47:42 -232.496640 4.5066 BFGS: 283 19:47:43 -232.797124 4.4838 BFGS: 284 19:47:43 -233.095866 4.4610 BFGS: 285 19:47:44 -233.392860 4.4382 BFGS: 286 19:47:45 -233.688100 4.4155 BFGS: 287 19:47:45 -233.981580 4.3928 BFGS: 288 19:47:46 -234.273298 4.3701 BFGS: 289 19:47:47 -234.563248 4.3475 BFGS: 290 19:47:48 -234.851428 4.3249 BFGS: 291 19:47:48 -235.137836 4.3023 BFGS: 292 19:47:48 -235.422469 4.2797 BFGS: 293 19:47:48 -235.705325 4.2571 BFGS: 294 19:47:48 -235.986405 4.2346 BFGS: 295 19:47:49 -236.265707 4.2121 BFGS: 296 19:47:50 -236.543231 4.1897 BFGS: 297 19:47:51 -236.818977 4.1672 BFGS: 298 19:47:52 -237.092946 4.1448 BFGS: 299 19:47:53 -237.365139 4.1224 BFGS: 300 19:47:53 -237.635557 4.1000 BFGS: 301 19:47:53 -237.904202 4.0777 BFGS: 302 19:47:54 -238.171075 4.0554 BFGS: 303 19:47:54 -238.436179 4.0331 BFGS: 304 19:47:54 -238.699515 4.0108 BFGS: 305 19:47:54 -238.961086 3.9886 BFGS: 306 19:47:55 -239.220896 3.9664 BFGS: 307 19:47:55 -239.478946 3.9442 BFGS: 308 19:47:55 -239.735240 3.9220 BFGS: 309 19:47:55 -239.989780 3.8999 BFGS: 310 19:47:56 -240.242571 3.8777 BFGS: 311 19:47:57 -240.493616 3.8556 BFGS: 312 19:47:58 -240.742918 3.8336 BFGS: 313 19:47:58 -240.990481 3.8115 BFGS: 314 19:48:01 -241.236308 3.7895 BFGS: 315 19:48:02 -241.480404 3.7675 BFGS: 316 19:48:03 -241.722773 3.7455 BFGS: 317 19:48:06 -241.963418 3.7236 BFGS: 318 19:48:06 -242.202344 3.7016 BFGS: 319 19:48:07 -242.439555 3.6797 BFGS: 320 19:48:08 -242.675054 3.6578 BFGS: 321 19:48:09 -242.908847 3.6360 BFGS: 322 19:48:09 -243.140938 3.6141 BFGS: 323 19:48:09 -243.371330 3.5923 BFGS: 324 19:48:09 -243.600029 3.5705 BFGS: 325 19:48:10 -243.827039 3.5488 BFGS: 326 19:48:10 -244.052363 3.5270 BFGS: 327 19:48:11 -244.276008 3.5053 BFGS: 328 19:48:11 -244.497977 3.4836 BFGS: 329 19:48:11 -244.718274 3.4619 BFGS: 330 19:48:12 -244.936905 3.4403 BFGS: 331 19:48:12 -245.153873 3.4186 BFGS: 332 19:48:13 -245.369184 3.3970 BFGS: 333 19:48:13 -245.582842 3.3754 BFGS: 334 19:48:14 -245.794851 3.3538 BFGS: 335 19:48:14 -246.005217 3.3323 BFGS: 336 19:48:14 -246.213944 3.3108 BFGS: 337 19:48:15 -246.421036 3.2893 BFGS: 338 19:48:16 -246.626498 3.2678 BFGS: 339 19:48:17 -246.830334 3.2463 BFGS: 340 19:48:18 -247.032599 3.2275 BFGS: 341 19:48:18 -247.233362 3.2095 BFGS: 342 19:48:18 -247.432795 3.1913 BFGS: 343 19:48:19 -247.631043 3.1730 BFGS: 344 19:48:19 -247.828201 3.1547 BFGS: 345 19:48:19 -248.024328 3.1363 BFGS: 346 19:48:20 -248.219465 3.1178 BFGS: 347 19:48:20 -248.413638 3.0994 BFGS: 348 19:48:20 -248.606862 3.0809 BFGS: 349 19:48:21 -248.799148 3.0625 BFGS: 350 19:48:21 -248.990503 3.0440 BFGS: 351 19:48:22 -249.180928 3.0256 BFGS: 352 19:48:22 -249.370426 3.0072 BFGS: 353 19:48:23 -249.558997 2.9889 BFGS: 354 19:48:24 -249.746640 2.9705 BFGS: 355 19:48:25 -249.933355 2.9522 BFGS: 356 19:48:25 -250.119141 2.9340 BFGS: 357 19:48:26 -250.303997 2.9157 BFGS: 358 19:48:27 -250.487922 2.8976 BFGS: 359 19:48:28 -250.670916 2.8794 BFGS: 360 19:48:29 -250.852977 2.8614 BFGS: 361 19:48:29 -251.034107 2.8433 BFGS: 362 19:48:30 -251.214303 2.8253 BFGS: 363 19:48:32 -251.393567 2.8074 BFGS: 364 19:48:33 -251.571898 2.7895 BFGS: 365 19:48:35 -251.749296 2.7717 BFGS: 366 19:48:37 -251.925761 2.7539 BFGS: 367 19:48:38 -252.101294 2.7362 BFGS: 368 19:48:39 -252.275894 2.7186 BFGS: 369 19:48:40 -252.449562 2.7010 BFGS: 370 19:48:42 -252.622299 2.6834 BFGS: 371 19:48:43 -252.794104 2.6659 BFGS: 372 19:48:44 -252.964977 2.6485 BFGS: 373 19:48:44 -253.134920 2.6311 BFGS: 374 19:48:45 -253.303932 2.6137 BFGS: 375 19:48:45 -253.472014 2.5965 BFGS: 376 19:48:45 -253.639165 2.5792 BFGS: 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0.8733 BFGS: 2182 20:08:55 -315.475182 0.8734 BFGS: 2183 20:08:56 -315.494551 0.8735 BFGS: 2184 20:08:56 -315.513782 0.8736 BFGS: 2185 20:08:57 -315.532878 0.8735 BFGS: 2186 20:08:59 -315.551842 0.8734 BFGS: 2187 20:08:59 -315.570678 0.8732 BFGS: 2188 20:08:59 -315.589389 0.8729 BFGS: 2189 20:09:00 -315.607978 0.8726 BFGS: 2190 20:09:01 -315.626448 0.8722 BFGS: 2191 20:09:02 -315.644801 0.8717 BFGS: 2192 20:09:03 -315.663039 0.8712 BFGS: 2193 20:09:04 -315.681166 0.8706 BFGS: 2194 20:09:04 -315.699183 0.8699 BFGS: 2195 20:09:05 -315.717092 0.8692 BFGS: 2196 20:09:05 -315.734897 0.8684 BFGS: 2197 20:09:05 -315.752597 0.8675 BFGS: 2198 20:09:05 -315.770196 0.8666 BFGS: 2199 20:09:06 -315.787696 0.8657 BFGS: 2200 20:09:07 -315.805097 0.8646 BFGS: 2201 20:09:07 -315.822401 0.8636 BFGS: 2202 20:09:08 -315.839610 0.8624 BFGS: 2203 20:09:08 -315.856726 0.8612 BFGS: 2204 20:09:09 -315.873750 0.8600 BFGS: 2205 20:09:09 -315.890682 0.8587 BFGS: 2206 20:09:09 -315.907525 0.8573 BFGS: 2207 20:09:10 -315.924279 0.8559 BFGS: 2208 20:09:11 -315.940945 0.8545 BFGS: 2209 20:09:11 -315.957526 0.8530 BFGS: 2210 20:09:12 -315.974021 0.8514 BFGS: 2211 20:09:12 -315.990431 0.8498 BFGS: 2212 20:09:14 -316.006758 0.8481 BFGS: 2213 20:09:15 -316.023002 0.8464 BFGS: 2214 20:09:15 -316.039165 0.8447 BFGS: 2215 20:09:16 -316.055246 0.8429 BFGS: 2216 20:09:17 -316.071247 0.8410 BFGS: 2217 20:09:17 -316.087169 0.8391 BFGS: 2218 20:09:18 -316.103011 0.8372 BFGS: 2219 20:09:19 -316.118775 0.8352 BFGS: 2220 20:09:20 -316.134461 0.8332 BFGS: 2221 20:09:21 -316.150070 0.8311 BFGS: 2222 20:09:21 -316.165603 0.8290 BFGS: 2223 20:09:22 -316.181059 0.8268 BFGS: 2224 20:09:22 -316.196439 0.8246 BFGS: 2225 20:09:23 -316.211744 0.8223 BFGS: 2226 20:09:24 -316.226974 0.8200 BFGS: 2227 20:09:25 -316.242129 0.8177 BFGS: 2228 20:09:25 -316.257210 0.8153 BFGS: 2229 20:09:26 -316.272217 0.8129 BFGS: 2230 20:09:27 -316.287151 0.8104 BFGS: 2231 20:09:28 -316.302011 0.8079 BFGS: 2232 20:09:28 -316.316798 0.8054 BFGS: 2233 20:09:29 -316.331512 0.8028 BFGS: 2234 20:09:29 -316.346153 0.8002 BFGS: 2235 20:09:30 -316.360722 0.7975 BFGS: 2236 20:09:30 -316.375219 0.7948 BFGS: 2237 20:09:31 -316.389643 0.7921 BFGS: 2238 20:09:31 -316.403995 0.7893 BFGS: 2239 20:09:32 -316.418276 0.7865 BFGS: 2240 20:09:33 -316.432485 0.7836 BFGS: 2241 20:09:33 -316.446621 0.7807 BFGS: 2242 20:09:34 -316.460687 0.7778 BFGS: 2243 20:09:35 -316.474680 0.7748 BFGS: 2244 20:09:35 -316.488602 0.7718 BFGS: 2245 20:09:35 -316.502453 0.7688 BFGS: 2246 20:09:36 -316.516232 0.7657 BFGS: 2247 20:09:36 -316.529939 0.7626 BFGS: 2248 20:09:37 -316.543575 0.7594 BFGS: 2249 20:09:37 -316.557139 0.7562 BFGS: 2250 20:09:38 -316.570631 0.7530 BFGS: 2251 20:09:39 -316.584052 0.7498 BFGS: 2252 20:09:41 -316.597401 0.7465 BFGS: 2253 20:09:42 -316.610679 0.7431 BFGS: 2254 20:09:42 -316.623884 0.7398 BFGS: 2255 20:09:43 -316.637017 0.7364 BFGS: 2256 20:09:45 -316.650079 0.7330 BFGS: 2257 20:09:45 -316.663068 0.7295 BFGS: 2258 20:09:46 -316.675984 0.7260 BFGS: 2259 20:09:46 -316.688829 0.7225 BFGS: 2260 20:09:46 -316.701600 0.7189 BFGS: 2261 20:09:46 -316.714299 0.7154 BFGS: 2262 20:09:47 -316.726925 0.7117 BFGS: 2263 20:09:47 -316.739478 0.7081 BFGS: 2264 20:09:47 -316.751958 0.7044 BFGS: 2265 20:09:48 -316.764365 0.7007 BFGS: 2266 20:09:49 -316.776698 0.6970 BFGS: 2267 20:09:51 -316.788957 0.6932 BFGS: 2268 20:09:52 -316.801143 0.6895 BFGS: 2269 20:09:53 -316.813255 0.6857 BFGS: 2270 20:09:54 -316.825292 0.6818 BFGS: 2271 20:09:54 -316.837255 0.6780 BFGS: 2272 20:09:55 -316.849144 0.6741 BFGS: 2273 20:09:56 -316.860958 0.6702 BFGS: 2274 20:09:58 -316.872697 0.6663 BFGS: 2275 20:09:58 -316.884361 0.6623 BFGS: 2276 20:10:00 -316.895950 0.6584 BFGS: 2277 20:10:01 -316.907463 0.6544 BFGS: 2278 20:10:02 -316.918902 0.6505 BFGS: 2279 20:10:03 -316.930264 0.6465 BFGS: 2280 20:10:04 -316.941552 0.6425 BFGS: 2281 20:10:04 -316.952763 0.6385 BFGS: 2282 20:10:06 -316.963899 0.6346 BFGS: 2283 20:10:06 -316.974960 0.6307 BFGS: 2284 20:10:06 -316.985945 0.6268 BFGS: 2285 20:10:07 -316.996856 0.6231 BFGS: 2286 20:10:08 -317.007693 0.6196 BFGS: 2287 20:10:10 -317.018457 0.6160 BFGS: 2288 20:10:12 -317.029146 0.6121 BFGS: 2289 20:10:12 -317.039760 0.6081 BFGS: 2290 20:10:12 -317.050297 0.6039 BFGS: 2291 20:10:12 -317.060756 0.5995 BFGS: 2292 20:10:13 -317.071137 0.5951 BFGS: 2293 20:10:14 -317.081438 0.5905 BFGS: 2294 20:10:14 -317.091659 0.5859 BFGS: 2295 20:10:14 -317.101799 0.5811 BFGS: 2296 20:10:15 -317.111857 0.5763 BFGS: 2297 20:10:16 -317.121832 0.5714 BFGS: 2298 20:10:16 -317.131725 0.5664 BFGS: 2299 20:10:18 -317.141533 0.5613 BFGS: 2300 20:10:19 -317.151257 0.5562 BFGS: 2301 20:10:19 -317.160895 0.5510 BFGS: 2302 20:10:20 -317.170447 0.5457 BFGS: 2303 20:10:20 -317.179913 0.5404 BFGS: 2304 20:10:20 -317.189290 0.5349 BFGS: 2305 20:10:21 -317.198579 0.5294 BFGS: 2306 20:10:22 -317.207778 0.5239 BFGS: 2307 20:10:23 -317.216888 0.5182 BFGS: 2308 20:10:24 -317.225907 0.5125 BFGS: 2309 20:10:25 -317.234833 0.5068 BFGS: 2310 20:10:25 -317.243668 0.5009 BFGS: 2311 20:10:26 -317.252409 0.4950 BFGS: 2312 20:10:26 -317.261056 0.4890 BFGS: 2313 20:10:27 -317.269607 0.4830 BFGS: 2314 20:10:27 -317.278063 0.4769 BFGS: 2315 20:10:28 -317.286422 0.4707 BFGS: 2316 20:10:28 -317.294683 0.4645 BFGS: 2317 20:10:28 -317.302846 0.4581 BFGS: 2318 20:10:29 -317.310909 0.4518 BFGS: 2319 20:10:29 -317.318872 0.4453 BFGS: 2320 20:10:30 -317.326734 0.4388 BFGS: 2321 20:10:30 -317.334493 0.4322 BFGS: 2322 20:10:30 -317.342149 0.4255 BFGS: 2323 20:10:31 -317.349701 0.4188 BFGS: 2324 20:10:32 -317.357148 0.4120 BFGS: 2325 20:10:32 -317.364488 0.4051 BFGS: 2326 20:10:32 -317.371721 0.3982 BFGS: 2327 20:10:32 -317.378846 0.3911 BFGS: 2328 20:10:33 -317.385862 0.3841 BFGS: 2329 20:10:34 -317.392767 0.3769 BFGS: 2330 20:10:34 -317.399561 0.3696 BFGS: 2331 20:10:35 -317.406243 0.3623 BFGS: 2332 20:10:35 -317.412810 0.3549 BFGS: 2333 20:10:36 -317.419263 0.3475 BFGS: 2334 20:10:37 -317.425600 0.3399 BFGS: 2335 20:10:37 -317.431820 0.3323 BFGS: 2336 20:10:37 -317.437921 0.3246 BFGS: 2337 20:10:38 -317.443903 0.3168 BFGS: 2338 20:10:38 -317.449764 0.3090 BFGS: 2339 20:10:38 -317.455503 0.3010 BFGS: 2340 20:10:39 -317.461118 0.2930 BFGS: 2341 20:10:40 -317.466609 0.2849 BFGS: 2342 20:10:40 -317.471973 0.2767 BFGS: 2343 20:10:41 -317.477210 0.2684 BFGS: 2344 20:10:41 -317.482318 0.2600 BFGS: 2345 20:10:41 -317.487296 0.2516 BFGS: 2346 20:10:42 -317.492141 0.2430 BFGS: 2347 20:10:43 -317.496853 0.2343 BFGS: 2348 20:10:43 -317.501430 0.2256 BFGS: 2349 20:10:43 -317.505870 0.2167 BFGS: 2350 20:10:44 -317.510172 0.2078 BFGS: 2351 20:10:44 -317.514333 0.1987 BFGS: 2352 20:10:44 -317.518353 0.1895 BFGS: 2353 20:10:44 -317.522228 0.1802 BFGS: 2354 20:10:44 -317.525958 0.1708 BFGS: 2355 20:10:44 -317.529540 0.1613 BFGS: 2356 20:10:45 -317.532971 0.1516 BFGS: 2357 20:10:45 -317.536251 0.1419 BFGS: 2358 20:10:45 -317.539375 0.1319 BFGS: 2359 20:10:46 -317.542343 0.1270 BFGS: 2360 20:10:46 -317.545152 0.1248 BFGS: 2361 20:10:46 -317.547798 0.1225 BFGS: 2362 20:10:47 -317.550279 0.1202 BFGS: 2363 20:10:47 -317.552592 0.1178 BFGS: 2364 20:10:47 -317.554733 0.1153 BFGS: 2365 20:10:48 -317.556700 0.1128 BFGS: 2366 20:10:48 -317.558489 0.1101 BFGS: 2367 20:10:48 -317.560095 0.1073 BFGS: 2368 20:10:49 -317.561515 0.1044 BFGS: 2369 20:10:49 -317.562745 0.1013 BFGS: 2370 20:10:49 -317.563782 0.0979 BFGS: 2371 20:10:50 -317.564624 0.0942 BFGS: 2372 20:10:50 -317.565278 0.0900 BFGS: 2373 20:10:50 -317.565790 0.0845 BFGS: 2374 20:10:50 -317.566182 0.0811 BFGS: 2375 20:10:51 -317.567599 0.0760 BFGS: 2376 20:10:51 -317.568944 0.0842 BFGS: 2377 20:10:51 -317.569990 0.0864 BFGS: 2378 20:10:51 -317.570927 0.0863 BFGS: 2379 20:10:51 -317.571788 0.0850 BFGS: 2380 20:10:52 -317.572582 0.0830 BFGS: 2381 20:10:52 -317.573309 0.0805 BFGS: 2382 20:10:52 -317.573970 0.0778 BFGS: 2383 20:10:52 -317.574563 0.0749 BFGS: 2384 20:10:52 -317.575089 0.0719 BFGS: 2385 20:10:53 -317.575546 0.0689 BFGS: 2386 20:10:53 -317.575935 0.0658 BFGS: 2387 20:10:53 -317.576255 0.0628 BFGS: 2388 20:10:53 -317.576506 0.0597 BFGS: 2389 20:10:55 -317.576688 0.0567 BFGS: 2390 20:10:56 -317.576802 0.0536 BFGS: 2391 20:10:56 -317.576849 0.0506 BFGS: 2392 20:10:56 -317.576856 0.0503 BFGS: 2393 20:10:57 -317.576886 0.0494 BFGS: 2394 20:10:57 -317.576936 0.0494 BFGS: 2395 20:10:58 -317.577020 0.0510 BFGS: 2396 20:10:59 -317.577094 0.0543 BFGS: 2397 20:10:59 -317.577133 0.0570 BFGS: 2398 20:11:00 -317.577156 0.0582 BFGS: 2399 20:11:00 -317.577193 0.0588 BFGS: 2400 20:11:00 -317.577279 0.0583 BFGS: 2401 20:11:01 -317.577461 0.0550 BFGS: 2402 20:11:01 -317.577766 0.0469 BFGS: 2403 20:11:02 -317.578292 0.0282 BFGS: 2404 20:11:03 -317.578701 0.0354 BFGS: 2405 20:11:03 -317.578874 0.0347 BFGS: 2406 20:11:03 -317.578936 0.0303 BFGS: 2407 20:11:03 -317.578970 0.0254 BFGS: 2408 20:11:04 -317.579030 0.0153 BFGS: 2409 20:11:05 -317.579086 0.0043 BFGS: 2410 20:11:05 -317.579113 0.0012 BFGS: 2411 20:11:07 -317.579118 0.0008 BFGS: 2412 20:11:08 -317.579118 0.0001 BFGS: 2413 20:11:09 -317.579118 0.0001 BFGS: 2414 20:11:09 -317.579118 0.0000 BFGS: 2415 20:11:11 -317.579118 0.0000 BFGS: 2416 20:11:12 -317.579118 0.0000 BFGS: 2417 20:11:13 -317.579118 0.0000 BFGS: 2418 20:11:14 -317.579118 0.0000 Minimization converged after 2418 steps. Maximum force component: 5.313911437612729e-10 eV/Angstrom Maximum stress component: 1.8655474745009542e-11 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] [3.02427896e-01 0.00000000e+00 9.60466794e-34] [6.97572104e-01 0.00000000e+00 1.92357603e-34] [9.47572104e-01 2.50000000e-01 2.50000000e-01] [5.52427896e-01 2.50000000e-01 2.50000000e-01] [3.02427896e-01 5.00000000e-01 5.00000000e-01] [6.97572104e-01 5.00000000e-01 5.00000000e-01] [9.47572104e-01 7.50000000e-01 7.50000000e-01] [5.52427896e-01 7.50000000e-01 7.50000000e-01] [8.02427896e-01 0.00000000e+00 5.00000000e-01] [1.97572104e-01 0.00000000e+00 5.00000000e-01] [4.47572104e-01 2.50000000e-01 7.50000000e-01] [5.24278957e-02 2.50000000e-01 7.50000000e-01] [8.02427896e-01 5.00000000e-01 9.60875491e-34] [1.97572104e-01 5.00000000e-01 1.34840751e-33] [4.47572104e-01 7.50000000e-01 2.50000000e-01] [5.24278957e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 1.86356582e-01 0.00000000e+00] [0.00000000e+00 8.13643418e-01 0.00000000e+00] [2.50000000e-01 6.36434178e-02 2.50000000e-01] [2.50000000e-01 4.36356582e-01 2.50000000e-01] [0.00000000e+00 6.86356582e-01 5.00000000e-01] [0.00000000e+00 3.13643418e-01 5.00000000e-01] [2.50000000e-01 5.63643418e-01 7.50000000e-01] [2.50000000e-01 9.36356582e-01 7.50000000e-01] [5.00000000e-01 1.86356582e-01 5.00000000e-01] [5.00000000e-01 8.13643418e-01 5.00000000e-01] [7.50000000e-01 6.36434178e-02 7.50000000e-01] [7.50000000e-01 4.36356582e-01 7.50000000e-01] [5.00000000e-01 6.86356582e-01 1.92592994e-34] [5.00000000e-01 3.13643418e-01 5.77778983e-34] [7.50000000e-01 5.63643418e-01 2.50000000e-01] [7.50000000e-01 9.36356582e-01 2.50000000e-01]] cellpar = Cell([9.662371886142619, 15.281182697246605, 4.860132354850843]) forces = [[ 5.33558720e-29 3.61641828e-29 -3.83396841e-30] [ 1.33389680e-29 9.79446619e-30 4.79246051e-30] [-8.57505086e-30 4.14381262e-30 2.87547631e-30] [ 8.33685500e-30 3.76710238e-31 -2.08472032e-29] [-9.52783429e-30 -3.01368190e-30 0.00000000e+00] [-7.62226743e-30 3.01368190e-30 -5.75095261e-30] [ 1.66737100e-29 1.58218300e-29 -1.12622822e-29] [-2.82262091e-29 -2.78765576e-29 1.69533291e-29] [-1.04806177e-29 -9.79446619e-30 0.00000000e+00] [ 7.62226743e-30 4.52052286e-30 4.79246051e-30] [ 1.61973183e-29 1.05478867e-29 6.23019866e-30] [ 5.24030886e-30 2.26026143e-30 2.93538206e-30] [-1.52445349e-29 3.01368190e-29 1.15019052e-29] [ 0.00000000e+00 0.00000000e+00 3.83396841e-30] [-1.52445349e-29 -1.20547276e-29 0.00000000e+00] [-3.04890697e-29 -3.61641828e-29 1.15019052e-29] [-2.09463948e-10 -5.27394333e-30 -8.62642892e-30] [ 2.09463948e-10 -3.76710238e-31 -6.76935047e-30] [ 2.09463948e-10 -1.50684095e-30 5.75095261e-30] [-2.09463948e-10 0.00000000e+00 -7.66793682e-30] [-2.09463948e-10 -1.50684095e-30 -3.35472236e-30] [ 2.09463948e-10 -3.01368190e-30 1.15019052e-29] [ 2.09463948e-10 -1.50684095e-30 -3.83396841e-30] [-2.09463948e-10 0.00000000e+00 -1.15019052e-29] [-2.09463948e-10 -4.52052286e-30 -5.75095261e-30] [ 2.09463948e-10 0.00000000e+00 3.83396841e-30] [ 2.09463948e-10 -1.50684095e-30 -2.87547631e-30] [-2.09463948e-10 7.53420476e-31 -8.62642892e-30] [-2.09463948e-10 -1.50684095e-30 -1.91698420e-30] [ 2.09463948e-10 -4.52052286e-30 1.15019052e-29] [ 2.09463948e-10 0.00000000e+00 -9.58492102e-31] [-2.09463948e-10 0.00000000e+00 -1.15019052e-29] [-5.81197892e-29 5.31391144e-10 -1.48566276e-29] [-1.02424219e-29 -5.31391144e-10 2.20453184e-29] [-2.28668023e-29 -5.31391144e-10 1.15019052e-29] [ 4.57336046e-29 5.31391144e-10 7.66793682e-30] [ 4.19224709e-29 5.31391144e-10 3.83396841e-30] [-1.14334011e-29 -5.31391144e-10 -1.53358736e-29] [ 7.62226743e-30 -5.31391144e-10 -3.83396841e-30] [-2.28668023e-29 5.31391144e-10 0.00000000e+00] [ 2.28668023e-29 5.31391144e-10 -3.83396841e-30] [-6.09781395e-29 -5.31391144e-10 -3.83396841e-30] [-1.90556686e-29 -5.31391144e-10 0.00000000e+00] [-3.81113372e-30 5.31391144e-10 -1.05434131e-29] [-7.62226743e-30 5.31391144e-10 -9.58492102e-31] [ 2.28668023e-29 -5.31391144e-10 1.62943657e-29] [-2.66779360e-29 -5.31391144e-10 7.66793682e-30] [-3.81113372e-30 5.31391144e-10 7.66793682e-30]] stress = [-1.86554747e-11 -1.60895520e-11 6.50475308e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.616231623810727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0