element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 19:44:21 -602.733572 3.2915 BFGS: 1 19:44:21 -606.830932 1.2668 BFGS: 2 19:44:22 -607.311482 0.6816 BFGS: 3 19:44:22 -607.616982 0.4235 BFGS: 4 19:44:23 -607.678554 0.4173 BFGS: 5 19:44:24 -607.724591 0.4197 BFGS: 6 19:44:30 -607.738436 0.4267 BFGS: 7 19:44:39 -607.748683 0.4316 BFGS: 8 19:44:47 -607.762085 0.4318 BFGS: 9 19:44:52 -607.780521 0.4244 BFGS: 10 19:45:00 -607.797839 0.4134 BFGS: 11 19:45:09 -607.814549 0.4014 BFGS: 12 19:45:13 -607.830731 0.3895 BFGS: 13 19:45:15 -607.846841 0.3783 BFGS: 14 19:45:23 -607.863138 0.3678 BFGS: 15 19:45:24 -607.879739 0.3579 BFGS: 16 19:45:25 -607.896664 0.3488 BFGS: 17 19:45:26 -607.913885 0.3401 BFGS: 18 19:45:28 -607.931351 0.3318 BFGS: 19 19:45:36 -607.949003 0.3239 BFGS: 20 19:45:43 -607.966780 0.3164 BFGS: 21 19:45:45 -607.984622 0.3091 BFGS: 22 19:45:47 -608.002471 0.3021 BFGS: 23 19:45:49 -608.020271 0.2953 BFGS: 24 19:45:51 -608.037973 0.2887 BFGS: 25 19:45:53 -608.055529 0.2822 BFGS: 26 19:45:55 -608.072895 0.2760 BFGS: 27 19:45:58 -608.090033 0.2699 BFGS: 28 19:45:58 -608.106908 0.2639 BFGS: 29 19:45:59 -608.123487 0.2581 BFGS: 30 19:46:01 -608.139746 0.2523 BFGS: 31 19:46:03 -608.155658 0.2467 BFGS: 32 19:46:04 -608.171205 0.2412 BFGS: 33 19:46:05 -608.186371 0.2358 BFGS: 34 19:46:07 -608.201140 0.2305 BFGS: 35 19:46:08 -608.215503 0.2252 BFGS: 36 19:46:09 -608.229452 0.2201 BFGS: 37 19:46:10 -608.242980 0.2150 BFGS: 38 19:46:12 -608.256086 0.2100 BFGS: 39 19:46:14 -608.268769 0.2050 BFGS: 40 19:46:18 -608.281031 0.2001 BFGS: 41 19:46:20 -608.292880 0.1953 BFGS: 42 19:46:22 -608.304330 0.1905 BFGS: 43 19:46:22 -608.315413 0.1858 BFGS: 44 19:46:23 -608.326105 0.1811 BFGS: 45 19:46:25 -608.336354 0.1766 BFGS: 46 19:46:27 -608.346157 0.1819 BFGS: 47 19:46:29 -608.355517 0.1889 BFGS: 48 19:46:29 -608.364441 0.1959 BFGS: 49 19:46:30 -608.372941 0.2028 BFGS: 50 19:46:30 -608.381026 0.2097 BFGS: 51 19:46:31 -608.388710 0.2165 BFGS: 52 19:46:32 -608.396008 0.2233 BFGS: 53 19:46:33 -608.402935 0.2300 BFGS: 54 19:46:34 -608.409509 0.2366 BFGS: 55 19:46:35 -608.415750 0.2432 BFGS: 56 19:46:36 -608.421678 0.2497 BFGS: 57 19:46:36 -608.427315 0.2561 BFGS: 58 19:46:37 -608.432686 0.2624 BFGS: 59 19:46:38 -608.437816 0.2686 BFGS: 60 19:46:38 -608.442733 0.2747 BFGS: 61 19:46:38 -608.447465 0.2806 BFGS: 62 19:46:39 -608.452041 0.2865 BFGS: 63 19:46:41 -608.456493 0.2922 BFGS: 64 19:46:41 -608.460854 0.2978 BFGS: 65 19:46:44 -608.465153 0.3032 BFGS: 66 19:46:44 -608.469425 0.3085 BFGS: 67 19:46:45 -608.473700 0.3137 BFGS: 68 19:46:47 -608.478007 0.3186 BFGS: 69 19:46:48 -608.482376 0.3235 BFGS: 70 19:46:51 -608.486833 0.3281 BFGS: 71 19:46:52 -608.491402 0.3326 BFGS: 72 19:46:53 -608.496103 0.3369 BFGS: 73 19:46:54 -608.500956 0.3411 BFGS: 74 19:46:56 -608.505976 0.3451 BFGS: 75 19:46:56 -608.511176 0.3489 BFGS: 76 19:46:57 -608.516566 0.3526 BFGS: 77 19:46:57 -608.522155 0.3561 BFGS: 78 19:46:58 -608.527949 0.3595 BFGS: 79 19:46:59 -608.533952 0.3627 BFGS: 80 19:47:00 -608.540166 0.3658 BFGS: 81 19:47:01 -608.546595 0.3687 BFGS: 82 19:47:03 -608.553236 0.3715 BFGS: 83 19:47:07 -608.560091 0.3741 BFGS: 84 19:47:09 -608.567157 0.3766 BFGS: 85 19:47:10 -608.574432 0.3790 BFGS: 86 19:47:14 -608.581914 0.3813 BFGS: 87 19:47:16 -608.589600 0.3835 BFGS: 88 19:47:17 -608.597485 0.3855 BFGS: 89 19:47:18 -608.605568 0.3875 BFGS: 90 19:47:19 -608.613843 0.3893 BFGS: 91 19:47:20 -608.622307 0.3910 BFGS: 92 19:47:21 -608.630956 0.3927 BFGS: 93 19:47:22 -608.639786 0.3942 BFGS: 94 19:47:25 -608.648794 0.3957 BFGS: 95 19:47:26 -608.657974 0.3970 BFGS: 96 19:47:31 -608.667324 0.3983 BFGS: 97 19:47:33 -608.676839 0.3995 BFGS: 98 19:47:35 -608.686515 0.4006 BFGS: 99 19:47:35 -608.696349 0.4016 BFGS: 100 19:47:39 -608.706337 0.4026 BFGS: 101 19:47:39 -608.716476 0.4035 BFGS: 102 19:47:43 -608.726761 0.4043 BFGS: 103 19:47:43 -608.737190 0.4050 BFGS: 104 19:47:44 -608.747759 0.4057 BFGS: 105 19:47:44 -608.758464 0.4063 BFGS: 106 19:47:45 -608.769303 0.4068 BFGS: 107 19:47:47 -608.780272 0.4073 BFGS: 108 19:47:48 -608.791369 0.4077 BFGS: 109 19:47:49 -608.802589 0.4080 BFGS: 110 19:47:49 -608.813931 0.4083 BFGS: 111 19:47:50 -608.825392 0.4086 BFGS: 112 19:47:51 -608.836968 0.4087 BFGS: 113 19:47:52 -608.848656 0.4088 BFGS: 114 19:47:52 -608.860455 0.4089 BFGS: 115 19:47:53 -608.872362 0.4089 BFGS: 116 19:47:54 -608.884373 0.4089 BFGS: 117 19:47:54 -608.896486 0.4088 BFGS: 118 19:47:55 -608.908700 0.4087 BFGS: 119 19:47:56 -608.921010 0.4085 BFGS: 120 19:47:57 -608.933416 0.4082 BFGS: 121 19:47:58 -608.945914 0.4079 BFGS: 122 19:47:58 -608.958502 0.4076 BFGS: 123 19:47:58 -608.971178 0.4072 BFGS: 124 19:47:59 -608.983940 0.4068 BFGS: 125 19:48:01 -608.996785 0.4063 BFGS: 126 19:48:03 -609.009710 0.4058 BFGS: 127 19:48:03 -609.022715 0.4053 BFGS: 128 19:48:05 -609.035796 0.4047 BFGS: 129 19:48:05 -609.048951 0.4040 BFGS: 130 19:48:08 -609.062179 0.4034 BFGS: 131 19:48:10 -609.075477 0.4026 BFGS: 132 19:48:11 -609.088843 0.4019 BFGS: 133 19:48:13 -609.102275 0.4011 BFGS: 134 19:48:14 -609.115770 0.4002 BFGS: 135 19:48:16 -609.129328 0.3994 BFGS: 136 19:48:18 -609.142945 0.3985 BFGS: 137 19:48:20 -609.156619 0.3975 BFGS: 138 19:48:22 -609.170349 0.3965 BFGS: 139 19:48:24 -609.184133 0.3955 BFGS: 140 19:48:25 -609.197968 0.3945 BFGS: 141 19:48:26 -609.211853 0.3934 BFGS: 142 19:48:28 -609.225785 0.3922 BFGS: 143 19:48:29 -609.239763 0.3911 BFGS: 144 19:48:30 -609.253784 0.3899 BFGS: 145 19:48:34 -609.267847 0.3887 BFGS: 146 19:48:37 -609.281950 0.3874 BFGS: 147 19:48:39 -609.296090 0.3861 BFGS: 148 19:48:39 -609.310266 0.3848 BFGS: 149 19:48:42 -609.324476 0.3834 BFGS: 150 19:48:44 -609.338717 0.3820 BFGS: 151 19:48:44 -609.352989 0.3806 BFGS: 152 19:48:45 -609.367288 0.3792 BFGS: 153 19:48:45 -609.381613 0.3777 BFGS: 154 19:48:48 -609.395963 0.3762 BFGS: 155 19:48:49 -609.410335 0.3747 BFGS: 156 19:48:50 -609.424727 0.3731 BFGS: 157 19:48:51 -609.439138 0.3715 BFGS: 158 19:48:52 -609.453565 0.3699 BFGS: 159 19:48:53 -609.468007 0.3682 BFGS: 160 19:48:53 -609.482462 0.3666 BFGS: 161 19:48:53 -609.496927 0.3649 BFGS: 162 19:48:54 -609.511402 0.3631 BFGS: 163 19:48:54 -609.525884 0.3614 BFGS: 164 19:48:54 -609.540372 0.3596 BFGS: 165 19:48:55 -609.554863 0.3578 BFGS: 166 19:48:56 -609.569356 0.3560 BFGS: 167 19:48:57 -609.583849 0.3541 BFGS: 168 19:48:59 -609.598340 0.3522 BFGS: 169 19:49:01 -609.612827 0.3503 BFGS: 170 19:49:02 -609.627309 0.3484 BFGS: 171 19:49:02 -609.641783 0.3464 BFGS: 172 19:49:02 -609.656249 0.3445 BFGS: 173 19:49:03 -609.670704 0.3424 BFGS: 174 19:49:05 -609.685146 0.3404 BFGS: 175 19:49:06 -609.699574 0.3384 BFGS: 176 19:49:06 -609.713985 0.3363 BFGS: 177 19:49:06 -609.728379 0.3342 BFGS: 178 19:49:07 -609.742754 0.3321 BFGS: 179 19:49:09 -609.757107 0.3300 BFGS: 180 19:49:10 -609.771438 0.3278 BFGS: 181 19:49:11 -609.785744 0.3256 BFGS: 182 19:49:13 -609.800023 0.3234 BFGS: 183 19:49:14 -609.814275 0.3212 BFGS: 184 19:49:16 -609.828496 0.3190 BFGS: 185 19:49:18 -609.842687 0.3167 BFGS: 186 19:49:19 -609.856845 0.3144 BFGS: 187 19:49:19 -609.870968 0.3121 BFGS: 188 19:49:19 -609.885055 0.3098 BFGS: 189 19:49:20 -609.899104 0.3075 BFGS: 190 19:49:22 -609.913114 0.3051 BFGS: 191 19:49:24 -609.927082 0.3027 BFGS: 192 19:49:28 -609.941008 0.3003 BFGS: 193 19:49:31 -609.954890 0.2979 BFGS: 194 19:49:32 -609.968727 0.2955 BFGS: 195 19:49:34 -609.982516 0.2930 BFGS: 196 19:49:35 -609.996256 0.2906 BFGS: 197 19:49:36 -610.009946 0.2881 BFGS: 198 19:49:36 -610.023585 0.2856 BFGS: 199 19:49:37 -610.037170 0.2831 BFGS: 200 19:49:38 -610.050700 0.2805 BFGS: 201 19:49:38 -610.064174 0.2780 BFGS: 202 19:49:39 -610.077590 0.2754 BFGS: 203 19:49:40 -610.090947 0.2728 BFGS: 204 19:49:42 -610.104243 0.2702 BFGS: 205 19:49:43 -610.117478 0.2676 BFGS: 206 19:49:45 -610.130649 0.2649 BFGS: 207 19:49:47 -610.143755 0.2623 BFGS: 208 19:49:49 -610.156795 0.2596 BFGS: 209 19:49:52 -610.169767 0.2570 BFGS: 210 19:49:54 -610.182670 0.2543 BFGS: 211 19:49:55 -610.195503 0.2515 BFGS: 212 19:49:56 -610.208264 0.2488 BFGS: 213 19:49:58 -610.220952 0.2461 BFGS: 214 19:49:59 -610.233565 0.2433 BFGS: 215 19:50:00 -610.246103 0.2406 BFGS: 216 19:50:01 -610.258564 0.2378 BFGS: 217 19:50:02 -610.270946 0.2350 BFGS: 218 19:50:02 -610.283249 0.2322 BFGS: 219 19:50:02 -610.295471 0.2294 BFGS: 220 19:50:03 -610.307611 0.2265 BFGS: 221 19:50:06 -610.319668 0.2237 BFGS: 222 19:50:08 -610.331640 0.2208 BFGS: 223 19:50:08 -610.343526 0.2179 BFGS: 224 19:50:10 -610.355325 0.2150 BFGS: 225 19:50:11 -610.367035 0.2132 BFGS: 226 19:50:12 -610.378657 0.2123 BFGS: 227 19:50:16 -610.390187 0.2113 BFGS: 228 19:50:17 -610.401626 0.2103 BFGS: 229 19:50:19 -610.412972 0.2093 BFGS: 230 19:50:21 -610.424224 0.2083 BFGS: 231 19:50:22 -610.435380 0.2073 BFGS: 232 19:50:22 -610.446440 0.2063 BFGS: 233 19:50:23 -610.457402 0.2053 BFGS: 234 19:50:24 -610.468266 0.2043 BFGS: 235 19:50:25 -610.479030 0.2032 BFGS: 236 19:50:26 -610.489693 0.2022 BFGS: 237 19:50:27 -610.500254 0.2011 BFGS: 238 19:50:28 -610.510712 0.2001 BFGS: 239 19:50:28 -610.521065 0.1990 BFGS: 240 19:50:29 -610.531314 0.1980 BFGS: 241 19:50:29 -610.541456 0.1969 BFGS: 242 19:50:30 -610.551492 0.1958 BFGS: 243 19:50:31 -610.561418 0.1948 BFGS: 244 19:50:32 -610.571236 0.1937 BFGS: 245 19:50:33 -610.580943 0.1926 BFGS: 246 19:50:34 -610.590539 0.1915 BFGS: 247 19:50:35 -610.600022 0.1904 BFGS: 248 19:50:35 -610.609392 0.1893 BFGS: 249 19:50:36 -610.618648 0.1881 BFGS: 250 19:50:37 -610.627788 0.1870 BFGS: 251 19:50:37 -610.636812 0.1859 BFGS: 252 19:50:38 -610.645719 0.1847 BFGS: 253 19:50:38 -610.654507 0.1836 BFGS: 254 19:50:39 -610.663177 0.1824 BFGS: 255 19:50:39 -610.671726 0.1813 BFGS: 256 19:50:40 -610.680154 0.1801 BFGS: 257 19:50:40 -610.688461 0.1789 BFGS: 258 19:50:41 -610.696644 0.1778 BFGS: 259 19:50:41 -610.704704 0.1766 BFGS: 260 19:50:41 -610.712639 0.1754 BFGS: 261 19:50:42 -610.720449 0.1742 BFGS: 262 19:50:42 -610.728132 0.1730 BFGS: 263 19:50:43 -610.735687 0.1718 BFGS: 264 19:50:43 -610.743115 0.1705 BFGS: 265 19:50:43 -610.750413 0.1693 BFGS: 266 19:50:44 -610.757582 0.1681 BFGS: 267 19:50:44 -610.764620 0.1668 BFGS: 268 19:50:45 -610.771526 0.1656 BFGS: 269 19:50:45 -610.778300 0.1643 BFGS: 270 19:50:45 -610.784940 0.1631 BFGS: 271 19:50:47 -610.791447 0.1618 BFGS: 272 19:50:49 -610.797818 0.1605 BFGS: 273 19:50:51 -610.804054 0.1593 BFGS: 274 19:50:54 -610.810154 0.1580 BFGS: 275 19:50:56 -610.816116 0.1567 BFGS: 276 19:50:58 -610.821940 0.1554 BFGS: 277 19:50:59 -610.827625 0.1541 BFGS: 278 19:51:01 -610.833171 0.1527 BFGS: 279 19:51:01 -610.838576 0.1514 BFGS: 280 19:51:02 -610.843840 0.1501 BFGS: 281 19:51:02 -610.848963 0.1487 BFGS: 282 19:51:04 -610.853943 0.1474 BFGS: 283 19:51:04 -610.858780 0.1460 BFGS: 284 19:51:07 -610.863473 0.1446 BFGS: 285 19:51:08 -610.868021 0.1433 BFGS: 286 19:51:09 -610.872425 0.1419 BFGS: 287 19:51:10 -610.876682 0.1405 BFGS: 288 19:51:11 -610.880794 0.1391 BFGS: 289 19:51:12 -610.884758 0.1377 BFGS: 290 19:51:14 -610.888575 0.1362 BFGS: 291 19:51:16 -610.892244 0.1348 BFGS: 292 19:51:19 -610.895764 0.1334 BFGS: 293 19:51:20 -610.899136 0.1319 BFGS: 294 19:51:23 -610.902358 0.1305 BFGS: 295 19:51:25 -610.905431 0.1290 BFGS: 296 19:51:25 -610.908355 0.1275 BFGS: 297 19:51:27 -610.911128 0.1260 BFGS: 298 19:51:27 -610.913752 0.1245 BFGS: 299 19:51:29 -610.916226 0.1230 BFGS: 300 19:51:31 -610.918551 0.1214 BFGS: 301 19:51:32 -610.920727 0.1199 BFGS: 302 19:51:33 -610.922756 0.1184 BFGS: 303 19:51:33 -610.924638 0.1168 BFGS: 304 19:51:35 -610.926377 0.1152 BFGS: 305 19:51:36 -610.927974 0.1137 BFGS: 306 19:51:37 -610.929432 0.1121 BFGS: 307 19:51:38 -610.930754 0.1104 BFGS: 308 19:51:38 -610.931943 0.1087 BFGS: 309 19:51:39 -610.933006 0.1070 BFGS: 310 19:51:40 -610.933951 0.1051 BFGS: 311 19:51:41 -610.934775 0.1032 BFGS: 312 19:51:42 -610.935507 0.1013 BFGS: 313 19:51:45 -610.936186 0.0993 BFGS: 314 19:51:46 -610.936863 0.0972 BFGS: 315 19:51:48 -610.937605 0.0949 BFGS: 316 19:51:49 -610.938487 0.0925 BFGS: 317 19:51:50 -610.939576 0.0950 BFGS: 318 19:51:52 -610.940932 0.0981 BFGS: 319 19:51:52 -610.942603 0.1009 BFGS: 320 19:51:53 -610.944626 0.1035 BFGS: 321 19:51:55 -610.947033 0.1058 BFGS: 322 19:52:00 -610.949850 0.1078 BFGS: 323 19:52:05 -610.953097 0.1094 BFGS: 324 19:52:07 -610.956795 0.1106 BFGS: 325 19:52:09 -610.960957 0.1114 BFGS: 326 19:52:09 -610.965596 0.1117 BFGS: 327 19:52:10 -610.970716 0.1113 BFGS: 328 19:52:12 -610.976312 0.1103 BFGS: 329 19:52:14 -610.981775 0.1086 BFGS: 330 19:52:15 -610.986652 0.1065 BFGS: 331 19:52:17 -610.991099 0.1040 BFGS: 332 19:52:18 -610.995216 0.1012 BFGS: 333 19:52:18 -610.999074 0.0981 BFGS: 334 19:52:19 -611.002718 0.0947 BFGS: 335 19:52:19 -611.006183 0.0910 BFGS: 336 19:52:21 -611.009494 0.0869 BFGS: 337 19:52:22 -611.012670 0.0826 BFGS: 338 19:52:23 -611.015722 0.0778 BFGS: 339 19:52:23 -611.018604 0.0728 BFGS: 340 19:52:23 -611.021269 0.0676 BFGS: 341 19:52:24 -611.023737 0.0642 BFGS: 342 19:52:24 -611.026023 0.0623 BFGS: 343 19:52:25 -611.028142 0.0600 BFGS: 344 19:52:25 -611.030110 0.0572 BFGS: 345 19:52:26 -611.031945 0.0540 BFGS: 346 19:52:26 -611.033666 0.0501 BFGS: 347 19:52:28 -611.035305 0.0453 BFGS: 348 19:52:29 -611.036911 0.0393 BFGS: 349 19:52:29 -611.038564 0.0311 BFGS: 350 19:52:29 -611.039854 0.0236 BFGS: 351 19:52:30 -611.040805 0.0185 BFGS: 352 19:52:30 -611.041613 0.0150 BFGS: 353 19:52:31 -611.042341 0.0122 BFGS: 354 19:52:31 -611.042999 0.0112 BFGS: 355 19:52:32 -611.043580 0.0105 BFGS: 356 19:52:33 -611.044078 0.0094 BFGS: 357 19:52:33 -611.044484 0.0079 BFGS: 358 19:52:35 -611.044791 0.0061 BFGS: 359 19:52:35 -611.044993 0.0040 BFGS: 360 19:52:37 -611.045084 0.0020 BFGS: 361 19:52:38 -611.045093 0.0018 BFGS: 362 19:52:39 -611.045100 0.0011 BFGS: 363 19:52:39 -611.045105 0.0006 BFGS: 364 19:52:40 -611.045106 0.0005 BFGS: 365 19:52:40 -611.045107 0.0004 BFGS: 366 19:52:42 -611.045107 0.0002 BFGS: 367 19:52:42 -611.045107 0.0002 BFGS: 368 19:52:43 -611.045107 0.0001 BFGS: 369 19:52:44 -611.045107 0.0001 BFGS: 370 19:52:45 -611.045107 0.0000 BFGS: 371 19:52:46 -611.045107 0.0000 BFGS: 372 19:52:48 -611.045107 0.0000 BFGS: 373 19:52:49 -611.045107 0.0000 BFGS: 374 19:52:51 -611.045107 0.0000 BFGS: 375 19:52:52 -611.045107 0.0000 BFGS: 376 19:52:54 -611.045107 0.0000 BFGS: 377 19:52:55 -611.045107 0.0000 Minimization converged after 377 steps. Maximum force component: 6.9690811018634076e-09 eV/Angstrom Maximum stress component: 2.871668421296316e-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', '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', '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] [4.78441054e-02 4.98633772e-32 7.55270034e-33] [9.52155895e-01 1.48133681e-32 7.95516641e-17] [2.02155895e-01 2.50000000e-01 2.50000000e-01] [2.97844105e-01 2.50000000e-01 2.50000000e-01] [4.78441054e-02 5.00000000e-01 5.00000000e-01] [9.52155895e-01 5.00000000e-01 5.00000000e-01] [2.02155895e-01 7.50000000e-01 7.50000000e-01] [2.97844105e-01 7.50000000e-01 7.50000000e-01] [5.47844105e-01 4.25455522e-32 5.00000000e-01] [4.52155895e-01 5.91083722e-32 5.00000000e-01] [7.02155895e-01 2.50000000e-01 7.50000000e-01] [7.97844105e-01 2.50000000e-01 7.50000000e-01] [5.47844105e-01 5.00000000e-01 4.02899376e-32] [4.52155895e-01 5.00000000e-01 7.95516641e-17] [7.02155895e-01 7.50000000e-01 2.50000000e-01] [7.97844105e-01 7.50000000e-01 2.50000000e-01] [6.57499303e-01 0.00000000e+00 7.95516641e-17] [3.42500697e-01 1.17891793e-32 0.00000000e+00] [5.92500697e-01 2.50000000e-01 2.50000000e-01] [9.07499303e-01 2.50000000e-01 2.50000000e-01] [6.57499303e-01 5.00000000e-01 5.00000000e-01] [3.42500697e-01 5.00000000e-01 5.00000000e-01] [5.92500697e-01 7.50000000e-01 7.50000000e-01] [9.07499303e-01 7.50000000e-01 7.50000000e-01] [1.57499303e-01 2.71962174e-32 5.00000000e-01] [8.42500697e-01 1.75659885e-32 5.00000000e-01] [9.25006966e-02 2.50000000e-01 7.50000000e-01] [4.07499303e-01 2.50000000e-01 7.50000000e-01] [1.57499303e-01 5.00000000e-01 7.95516641e-17] [8.42500697e-01 5.00000000e-01 1.11538512e-32] [9.25006966e-02 7.50000000e-01 2.50000000e-01] [4.07499303e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.69407581e-01 4.18557205e-33] [1.00000000e+00 2.30592419e-01 7.95516641e-17] [2.50000000e-01 4.80592419e-01 2.50000000e-01] [2.50000000e-01 1.94075812e-02 2.50000000e-01] [1.00000000e+00 2.69407581e-01 5.00000000e-01] [1.00000000e+00 7.30592419e-01 5.00000000e-01] [2.50000000e-01 9.80592419e-01 7.50000000e-01] [2.50000000e-01 5.19407581e-01 7.50000000e-01] [5.00000000e-01 7.69407581e-01 5.00000000e-01] [5.00000000e-01 2.30592419e-01 5.00000000e-01] [7.50000000e-01 4.80592419e-01 7.50000000e-01] [7.50000000e-01 1.94075812e-02 7.50000000e-01] [5.00000000e-01 2.69407581e-01 0.00000000e+00] [5.00000000e-01 7.30592419e-01 7.95516641e-17] [7.50000000e-01 9.80592419e-01 2.50000000e-01] [7.50000000e-01 5.19407581e-01 2.50000000e-01] [1.80548040e-01 4.19989908e-01 2.12777429e-01] [8.19451960e-01 5.80010092e-01 2.12777429e-01] [8.19451960e-01 4.19989908e-01 7.87222571e-01] [1.80548040e-01 5.80010092e-01 7.87222571e-01] [6.94519601e-02 8.30010092e-01 3.72225710e-02] [4.30548040e-01 6.69989908e-01 3.72225710e-02] [4.30548040e-01 8.30010092e-01 4.62777429e-01] [6.94519601e-02 6.69989908e-01 4.62777429e-01] [1.80548040e-01 9.19989908e-01 7.12777429e-01] [8.19451960e-01 8.00100924e-02 7.12777429e-01] [8.19451960e-01 9.19989908e-01 2.87222571e-01] [1.80548040e-01 8.00100924e-02 2.87222571e-01] [6.94519601e-02 3.30010092e-01 5.37222571e-01] [4.30548040e-01 1.69989908e-01 5.37222571e-01] [4.30548040e-01 3.30010092e-01 9.62777429e-01] [6.94519601e-02 1.69989908e-01 9.62777429e-01] [6.80548040e-01 4.19989908e-01 7.12777429e-01] [3.19451960e-01 5.80010092e-01 7.12777429e-01] [3.19451960e-01 4.19989908e-01 2.87222571e-01] [6.80548040e-01 5.80010092e-01 2.87222571e-01] [5.69451960e-01 8.30010092e-01 5.37222571e-01] [9.30548040e-01 6.69989908e-01 5.37222571e-01] [9.30548040e-01 8.30010092e-01 9.62777429e-01] [5.69451960e-01 6.69989908e-01 9.62777429e-01] [6.80548040e-01 9.19989908e-01 2.12777429e-01] [3.19451960e-01 8.00100924e-02 2.12777429e-01] [3.19451960e-01 9.19989908e-01 7.87222571e-01] [6.80548040e-01 8.00100924e-02 7.87222571e-01] [5.69451960e-01 3.30010092e-01 3.72225710e-02] [9.30548040e-01 1.69989908e-01 3.72225710e-02] [9.30548040e-01 3.30010092e-01 4.62777429e-01] [5.69451960e-01 1.69989908e-01 4.62777429e-01]] cellpar = Cell([22.05484872835374, 9.220349086767804, 6.465623935977617]) forces = [[-2.17477599e-30 -4.54598308e-31 -3.82535846e-30] [-1.08738800e-30 0.00000000e+00 -1.91267923e-30] [-1.08738800e-30 -1.30697014e-30 -7.96949680e-31] [ 4.34955198e-30 1.36379492e-30 8.92583641e-30] [ 1.08738800e-30 -8.18276954e-30 7.65071693e-30] [ 1.35923499e-29 3.40948731e-31 6.37559744e-31] [ 6.52432797e-30 1.81839323e-30 5.10047795e-30] [-6.52432797e-30 -4.54598308e-31 -2.55023898e-30] [-2.71846999e-30 -1.47744450e-30 -1.08385156e-29] [ 1.08738800e-29 -8.18276954e-30 6.37559744e-31] [ 0.00000000e+00 -9.54656447e-30 9.56339616e-30] [ 5.43693998e-31 9.09196616e-31 -7.96949680e-30] [ 4.34955198e-30 -9.09196616e-31 -1.27511949e-29] [ 4.34955198e-30 9.09196616e-31 7.65071693e-30] [ 4.34955198e-30 9.09196616e-31 5.10047795e-30] [ 4.34955198e-30 -9.09196616e-31 -5.10047795e-30] [-6.96908110e-09 5.45517970e-30 1.59389936e-31] [ 6.96908110e-09 5.45517970e-30 7.96949680e-32] [ 6.96908110e-09 -4.09138477e-30 -4.78169808e-31] [-6.96908110e-09 -4.09138477e-30 1.19542452e-31] [-6.96908110e-09 -3.63678646e-30 0.00000000e+00] [ 6.96908110e-09 1.09103594e-29 0.00000000e+00] [ 6.96908110e-09 1.81839323e-30 -1.59389936e-31] [-6.96908110e-09 1.81839323e-30 -7.96949680e-32] [-6.96908110e-09 1.81839323e-30 0.00000000e+00] [ 6.96908110e-09 5.45517970e-30 0.00000000e+00] [ 6.96908110e-09 -3.86408562e-30 -7.96949680e-32] [-6.96908110e-09 -1.93204281e-30 -2.29123033e-31] [-6.96908110e-09 3.63678646e-30 0.00000000e+00] [ 6.96908110e-09 -3.63678646e-30 3.18779872e-31] [ 6.96908110e-09 3.63678646e-30 -3.98474840e-32] [-6.96908110e-09 1.81839323e-30 6.37559744e-31] [ 1.34871241e-09 -5.45517970e-30 -5.10047795e-30] [-1.34871241e-09 -1.81839323e-30 5.10047795e-30] [-1.34871241e-09 -3.63678646e-30 -2.55023898e-30] [ 1.34871241e-09 -2.72758985e-30 -8.28827667e-30] [ 1.34871241e-09 0.00000000e+00 2.55023898e-30] [-1.34871241e-09 1.81839323e-30 8.28827667e-30] [-1.34871241e-09 3.18218816e-30 5.41925782e-30] [ 1.34871241e-09 0.00000000e+00 -4.46291821e-30] [ 1.34871241e-09 -4.54598308e-30 1.27511949e-30] [-1.34871241e-09 -3.18218816e-30 6.37559744e-30] [-1.34871241e-09 -9.09196616e-31 2.55023898e-30] [ 1.34871241e-09 -2.72758985e-30 -2.55023898e-30] [ 1.34871241e-09 -9.09196616e-31 -2.55023898e-30] [-1.34871241e-09 2.72758985e-30 2.55023898e-30] [-1.34871241e-09 9.09196616e-31 -1.27511949e-30] [ 1.34871241e-09 3.01171379e-30 -6.37559744e-31] [-4.34955198e-30 1.96166574e-09 6.37559744e-31] [-4.34955198e-30 -1.96166574e-09 -3.18779872e-31] [ 4.34955198e-30 -1.96166574e-09 -1.27511949e-30] [ 4.34955198e-30 1.96166574e-09 -1.27511949e-30] [-6.52432797e-30 1.96166574e-09 -3.18779872e-31] [-6.52432797e-30 -1.96166574e-09 6.37559744e-31] [ 4.34955198e-30 -1.96166574e-09 -1.27511949e-30] [ 4.34955198e-30 1.96166574e-09 -1.27511949e-30] [ 0.00000000e+00 1.96166574e-09 1.43450942e-30] [ 3.39808749e-32 -1.96166574e-09 1.39466194e-30] [-4.34955198e-30 -1.96166574e-09 0.00000000e+00] [ 0.00000000e+00 1.96166574e-09 -9.56339616e-31] [-1.35923499e-31 1.96166574e-09 1.11572955e-30] [ 0.00000000e+00 -1.96166574e-09 7.96949680e-31] [-4.34955198e-30 -1.96166574e-09 -3.18779872e-31] [ 0.00000000e+00 1.96166574e-09 -1.27511949e-30] [-6.59585633e-10 4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 3.15612727e-10] [-6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 -3.15612727e-10] [-6.59585633e-10 4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 3.15612727e-10] [-6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 -3.15612727e-10] [-6.59585633e-10 4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 3.15612727e-10] [-6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 -3.15612727e-10] [-6.59585633e-10 4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 3.15612727e-10] [-6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 -3.15612727e-10]] stress = [ 2.87166842e-10 -1.40670586e-10 1.76090520e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.365053198312502 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 19:56:55 -604.578032 4.9058 BFGS: 1 19:56:55 -610.117526 4.0955 BFGS: 2 19:56:56 -613.091769 3.1183 BFGS: 3 19:56:57 -615.331184 2.1365 BFGS: 4 19:56:58 -617.033491 1.8479 BFGS: 5 19:56:59 -618.260356 1.8476 BFGS: 6 19:56:59 -618.935317 1.7984 BFGS: 7 19:56:59 -619.356510 1.7228 BFGS: 8 19:57:00 -619.663881 1.6364 BFGS: 9 19:57:01 -619.916170 1.5478 BFGS: 10 19:57:02 -620.134697 1.4617 BFGS: 11 19:57:02 -620.326912 1.3795 BFGS: 12 19:57:03 -620.492327 1.3016 BFGS: 13 19:57:04 -620.632996 1.2292 BFGS: 14 19:57:05 -620.753673 1.1636 BFGS: 15 19:57:06 -620.860327 1.1052 BFGS: 16 19:57:07 -620.958511 1.0537 BFGS: 17 19:57:07 -621.052391 1.0231 BFGS: 18 19:57:09 -621.144622 1.0021 BFGS: 19 19:57:11 -621.236703 0.9820 BFGS: 20 19:57:14 -621.329395 0.9629 BFGS: 21 19:57:16 -621.423032 0.9446 BFGS: 22 19:57:17 -621.517715 0.9271 BFGS: 23 19:57:18 -621.613419 0.9104 BFGS: 24 19:57:19 -621.710058 0.8942 BFGS: 25 19:57:20 -621.807514 0.8786 BFGS: 26 19:57:20 -621.905653 0.8634 BFGS: 27 19:57:21 -622.004337 0.8487 BFGS: 28 19:57:22 -622.103430 0.8343 BFGS: 29 19:57:22 -622.202794 0.8203 BFGS: 30 19:57:23 -622.302297 0.8066 BFGS: 31 19:57:24 -622.401812 0.7932 BFGS: 32 19:57:25 -622.501215 0.7800 BFGS: 33 19:57:27 -622.600387 0.7671 BFGS: 34 19:57:28 -622.699214 0.7543 BFGS: 35 19:57:29 -622.797589 0.7418 BFGS: 36 19:57:29 -622.895411 0.7295 BFGS: 37 19:57:30 -622.992587 0.7174 BFGS: 38 19:57:30 -623.089012 0.7054 BFGS: 39 19:57:31 -623.184594 0.6936 BFGS: 40 19:57:31 -623.279239 0.6818 BFGS: 41 19:57:32 -623.372861 0.6702 BFGS: 42 19:57:33 -623.465383 0.6586 BFGS: 43 19:57:34 -623.556734 0.6472 BFGS: 44 19:57:35 -623.646848 0.6358 BFGS: 45 19:57:36 -623.735667 0.6245 BFGS: 46 19:57:37 -623.823133 0.6133 BFGS: 47 19:57:38 -623.909197 0.6021 BFGS: 48 19:57:38 -623.993812 0.5910 BFGS: 49 19:57:38 -624.076932 0.5800 BFGS: 50 19:57:39 -624.158519 0.5690 BFGS: 51 19:57:40 -624.238534 0.5581 BFGS: 52 19:57:42 -624.316944 0.5472 BFGS: 53 19:57:44 -624.393716 0.5364 BFGS: 54 19:57:47 -624.468820 0.5256 BFGS: 55 19:57:50 -624.542230 0.5148 BFGS: 56 19:57:53 -624.613921 0.5041 BFGS: 57 19:57:56 -624.683869 0.4935 BFGS: 58 19:57:58 -624.752053 0.4828 BFGS: 59 19:58:00 -624.818455 0.4722 BFGS: 60 19:58:04 -624.883055 0.4617 BFGS: 61 19:58:05 -624.945838 0.4511 BFGS: 62 19:58:07 -625.006788 0.4406 BFGS: 63 19:58:09 -625.065892 0.4302 BFGS: 64 19:58:11 -625.123138 0.4197 BFGS: 65 19:58:12 -625.178514 0.4093 BFGS: 66 19:58:15 -625.232010 0.3989 BFGS: 67 19:58:16 -625.283617 0.3886 BFGS: 68 19:58:16 -625.333328 0.3782 BFGS: 69 19:58:16 -625.381136 0.3679 BFGS: 70 19:58:16 -625.427036 0.3576 BFGS: 71 19:58:17 -625.471026 0.3474 BFGS: 72 19:58:18 -625.513105 0.3371 BFGS: 73 19:58:18 -625.553277 0.3269 BFGS: 74 19:58:19 -625.591555 0.3167 BFGS: 75 19:58:20 -625.627981 0.3066 BFGS: 76 19:58:21 -625.662617 0.2965 BFGS: 77 19:58:21 -625.695306 0.2862 BFGS: 78 19:58:23 -625.725952 0.2760 BFGS: 79 19:58:24 -625.754509 0.2658 BFGS: 80 19:58:25 -625.780949 0.2556 BFGS: 81 19:58:25 -625.805252 0.2454 BFGS: 82 19:58:26 -625.827400 0.2352 BFGS: 83 19:58:27 -625.847282 0.2250 BFGS: 84 19:58:27 -625.864797 0.2149 BFGS: 85 19:58:29 -625.879996 0.2049 BFGS: 86 19:58:29 -625.892937 0.1950 BFGS: 87 19:58:30 -625.903692 0.1852 BFGS: 88 19:58:30 -625.912355 0.1756 BFGS: 89 19:58:31 -625.919046 0.1661 BFGS: 90 19:58:32 -625.923938 0.1768 BFGS: 91 19:58:33 -625.927311 0.1871 BFGS: 92 19:58:33 -625.929694 0.1966 BFGS: 93 19:58:34 -625.932131 0.2046 BFGS: 94 19:58:34 -625.935864 0.2109 BFGS: 95 19:58:35 -625.941231 0.2154 BFGS: 96 19:58:35 -625.948163 0.2184 BFGS: 97 19:58:36 -625.956465 0.2201 BFGS: 98 19:58:36 -625.965938 0.2208 BFGS: 99 19:58:36 -625.976408 0.2207 BFGS: 100 19:58:37 -625.987727 0.2198 BFGS: 101 19:58:37 -625.999770 0.2184 BFGS: 102 19:58:38 -626.012429 0.2164 BFGS: 103 19:58:39 -626.025605 0.2139 BFGS: 104 19:58:39 -626.039210 0.2109 BFGS: 105 19:58:41 -626.053160 0.2076 BFGS: 106 19:58:43 -626.067376 0.2040 BFGS: 107 19:58:44 -626.081786 0.2001 BFGS: 108 19:58:45 -626.096321 0.1958 BFGS: 109 19:58:48 -626.110727 0.1915 BFGS: 110 19:58:49 -626.124740 0.1870 BFGS: 111 19:58:51 -626.138376 0.1825 BFGS: 112 19:58:53 -626.151647 0.1779 BFGS: 113 19:58:54 -626.164563 0.1733 BFGS: 114 19:58:54 -626.177131 0.1687 BFGS: 115 19:58:55 -626.189356 0.1641 BFGS: 116 19:58:56 -626.201242 0.1594 BFGS: 117 19:58:57 -626.212792 0.1547 BFGS: 118 19:58:58 -626.224007 0.1501 BFGS: 119 19:58:59 -626.234891 0.1454 BFGS: 120 19:59:01 -626.245443 0.1407 BFGS: 121 19:59:02 -626.255665 0.1361 BFGS: 122 19:59:03 -626.265556 0.1315 BFGS: 123 19:59:05 -626.275118 0.1268 BFGS: 124 19:59:05 -626.284350 0.1222 BFGS: 125 19:59:06 -626.293252 0.1176 BFGS: 126 19:59:07 -626.301825 0.1131 BFGS: 127 19:59:07 -626.310069 0.1085 BFGS: 128 19:59:09 -626.317983 0.1040 BFGS: 129 19:59:09 -626.325568 0.0995 BFGS: 130 19:59:10 -626.332823 0.0950 BFGS: 131 19:59:11 -626.339749 0.0905 BFGS: 132 19:59:12 -626.346345 0.0861 BFGS: 133 19:59:13 -626.352612 0.0816 BFGS: 134 19:59:14 -626.358550 0.0772 BFGS: 135 19:59:15 -626.364158 0.0729 BFGS: 136 19:59:15 -626.369438 0.0685 BFGS: 137 19:59:16 -626.374389 0.0642 BFGS: 138 19:59:18 -626.379011 0.0599 BFGS: 139 19:59:20 -626.383306 0.0556 BFGS: 140 19:59:24 -626.387272 0.0514 BFGS: 141 19:59:24 -626.390912 0.0472 BFGS: 142 19:59:26 -626.394225 0.0430 BFGS: 143 19:59:27 -626.397211 0.0388 BFGS: 144 19:59:28 -626.399873 0.0371 BFGS: 145 19:59:29 -626.402210 0.0380 BFGS: 146 19:59:29 -626.404223 0.0390 BFGS: 147 19:59:30 -626.405915 0.0400 BFGS: 148 19:59:32 -626.407286 0.0409 BFGS: 149 19:59:32 -626.408340 0.0419 BFGS: 150 19:59:33 -626.409081 0.0428 BFGS: 151 19:59:34 -626.409518 0.0438 BFGS: 152 19:59:35 -626.409678 0.0446 BFGS: 153 19:59:36 -626.409743 0.0447 BFGS: 154 19:59:37 -626.410223 0.0454 BFGS: 155 19:59:38 -626.410995 0.0455 BFGS: 156 19:59:40 -626.412422 0.0448 BFGS: 157 19:59:41 -626.414165 0.0427 BFGS: 158 19:59:42 -626.415779 0.0433 BFGS: 159 19:59:43 -626.417319 0.0476 BFGS: 160 19:59:45 -626.418980 0.0502 BFGS: 161 19:59:47 -626.420866 0.0518 BFGS: 162 19:59:48 -626.422978 0.0527 BFGS: 163 19:59:48 -626.425034 0.0529 BFGS: 164 19:59:49 -626.427075 0.0528 BFGS: 165 19:59:50 -626.429118 0.0523 BFGS: 166 19:59:52 -626.431167 0.0526 BFGS: 167 19:59:53 -626.433221 0.0533 BFGS: 168 19:59:54 -626.435276 0.0537 BFGS: 169 19:59:54 -626.437326 0.0537 BFGS: 170 19:59:55 -626.439364 0.0534 BFGS: 171 19:59:55 -626.441383 0.0528 BFGS: 172 19:59:56 -626.443375 0.0520 BFGS: 173 19:59:57 -626.445334 0.0510 BFGS: 174 19:59:58 -626.447252 0.0498 BFGS: 175 19:59:58 -626.449122 0.0484 BFGS: 176 19:59:59 -626.450937 0.0469 BFGS: 177 20:00:00 -626.452691 0.0452 BFGS: 178 20:00:01 -626.454378 0.0434 BFGS: 179 20:00:02 -626.455991 0.0414 BFGS: 180 20:00:04 -626.457526 0.0393 BFGS: 181 20:00:05 -626.458978 0.0371 BFGS: 182 20:00:06 -626.460342 0.0348 BFGS: 183 20:00:07 -626.461613 0.0324 BFGS: 184 20:00:08 -626.462787 0.0299 BFGS: 185 20:00:09 -626.463860 0.0273 BFGS: 186 20:00:10 -626.464829 0.0246 BFGS: 187 20:00:10 -626.465690 0.0218 BFGS: 188 20:00:11 -626.466439 0.0189 BFGS: 189 20:00:11 -626.467073 0.0159 BFGS: 190 20:00:12 -626.467588 0.0129 BFGS: 191 20:00:13 -626.467980 0.0097 BFGS: 192 20:00:13 -626.468246 0.0063 BFGS: 193 20:00:15 -626.468378 0.0027 BFGS: 194 20:00:15 -626.468393 0.0010 BFGS: 195 20:00:16 -626.468394 0.0009 BFGS: 196 20:00:18 -626.468398 0.0003 BFGS: 197 20:00:19 -626.468398 0.0002 BFGS: 198 20:00:20 -626.468398 0.0001 BFGS: 199 20:00:21 -626.468398 0.0001 BFGS: 200 20:00:22 -626.468398 0.0001 BFGS: 201 20:00:22 -626.468398 0.0000 BFGS: 202 20:00:24 -626.468398 0.0000 BFGS: 203 20:00:26 -626.468398 0.0000 BFGS: 204 20:00:27 -626.468398 0.0000 BFGS: 205 20:00:28 -626.468398 0.0000 BFGS: 206 20:00:29 -626.468398 0.0000 BFGS: 207 20:00:30 -626.468398 0.0000 BFGS: 208 20:00:31 -626.468398 0.0000 BFGS: 209 20:00:32 -626.468398 0.0000 BFGS: 210 20:00:33 -626.468398 0.0000 BFGS: 211 20:00:34 -626.468398 0.0000 Minimization converged after 211 steps. Maximum force component: 5.127872463618882e-09 eV/Angstrom Maximum stress component: 1.7988906714110256e-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', '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', '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] [8.04891116e-01 0.00000000e+00 0.00000000e+00] [1.95108884e-01 1.03535763e-32 0.00000000e+00] [4.45108884e-01 2.50000000e-01 2.50000000e-01] [5.48911163e-02 2.50000000e-01 2.50000000e-01] [8.04891116e-01 5.00000000e-01 5.00000000e-01] [1.95108884e-01 5.00000000e-01 5.00000000e-01] [4.45108884e-01 7.50000000e-01 7.50000000e-01] [5.48911163e-02 7.50000000e-01 7.50000000e-01] [3.04891116e-01 2.11389924e-32 5.00000000e-01] [6.95108884e-01 2.65025641e-33 5.00000000e-01] [9.45108884e-01 2.50000000e-01 7.50000000e-01] [5.54891116e-01 2.50000000e-01 7.50000000e-01] [3.04891116e-01 5.00000000e-01 0.00000000e+00] [6.95108884e-01 5.00000000e-01 0.00000000e+00] [9.45108884e-01 7.50000000e-01 2.50000000e-01] [5.54891116e-01 7.50000000e-01 2.50000000e-01] [3.43654022e-01 0.00000000e+00 0.00000000e+00] [6.56345978e-01 0.00000000e+00 0.00000000e+00] [9.06345978e-01 2.50000000e-01 2.50000000e-01] [5.93654022e-01 2.50000000e-01 2.50000000e-01] [3.43654022e-01 5.00000000e-01 5.00000000e-01] [6.56345978e-01 5.00000000e-01 5.00000000e-01] [9.06345978e-01 7.50000000e-01 7.50000000e-01] [5.93654022e-01 7.50000000e-01 7.50000000e-01] [8.43654022e-01 3.34583729e-32 5.00000000e-01] [1.56345978e-01 0.00000000e+00 5.00000000e-01] [4.06345978e-01 2.50000000e-01 7.50000000e-01] [9.36540224e-02 2.50000000e-01 7.50000000e-01] [8.43654022e-01 5.00000000e-01 7.10678572e-33] [1.56345978e-01 5.00000000e-01 0.00000000e+00] [4.06345978e-01 7.50000000e-01 2.50000000e-01] [9.36540224e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.44279364e-01 0.00000000e+00] [1.00000000e+00 1.55720636e-01 0.00000000e+00] [2.50000000e-01 4.05720636e-01 2.50000000e-01] [2.50000000e-01 9.42793637e-02 2.50000000e-01] [1.00000000e+00 3.44279364e-01 5.00000000e-01] [1.00000000e+00 6.55720636e-01 5.00000000e-01] [2.50000000e-01 9.05720636e-01 7.50000000e-01] [2.50000000e-01 5.94279364e-01 7.50000000e-01] [5.00000000e-01 8.44279364e-01 5.00000000e-01] [5.00000000e-01 1.55720636e-01 5.00000000e-01] [7.50000000e-01 4.05720636e-01 7.50000000e-01] [7.50000000e-01 9.42793637e-02 7.50000000e-01] [5.00000000e-01 3.44279364e-01 0.00000000e+00] [5.00000000e-01 6.55720636e-01 0.00000000e+00] [7.50000000e-01 9.05720636e-01 2.50000000e-01] [7.50000000e-01 5.94279364e-01 2.50000000e-01] [4.26874045e-01 1.90375516e-01 4.96686829e-01] [5.73125955e-01 8.09624484e-01 4.96686829e-01] [5.73125955e-01 1.90375516e-01 5.03313171e-01] [4.26874045e-01 8.09624484e-01 5.03313171e-01] [8.23125955e-01 5.96244842e-02 7.53313171e-01] [6.76874045e-01 4.40375516e-01 7.53313171e-01] [6.76874045e-01 5.96244842e-02 7.46686829e-01] [8.23125955e-01 4.40375516e-01 7.46686829e-01] [4.26874045e-01 6.90375516e-01 9.96686829e-01] [5.73125955e-01 3.09624484e-01 9.96686829e-01] [5.73125955e-01 6.90375516e-01 3.31317068e-03] [4.26874045e-01 3.09624484e-01 3.31317068e-03] [8.23125955e-01 5.59624484e-01 2.53313171e-01] [6.76874045e-01 9.40375516e-01 2.53313171e-01] [6.76874045e-01 5.59624484e-01 2.46686829e-01] [8.23125955e-01 9.40375516e-01 2.46686829e-01] [9.26874045e-01 1.90375516e-01 9.96686829e-01] [7.31259546e-02 8.09624484e-01 9.96686829e-01] [7.31259546e-02 1.90375516e-01 3.31317068e-03] [9.26874045e-01 8.09624484e-01 3.31317068e-03] [3.23125955e-01 5.96244842e-02 2.53313171e-01] [1.76874045e-01 4.40375516e-01 2.53313171e-01] [1.76874045e-01 5.96244842e-02 2.46686829e-01] [3.23125955e-01 4.40375516e-01 2.46686829e-01] [9.26874045e-01 6.90375516e-01 4.96686829e-01] [7.31259546e-02 3.09624484e-01 4.96686829e-01] [7.31259546e-02 6.90375516e-01 5.03313171e-01] [9.26874045e-01 3.09624484e-01 5.03313171e-01] [3.23125955e-01 5.59624484e-01 7.53313171e-01] [1.76874045e-01 9.40375516e-01 7.53313171e-01] [1.76874045e-01 5.59624484e-01 7.46686829e-01] [3.23125955e-01 9.40375516e-01 7.46686829e-01]] cellpar = Cell([21.21477721053951, 16.236876440560373, 5.04066707623423]) forces = [[-5.49133868e-30 -1.36091769e-29 -3.23081297e-30] [ 5.22984636e-30 6.00404862e-30 9.31965280e-31] [-1.04596927e-30 0.00000000e+00 -4.97048149e-30] [ 6.27581563e-30 -5.60377871e-30 1.98819260e-30] [ 3.92238477e-30 1.30087720e-30 8.23235997e-31] [-4.70686172e-30 9.20620788e-30 4.97048149e-31] [ 3.66089245e-30 -2.80188935e-30 3.23081297e-30] [ 1.25516313e-29 3.20215926e-30 9.94096298e-31] [ 3.13790782e-30 5.60377871e-30 4.97048149e-31] [ 2.09193854e-30 -3.20215926e-30 -1.98819260e-30] [ 2.09193854e-30 1.60107963e-30 1.98819260e-30] [ 4.18387709e-30 3.20215926e-30 1.98819260e-30] [-3.13790782e-30 0.00000000e+00 -9.94096298e-31] [ 5.22984636e-30 -1.26647900e-30 6.21310186e-31] [ 3.66089245e-30 -4.40296898e-30 2.48524075e-31] [-1.77814776e-29 -3.20215926e-30 -5.46752964e-30] [ 3.79219834e-09 -3.20215926e-30 1.98819260e-30] [-3.79219834e-09 -1.60107963e-30 -1.98819260e-30] [-3.79219834e-09 -8.00539815e-31 5.96457779e-30] [ 3.79219834e-09 -1.05070851e-30 3.72786112e-30] [ 3.79219834e-09 8.00539815e-31 -2.98228889e-30] [-3.79219834e-09 -3.60242917e-30 2.48524075e-30] [-3.79219834e-09 4.00269908e-30 1.98819260e-30] [ 3.79219834e-09 1.60107963e-30 9.94096298e-31] [ 3.79219834e-09 -1.60107963e-30 -5.96457779e-30] [-3.79219834e-09 0.00000000e+00 -3.97638519e-30] [-3.79219834e-09 1.60107963e-30 1.98819260e-30] [ 3.79219834e-09 9.00607292e-31 -8.69834261e-31] [ 3.79219834e-09 -1.60107963e-30 -9.94096298e-31] [-3.79219834e-09 2.40161945e-30 -9.94096298e-31] [-3.79219834e-09 5.60377871e-30 1.24262037e-30] [ 3.79219834e-09 3.20215926e-30 -4.97048149e-31] [-1.03743880e-09 0.00000000e+00 -1.98819260e-30] [ 1.03743880e-09 -1.60107963e-30 0.00000000e+00] [ 1.03743880e-09 -4.00269908e-31 2.36097871e-30] [-1.03743880e-09 2.00134954e-30 -2.48524075e-30] [-1.03743880e-09 3.20215926e-30 0.00000000e+00] [ 1.03743880e-09 0.00000000e+00 0.00000000e+00] [ 1.03743880e-09 1.60107963e-30 -2.98228889e-30] [-1.03743880e-09 -1.60107963e-30 4.97048149e-31] [-1.03743880e-09 3.20215926e-30 1.98819260e-30] [ 1.03743880e-09 -1.60107963e-30 1.98819260e-30] [ 1.03743880e-09 -5.00337385e-31 5.46752964e-30] [-1.03743880e-09 -8.00539815e-31 4.97048149e-30] [-1.03743880e-09 0.00000000e+00 -2.98228889e-30] [ 1.03743880e-09 -8.00539815e-31 -2.98228889e-30] [ 1.03743880e-09 -3.00202431e-30 -4.97048149e-31] [-1.03743880e-09 1.01631031e-30 -1.67753750e-30] [ 2.09193854e-30 3.92272354e-09 -4.97048149e-31] [ 2.09193854e-30 -3.92272354e-09 9.94096298e-31] [-1.67355084e-29 -3.92272354e-09 9.94096298e-31] [ 0.00000000e+00 3.92272354e-09 -4.97048149e-31] [ 0.00000000e+00 3.92272354e-09 -9.94096298e-31] [ 0.00000000e+00 -3.92272354e-09 4.81515394e-31] [-8.36775418e-30 -3.92272354e-09 4.97048149e-31] [ 0.00000000e+00 3.92272354e-09 -9.94096298e-31] [ 4.18387709e-30 3.92272354e-09 -4.97048149e-31] [ 0.00000000e+00 -3.92272354e-09 4.97048149e-31] [-4.18387709e-30 -3.92272354e-09 6.21310186e-31] [-4.18387709e-30 3.92272354e-09 -4.97048149e-31] [ 1.04596927e-30 3.92272354e-09 -6.21310186e-31] [ 1.04596927e-30 -3.92272354e-09 4.97048149e-31] [-4.18387709e-30 -3.92272354e-09 4.97048149e-31] [-4.18387709e-30 3.92272354e-09 -4.97048149e-31] [-5.12787246e-09 2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 2.16741769e-09] [-5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 -2.16741769e-09] [-5.12787246e-09 2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 2.16741769e-09] [-5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 -2.16741769e-09] [-5.12787246e-09 2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 2.16741769e-09] [-5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 -2.16741769e-09] [-5.12787246e-09 2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 2.16741769e-09] [-5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 -2.16741769e-09]] stress = [-1.79889067e-10 5.42535707e-11 -1.60916890e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.5257124790539045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1