element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 18:50:50 -864.007703 2.5172 BFGS: 1 18:50:50 -866.833027 1.1145 BFGS: 2 18:50:51 -867.563613 1.1334 BFGS: 3 18:50:51 -867.881899 1.2047 BFGS: 4 18:50:51 -868.255587 1.2282 BFGS: 5 18:50:51 -868.500287 1.2060 BFGS: 6 18:50:51 -868.670123 1.1644 BFGS: 7 18:50:51 -868.801367 1.1135 BFGS: 8 18:50:51 -868.910894 1.0584 BFGS: 9 18:50:51 -869.004643 1.0016 BFGS: 10 18:50:51 -869.086145 0.9459 BFGS: 11 18:50:51 -869.157903 0.8933 BFGS: 12 18:50:51 -869.222793 0.8455 BFGS: 13 18:50:51 -869.283761 0.8041 BFGS: 14 18:50:51 -869.343125 0.7689 BFGS: 15 18:50:51 -869.402327 0.7393 BFGS: 16 18:50:51 -869.462088 0.7143 BFGS: 17 18:50:51 -869.522701 0.6928 BFGS: 18 18:50:51 -869.584239 0.6740 BFGS: 19 18:50:51 -869.646717 0.6577 BFGS: 20 18:50:51 -869.710055 0.6433 BFGS: 21 18:50:51 -869.774181 0.6305 BFGS: 22 18:50:51 -869.839006 0.6190 BFGS: 23 18:50:51 -869.904448 0.6088 BFGS: 24 18:50:51 -869.970421 0.5996 BFGS: 25 18:50:51 -870.036863 0.5912 BFGS: 26 18:50:51 -870.103708 0.5834 BFGS: 27 18:50:51 -870.170944 0.5763 BFGS: 28 18:50:51 -870.238505 0.5698 BFGS: 29 18:50:51 -870.306338 0.5638 BFGS: 30 18:50:51 -870.374421 0.5583 BFGS: 31 18:50:51 -870.442710 0.5532 BFGS: 32 18:50:51 -870.511168 0.5511 BFGS: 33 18:50:51 -870.579767 0.5603 BFGS: 34 18:50:52 -870.648490 0.5687 BFGS: 35 18:50:52 -870.717351 0.5765 BFGS: 36 18:50:52 -870.786302 0.5837 BFGS: 37 18:50:52 -870.855311 0.5903 BFGS: 38 18:50:52 -870.924342 0.5964 BFGS: 39 18:50:52 -870.993397 0.6020 BFGS: 40 18:50:52 -871.062449 0.6071 BFGS: 41 18:50:52 -871.131476 0.6118 BFGS: 42 18:50:52 -871.200461 0.6160 BFGS: 43 18:50:52 -871.269388 0.6199 BFGS: 44 18:50:52 -871.338241 0.6234 BFGS: 45 18:50:52 -871.407005 0.6266 BFGS: 46 18:50:52 -871.475708 0.6295 BFGS: 47 18:50:52 -871.544318 0.6320 BFGS: 48 18:50:52 -871.612813 0.6342 BFGS: 49 18:50:52 -871.681173 0.6361 BFGS: 50 18:50:52 -871.749366 0.6378 BFGS: 51 18:50:52 -871.817382 0.6392 BFGS: 52 18:50:52 -871.885215 0.6402 BFGS: 53 18:50:52 -871.952846 0.6410 BFGS: 54 18:50:52 -872.020265 0.6416 BFGS: 55 18:50:52 -872.087464 0.6419 BFGS: 56 18:50:52 -872.154438 0.6420 BFGS: 57 18:50:52 -872.221194 0.6419 BFGS: 58 18:50:52 -872.287734 0.6416 BFGS: 59 18:50:52 -872.354044 0.6411 BFGS: 60 18:50:52 -872.420109 0.6405 BFGS: 61 18:50:52 -872.485920 0.6397 BFGS: 62 18:50:52 -872.551487 0.6387 BFGS: 63 18:50:52 -872.616804 0.6376 BFGS: 64 18:50:52 -872.681858 0.6363 BFGS: 65 18:50:52 -872.746637 0.6349 BFGS: 66 18:50:53 -872.811134 0.6334 BFGS: 67 18:50:53 -872.875338 0.6317 BFGS: 68 18:50:53 -872.939251 0.6298 BFGS: 69 18:50:53 -873.002885 0.6278 BFGS: 70 18:50:53 -873.066217 0.6257 BFGS: 71 18:50:53 -873.129234 0.6235 BFGS: 72 18:50:53 -873.191924 0.6211 BFGS: 73 18:50:53 -873.254279 0.6187 BFGS: 74 18:50:53 -873.316292 0.6162 BFGS: 75 18:50:53 -873.377956 0.6136 BFGS: 76 18:50:53 -873.439266 0.6109 BFGS: 77 18:50:53 -873.500216 0.6081 BFGS: 78 18:50:53 -873.560798 0.6052 BFGS: 79 18:50:53 -873.621017 0.6023 BFGS: 80 18:50:53 -873.680867 0.5992 BFGS: 81 18:50:53 -873.740340 0.5961 BFGS: 82 18:50:53 -873.799431 0.5929 BFGS: 83 18:50:53 -873.858136 0.5897 BFGS: 84 18:50:53 -873.916451 0.5864 BFGS: 85 18:50:53 -873.974371 0.5830 BFGS: 86 18:50:53 -874.031888 0.5794 BFGS: 87 18:50:53 -874.089001 0.5757 BFGS: 88 18:50:53 -874.145718 0.5720 BFGS: 89 18:50:53 -874.202020 0.5682 BFGS: 90 18:50:53 -874.257886 0.5643 BFGS: 91 18:50:53 -874.313322 0.5604 BFGS: 92 18:50:53 -874.368327 0.5565 BFGS: 93 18:50:53 -874.422893 0.5525 BFGS: 94 18:50:53 -874.477028 0.5484 BFGS: 95 18:50:53 -874.530728 0.5442 BFGS: 96 18:50:53 -874.583982 0.5400 BFGS: 97 18:50:53 -874.636785 0.5357 BFGS: 98 18:50:53 -874.689113 0.5313 BFGS: 99 18:50:54 -874.740996 0.5267 BFGS: 100 18:50:54 -874.792419 0.5220 BFGS: 101 18:50:54 -874.843371 0.5173 BFGS: 102 18:50:54 -874.893841 0.5126 BFGS: 103 18:50:54 -874.943823 0.5077 BFGS: 104 18:50:54 -874.993313 0.5029 BFGS: 105 18:50:54 -875.042305 0.4979 BFGS: 106 18:50:54 -875.090797 0.4930 BFGS: 107 18:50:54 -875.138785 0.4879 BFGS: 108 18:50:54 -875.186261 0.4830 BFGS: 109 18:50:54 -875.233264 0.4786 BFGS: 110 18:50:54 -875.279786 0.4774 BFGS: 111 18:50:54 -875.325814 0.4761 BFGS: 112 18:50:54 -875.371340 0.4749 BFGS: 113 18:50:54 -875.416351 0.4737 BFGS: 114 18:50:54 -875.460815 0.4725 BFGS: 115 18:50:54 -875.504743 0.4713 BFGS: 116 18:50:54 -875.548139 0.4701 BFGS: 117 18:50:54 -875.591007 0.4689 BFGS: 118 18:50:54 -875.633350 0.4677 BFGS: 119 18:50:54 -875.675169 0.4665 BFGS: 120 18:50:54 -875.716469 0.4655 BFGS: 121 18:50:54 -875.757243 0.4645 BFGS: 122 18:50:54 -875.797495 0.4635 BFGS: 123 18:50:54 -875.837227 0.4625 BFGS: 124 18:50:54 -875.876443 0.4614 BFGS: 125 18:50:54 -875.915155 0.4608 BFGS: 126 18:50:54 -875.953353 0.4603 BFGS: 127 18:50:54 -875.991034 0.4597 BFGS: 128 18:50:54 -876.028206 0.4589 BFGS: 129 18:50:54 -876.064883 0.4581 BFGS: 130 18:50:54 -876.101069 0.4573 BFGS: 131 18:50:55 -876.136768 0.4564 BFGS: 132 18:50:55 -876.171988 0.4556 BFGS: 133 18:50:55 -876.206730 0.4547 BFGS: 134 18:50:55 -876.241001 0.4538 BFGS: 135 18:50:55 -876.274812 0.4529 BFGS: 136 18:50:55 -876.308160 0.4520 BFGS: 137 18:50:55 -876.341045 0.4511 BFGS: 138 18:50:55 -876.373466 0.4501 BFGS: 139 18:50:55 -876.405423 0.4491 BFGS: 140 18:50:55 -876.436912 0.4480 BFGS: 141 18:50:55 -876.467943 0.4468 BFGS: 142 18:50:55 -876.498524 0.4455 BFGS: 143 18:50:55 -876.528649 0.4442 BFGS: 144 18:50:55 -876.558316 0.4429 BFGS: 145 18:50:55 -876.587518 0.4415 BFGS: 146 18:50:55 -876.616250 0.4400 BFGS: 147 18:50:55 -876.644514 0.4385 BFGS: 148 18:50:55 -876.672312 0.4371 BFGS: 149 18:50:55 -876.699655 0.4356 BFGS: 150 18:50:55 -876.726546 0.4341 BFGS: 151 18:50:55 -876.752984 0.4327 BFGS: 152 18:50:55 -876.778969 0.4312 BFGS: 153 18:50:55 -876.804500 0.4297 BFGS: 154 18:50:55 -876.829575 0.4281 BFGS: 155 18:50:55 -876.854196 0.4265 BFGS: 156 18:50:55 -876.878366 0.4249 BFGS: 157 18:50:55 -876.902088 0.4231 BFGS: 158 18:50:55 -876.925347 0.4209 BFGS: 159 18:50:55 -876.948162 0.4187 BFGS: 160 18:50:55 -876.970526 0.4165 BFGS: 161 18:50:55 -876.992440 0.4143 BFGS: 162 18:50:55 -877.013904 0.4121 BFGS: 163 18:50:56 -877.034920 0.4099 BFGS: 164 18:50:56 -877.055490 0.4077 BFGS: 165 18:50:56 -877.075617 0.4055 BFGS: 166 18:50:56 -877.095305 0.4033 BFGS: 167 18:50:56 -877.114558 0.4011 BFGS: 168 18:50:56 -877.133380 0.3989 BFGS: 169 18:50:56 -877.151776 0.3967 BFGS: 170 18:50:56 -877.169759 0.3947 BFGS: 171 18:50:56 -877.187329 0.3928 BFGS: 172 18:50:56 -877.204494 0.3909 BFGS: 173 18:50:56 -877.221260 0.3889 BFGS: 174 18:50:56 -877.237635 0.3869 BFGS: 175 18:50:56 -877.253627 0.3849 BFGS: 176 18:50:56 -877.269235 0.3828 BFGS: 177 18:50:56 -877.284466 0.3808 BFGS: 178 18:50:56 -877.299333 0.3788 BFGS: 179 18:50:56 -877.313844 0.3768 BFGS: 180 18:50:56 -877.328006 0.3747 BFGS: 181 18:50:56 -877.341829 0.3726 BFGS: 182 18:50:56 -877.355323 0.3706 BFGS: 183 18:50:56 -877.368499 0.3685 BFGS: 184 18:50:56 -877.381366 0.3664 BFGS: 185 18:50:56 -877.393934 0.3643 BFGS: 186 18:50:56 -877.406215 0.3622 BFGS: 187 18:50:56 -877.418216 0.3600 BFGS: 188 18:50:56 -877.429927 0.3578 BFGS: 189 18:50:56 -877.441366 0.3556 BFGS: 190 18:50:56 -877.452546 0.3533 BFGS: 191 18:50:56 -877.463478 0.3508 BFGS: 192 18:50:56 -877.474180 0.3484 BFGS: 193 18:50:57 -877.484668 0.3459 BFGS: 194 18:50:57 -877.494958 0.3434 BFGS: 195 18:50:57 -877.505066 0.3409 BFGS: 196 18:50:57 -877.515008 0.3385 BFGS: 197 18:50:57 -877.524801 0.3360 BFGS: 198 18:50:57 -877.534461 0.3335 BFGS: 199 18:50:57 -877.544006 0.3317 BFGS: 200 18:50:57 -877.553453 0.3345 BFGS: 201 18:50:57 -877.562819 0.3373 BFGS: 202 18:50:57 -877.572121 0.3401 BFGS: 203 18:50:57 -877.581376 0.3427 BFGS: 204 18:50:57 -877.590602 0.3453 BFGS: 205 18:50:57 -877.599816 0.3478 BFGS: 206 18:50:57 -877.609034 0.3502 BFGS: 207 18:50:57 -877.618273 0.3525 BFGS: 208 18:50:57 -877.627550 0.3548 BFGS: 209 18:50:57 -877.636882 0.3570 BFGS: 210 18:50:57 -877.646284 0.3591 BFGS: 211 18:50:57 -877.655771 0.3611 BFGS: 212 18:50:57 -877.665355 0.3630 BFGS: 213 18:50:57 -877.675051 0.3648 BFGS: 214 18:50:57 -877.684871 0.3666 BFGS: 215 18:50:57 -877.694826 0.3682 BFGS: 216 18:50:57 -877.704927 0.3698 BFGS: 217 18:50:57 -877.715185 0.3712 BFGS: 218 18:50:57 -877.725609 0.3726 BFGS: 219 18:50:57 -877.736208 0.3738 BFGS: 220 18:50:57 -877.746989 0.3750 BFGS: 221 18:50:57 -877.757960 0.3761 BFGS: 222 18:50:57 -877.769128 0.3771 BFGS: 223 18:50:57 -877.780498 0.3779 BFGS: 224 18:50:57 -877.792074 0.3788 BFGS: 225 18:50:58 -877.803863 0.3795 BFGS: 226 18:50:58 -877.815867 0.3801 BFGS: 227 18:50:58 -877.828090 0.3806 BFGS: 228 18:50:58 -877.840535 0.3811 BFGS: 229 18:50:58 -877.853203 0.3814 BFGS: 230 18:50:58 -877.866096 0.3817 BFGS: 231 18:50:58 -877.879216 0.3819 BFGS: 232 18:50:58 -877.892563 0.3820 BFGS: 233 18:50:58 -877.906138 0.3820 BFGS: 234 18:50:58 -877.919941 0.3820 BFGS: 235 18:50:58 -877.933971 0.3818 BFGS: 236 18:50:58 -877.948231 0.3816 BFGS: 237 18:50:58 -877.962705 0.3813 BFGS: 238 18:50:58 -877.977388 0.3809 BFGS: 239 18:50:58 -877.992279 0.3805 BFGS: 240 18:50:58 -878.007376 0.3800 BFGS: 241 18:50:58 -878.022685 0.3794 BFGS: 242 18:50:58 -878.038183 0.3788 BFGS: 243 18:50:58 -878.053870 0.3781 BFGS: 244 18:50:58 -878.069747 0.3774 BFGS: 245 18:50:58 -878.085820 0.3767 BFGS: 246 18:50:58 -878.102086 0.3759 BFGS: 247 18:50:58 -878.118544 0.3751 BFGS: 248 18:50:58 -878.135191 0.3742 BFGS: 249 18:50:58 -878.152024 0.3733 BFGS: 250 18:50:58 -878.169040 0.3723 BFGS: 251 18:50:58 -878.186237 0.3712 BFGS: 252 18:50:58 -878.203609 0.3701 BFGS: 253 18:50:58 -878.221154 0.3689 BFGS: 254 18:50:58 -878.238868 0.3677 BFGS: 255 18:50:58 -878.256746 0.3664 BFGS: 256 18:50:59 -878.274786 0.3650 BFGS: 257 18:50:59 -878.292983 0.3636 BFGS: 258 18:50:59 -878.311332 0.3622 BFGS: 259 18:50:59 -878.329830 0.3607 BFGS: 260 18:50:59 -878.348472 0.3591 BFGS: 261 18:50:59 -878.367253 0.3575 BFGS: 262 18:50:59 -878.386170 0.3559 BFGS: 263 18:50:59 -878.405217 0.3542 BFGS: 264 18:50:59 -878.424390 0.3524 BFGS: 265 18:50:59 -878.443684 0.3506 BFGS: 266 18:50:59 -878.463094 0.3487 BFGS: 267 18:50:59 -878.482615 0.3468 BFGS: 268 18:50:59 -878.502242 0.3449 BFGS: 269 18:50:59 -878.521970 0.3429 BFGS: 270 18:50:59 -878.541794 0.3408 BFGS: 271 18:50:59 -878.561708 0.3387 BFGS: 272 18:50:59 -878.581708 0.3366 BFGS: 273 18:50:59 -878.601788 0.3344 BFGS: 274 18:50:59 -878.621942 0.3322 BFGS: 275 18:50:59 -878.642165 0.3299 BFGS: 276 18:50:59 -878.662451 0.3276 BFGS: 277 18:50:59 -878.682794 0.3252 BFGS: 278 18:50:59 -878.703190 0.3228 BFGS: 279 18:50:59 -878.723632 0.3204 BFGS: 280 18:50:59 -878.744114 0.3179 BFGS: 281 18:50:59 -878.764631 0.3154 BFGS: 282 18:50:59 -878.785176 0.3128 BFGS: 283 18:50:59 -878.805744 0.3103 BFGS: 284 18:50:59 -878.826328 0.3076 BFGS: 285 18:50:59 -878.846923 0.3049 BFGS: 286 18:50:59 -878.867522 0.3022 BFGS: 287 18:50:59 -878.888120 0.2995 BFGS: 288 18:51:00 -878.908710 0.2967 BFGS: 289 18:51:00 -878.929286 0.2939 BFGS: 290 18:51:00 -878.949842 0.2910 BFGS: 291 18:51:00 -878.970371 0.2882 BFGS: 292 18:51:00 -878.990868 0.2853 BFGS: 293 18:51:00 -879.011341 0.2825 BFGS: 294 18:51:00 -879.031788 0.2797 BFGS: 295 18:51:00 -879.052201 0.2769 BFGS: 296 18:51:00 -879.072575 0.2742 BFGS: 297 18:51:00 -879.092911 0.2713 BFGS: 298 18:51:00 -879.113198 0.2684 BFGS: 299 18:51:00 -879.133431 0.2656 BFGS: 300 18:51:00 -879.153608 0.2628 BFGS: 301 18:51:00 -879.173730 0.2599 BFGS: 302 18:51:00 -879.193789 0.2570 BFGS: 303 18:51:00 -879.213778 0.2541 BFGS: 304 18:51:00 -879.233690 0.2512 BFGS: 305 18:51:00 -879.253517 0.2482 BFGS: 306 18:51:00 -879.273253 0.2452 BFGS: 307 18:51:00 -879.292895 0.2422 BFGS: 308 18:51:00 -879.312452 0.2392 BFGS: 309 18:51:00 -879.331918 0.2361 BFGS: 310 18:51:00 -879.351292 0.2332 BFGS: 311 18:51:00 -879.370583 0.2302 BFGS: 312 18:51:00 -879.389780 0.2272 BFGS: 313 18:51:00 -879.408873 0.2242 BFGS: 314 18:51:00 -879.427857 0.2211 BFGS: 315 18:51:00 -879.446774 0.2180 BFGS: 316 18:51:00 -879.465609 0.2148 BFGS: 317 18:51:00 -879.484349 0.2116 BFGS: 318 18:51:00 -879.502979 0.2083 BFGS: 319 18:51:01 -879.521577 0.2050 BFGS: 320 18:51:01 -879.540120 0.2015 BFGS: 321 18:51:01 -879.558592 0.1980 BFGS: 322 18:51:01 -879.576975 0.1944 BFGS: 323 18:51:01 -879.595252 0.1907 BFGS: 324 18:51:01 -879.613407 0.1870 BFGS: 325 18:51:01 -879.631422 0.1831 BFGS: 326 18:51:01 -879.649280 0.1792 BFGS: 327 18:51:01 -879.666966 0.1753 BFGS: 328 18:51:01 -879.684472 0.1714 BFGS: 329 18:51:01 -879.701789 0.1675 BFGS: 330 18:51:01 -879.718899 0.1635 BFGS: 331 18:51:01 -879.735784 0.1594 BFGS: 332 18:51:01 -879.752429 0.1553 BFGS: 333 18:51:01 -879.768817 0.1511 BFGS: 334 18:51:01 -879.784934 0.1469 BFGS: 335 18:51:01 -879.800761 0.1426 BFGS: 336 18:51:01 -879.816286 0.1382 BFGS: 337 18:51:01 -879.831492 0.1338 BFGS: 338 18:51:01 -879.846361 0.1293 BFGS: 339 18:51:01 -879.860867 0.1247 BFGS: 340 18:51:01 -879.874997 0.1201 BFGS: 341 18:51:01 -879.888737 0.1154 BFGS: 342 18:51:01 -879.902085 0.1109 BFGS: 343 18:51:01 -879.915027 0.1064 BFGS: 344 18:51:01 -879.927551 0.1019 BFGS: 345 18:51:01 -879.939646 0.0988 BFGS: 346 18:51:01 -879.951301 0.0958 BFGS: 347 18:51:01 -879.962507 0.0927 BFGS: 348 18:51:01 -879.973247 0.0895 BFGS: 349 18:51:01 -879.983511 0.0863 BFGS: 350 18:51:02 -879.993279 0.0830 BFGS: 351 18:51:02 -880.002542 0.0797 BFGS: 352 18:51:02 -880.011291 0.0762 BFGS: 353 18:51:02 -880.019519 0.0727 BFGS: 354 18:51:02 -880.027215 0.0691 BFGS: 355 18:51:02 -880.034372 0.0654 BFGS: 356 18:51:02 -880.040981 0.0616 BFGS: 357 18:51:02 -880.047034 0.0577 BFGS: 358 18:51:02 -880.052516 0.0537 BFGS: 359 18:51:02 -880.057409 0.0495 BFGS: 360 18:51:02 -880.061708 0.0452 BFGS: 361 18:51:02 -880.065413 0.0408 BFGS: 362 18:51:02 -880.068518 0.0361 BFGS: 363 18:51:02 -880.071029 0.0313 BFGS: 364 18:51:02 -880.072979 0.0262 BFGS: 365 18:51:02 -880.074368 0.0207 BFGS: 366 18:51:02 -880.075200 0.0200 BFGS: 367 18:51:02 -880.075504 0.0213 BFGS: 368 18:51:02 -880.075675 0.0205 BFGS: 369 18:51:02 -880.076253 0.0143 BFGS: 370 18:51:02 -880.076608 0.0070 BFGS: 371 18:51:02 -880.076744 0.0032 BFGS: 372 18:51:02 -880.076760 0.0020 BFGS: 373 18:51:02 -880.076763 0.0017 BFGS: 374 18:51:02 -880.076767 0.0015 BFGS: 375 18:51:02 -880.076771 0.0011 BFGS: 376 18:51:02 -880.076774 0.0008 BFGS: 377 18:51:02 -880.076775 0.0006 BFGS: 378 18:51:02 -880.076775 0.0005 BFGS: 379 18:51:02 -880.076775 0.0004 BFGS: 380 18:51:02 -880.076775 0.0004 BFGS: 381 18:51:03 -880.076775 0.0004 BFGS: 382 18:51:03 -880.076775 0.0003 BFGS: 383 18:51:03 -880.076776 0.0002 BFGS: 384 18:51:03 -880.076776 0.0001 BFGS: 385 18:51:03 -880.076776 0.0000 BFGS: 386 18:51:03 -880.076776 0.0000 BFGS: 387 18:51:03 -880.076776 0.0000 BFGS: 388 18:51:03 -880.076776 0.0000 BFGS: 389 18:51:03 -880.076776 0.0000 Minimization converged after 389 steps. Maximum force component: 7.728539854144146e-09 eV/Angstrom Maximum stress component: 7.592675135346047e-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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.40303632e-31 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.37404794e-01 0.00000000e+00 2.50000000e-01] [9.53630363e-17 2.37404794e-01 2.50000000e-01] [7.62595206e-01 7.62595206e-01 2.50000000e-01] [9.04071460e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.70738127e-01 5.83333333e-01] [4.29261873e-01 9.59285397e-02 5.83333333e-01] [5.70738127e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.04071460e-01 9.16666667e-01] [9.59285397e-02 4.29261873e-01 9.16666667e-01] [7.62595206e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.62595206e-01 7.50000000e-01] [2.37404794e-01 2.37404794e-01 7.50000000e-01] [4.29261873e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 9.59285397e-02 8.33333333e-02] [9.04071460e-01 5.70738127e-01 8.33333333e-02] [9.59285397e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.29261873e-01 4.16666667e-01] [5.70738127e-01 9.04071460e-01 4.16666667e-01] [5.53603911e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.53603911e-01 2.50000000e-01] [4.46396089e-01 4.46396089e-01 2.50000000e-01] [2.20270578e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.86937244e-01 5.83333333e-01] [1.13062756e-01 7.79729422e-01 5.83333333e-01] [8.86937244e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.20270578e-01 9.16666667e-01] [7.79729422e-01 1.13062756e-01 9.16666667e-01] [4.46396089e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.46396089e-01 7.50000000e-01] [5.53603911e-01 5.53603911e-01 7.50000000e-01] [1.13062756e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.79729422e-01 8.33333333e-02] [2.20270578e-01 8.86937244e-01 8.33333333e-02] [7.79729422e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.13062756e-01 4.16666667e-01] [8.86937244e-01 2.20270578e-01 4.16666667e-01] [7.14560327e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.14560327e-01 2.50000000e-01] [2.85439673e-01 2.85439673e-01 2.50000000e-01] [3.81226993e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 4.78936599e-02 5.83333333e-01] [9.52106340e-01 6.18773007e-01 5.83333333e-01] [4.78936599e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.81226993e-01 9.16666667e-01] [6.18773007e-01 9.52106340e-01 9.16666667e-01] [2.85439673e-01 1.00000000e+00 7.50000000e-01] [2.38407591e-17 2.85439673e-01 7.50000000e-01] [7.14560327e-01 7.14560327e-01 7.50000000e-01] [9.52106340e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.18773007e-01 8.33333333e-02] [3.81226993e-01 4.78936599e-02 8.33333333e-02] [6.18773007e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.52106340e-01 4.16666667e-01] [4.78936599e-02 3.81226993e-01 4.16666667e-01] [2.45372330e-01 3.48637414e-01 4.19950842e-01] [6.51362586e-01 8.96734917e-01 4.19950842e-01] [1.03265083e-01 7.54627670e-01 4.19950842e-01] [3.48637414e-01 2.45372330e-01 8.00491578e-02] [8.96734917e-01 6.51362586e-01 8.00491578e-02] [7.54627670e-01 1.03265083e-01 8.00491578e-02] [9.12038997e-01 6.81970747e-01 7.53284176e-01] [3.18029253e-01 2.30068250e-01 7.53284176e-01] [7.69931750e-01 8.79610030e-02 7.53284176e-01] [1.53040803e-02 5.78705664e-01 4.13382491e-01] [5.63401583e-01 9.84695920e-01 4.13382491e-01] [4.21294336e-01 4.36598417e-01 4.13382491e-01] [5.78705664e-01 1.53040803e-02 8.66175089e-02] [9.84695920e-01 5.63401583e-01 8.66175089e-02] [4.36598417e-01 4.21294336e-01 8.66175089e-02] [6.81970747e-01 9.12038997e-01 7.46715824e-01] [2.30068250e-01 3.18029253e-01 7.46715824e-01] [8.79610030e-02 7.69931750e-01 7.46715824e-01] [7.54627670e-01 6.51362586e-01 5.80049158e-01] [3.48637414e-01 1.03265083e-01 5.80049158e-01] [8.96734917e-01 2.45372330e-01 5.80049158e-01] [6.51362586e-01 7.54627670e-01 9.19950842e-01] [1.03265083e-01 3.48637414e-01 9.19950842e-01] [2.45372330e-01 8.96734917e-01 9.19950842e-01] [4.21294336e-01 9.84695920e-01 9.13382491e-01] [1.53040803e-02 4.36598417e-01 9.13382491e-01] [5.63401583e-01 5.78705664e-01 9.13382491e-01] [3.18029253e-01 8.79610030e-02 2.53284176e-01] [7.69931750e-01 6.81970747e-01 2.53284176e-01] [9.12038997e-01 2.30068250e-01 2.53284176e-01] [8.79610030e-02 3.18029253e-01 2.46715824e-01] [6.81970747e-01 7.69931750e-01 2.46715824e-01] [2.30068250e-01 9.12038997e-01 2.46715824e-01] [9.84695920e-01 4.21294336e-01 5.86617509e-01] [4.36598417e-01 1.53040803e-02 5.86617509e-01] [5.78705664e-01 5.63401583e-01 5.86617509e-01]] cellpar = Cell([[18.627310000280875, 7.848356260446808e-17, 1.8764709595482364e-16], [-9.31365500014044, 16.131723664411012, 4.166697699399264e-16], [1.8797755364108154e-15, 3.398970048541575e-15, 9.32317455450639]]) forces = [[-1.95924755e-29 1.10914522e-45 3.26875019e-30] [ 9.79623775e-30 -1.13117210e-29 1.30750007e-29] [-4.08176573e-30 1.13117210e-29 1.63437509e-29] [-9.79623775e-30 1.69675815e-29 -3.26875019e-30] [ 8.16353146e-30 -2.82793025e-30 -6.53750037e-30] [-1.06125909e-29 -1.27256861e-29 1.38921883e-29] [ 2.12251818e-29 1.28112470e-45 3.26875019e-30] [ 2.85723601e-30 -2.96719987e-45 -8.17187547e-30] [-2.61233007e-29 1.13117210e-29 -9.80625056e-30] [ 9.79623775e-30 -1.69675815e-29 -3.26875019e-30] [-8.16353146e-30 2.82793025e-30 1.30750007e-29] [ 1.30616503e-29 -5.65586050e-30 -1.30750007e-29] [-1.95924755e-29 1.10914522e-45 3.26875019e-30] [ 9.79623775e-30 -1.13117210e-29 1.30750007e-29] [-6.53082517e-30 1.13117210e-29 1.63437509e-29] [-9.79623775e-30 1.69675815e-29 -3.26875019e-30] [ 8.16353146e-30 -2.82793025e-30 -6.53750037e-30] [-9.79623775e-30 -1.13117210e-29 1.47093758e-29] [ 7.72853985e-09 3.25631206e-26 7.78538402e-26] [-3.86426993e-09 6.69311185e-09 1.72877830e-25] [-3.86426993e-09 -6.69311185e-09 -2.50736573e-25] [ 7.72853985e-09 3.25574647e-26 7.78571089e-26] [-3.86426993e-09 6.69311185e-09 1.72876195e-25] [-3.86426993e-09 -6.69311185e-09 -2.50741833e-25] [ 7.72853985e-09 3.25631206e-26 7.78554745e-26] [-3.86426993e-09 6.69311185e-09 1.72878034e-25] [-3.86426993e-09 -6.69311185e-09 -2.50734121e-25] [-7.72853985e-09 -3.25518089e-26 -7.78569046e-26] [ 3.86426993e-09 -6.69311185e-09 -1.72877881e-25] [ 3.86426993e-09 6.69311185e-09 2.50734938e-25] [-7.72853985e-09 -3.26083675e-26 -7.78538402e-26] [ 3.86426993e-09 -6.69311185e-09 -1.72874561e-25] [ 3.86426993e-09 6.69311185e-09 2.50731670e-25] [-7.72853985e-09 -3.25518089e-26 -7.78543509e-26] [ 3.86426993e-09 -6.69311185e-09 -1.72879464e-25] [ 3.86426993e-09 6.69311185e-09 2.50734121e-25] [ 2.11336111e-09 8.89021147e-27 2.12764227e-26] [-1.05668055e-09 1.83022441e-09 4.72536484e-26] [-1.05668055e-09 -1.83022441e-09 -6.85627587e-26] [ 2.11336111e-09 8.92697456e-27 2.12306602e-26] [-1.05668055e-09 1.83022441e-09 4.72340359e-26] [-1.05668055e-09 -1.83022441e-09 -6.84548899e-26] [ 2.11336111e-09 8.89021147e-27 2.12829602e-26] [-1.05668055e-09 1.83022441e-09 4.72601859e-26] [-1.05668055e-09 -1.83022441e-09 -6.85823712e-26] [-2.11336111e-09 -8.89586733e-27 -2.12322946e-26] [ 1.05668055e-09 -1.83022441e-09 -4.72274984e-26] [ 1.05668055e-09 1.83022441e-09 6.85791024e-26] [-2.11336111e-09 -8.89869526e-27 -2.12227948e-26] [ 1.05668055e-09 -1.83022441e-09 -4.72552828e-26] [ 1.05668055e-09 1.83022441e-09 6.84450837e-26] [-2.11336111e-09 -8.89516035e-27 -2.12094134e-26] [ 1.05668055e-09 -1.83022441e-09 -4.72242297e-26] [ 1.05668055e-09 1.83022441e-09 6.84908462e-26] [-5.05602747e-10 -2.13028638e-27 -5.09607997e-27] [ 2.52801374e-10 -4.37864823e-10 -1.13092964e-26] [ 2.52801374e-10 4.37864823e-10 1.64087472e-26] [-5.05602747e-10 -2.13028638e-27 -5.09454775e-27] [ 2.52801374e-10 -4.37864823e-10 -1.13119522e-26] [ 2.52801374e-10 4.37864823e-10 1.64013926e-26] [-5.05602747e-10 -2.13170035e-27 -5.09413915e-27] [ 2.52801374e-10 -4.37864823e-10 -1.13092964e-26] [ 2.52801374e-10 4.37864823e-10 1.64078279e-26] [ 5.05602747e-10 2.13311431e-27 5.09605444e-27] [-2.52801374e-10 4.37864823e-10 1.13097050e-26] [-2.52801374e-10 -4.37864823e-10 -1.64054785e-26] [ 5.05602747e-10 2.12887242e-27 5.09413915e-27] [-2.52801374e-10 4.37864823e-10 1.13138292e-26] [-2.52801374e-10 -4.37864823e-10 -1.64018011e-26] [ 5.05602747e-10 2.13311431e-27 5.09647261e-27] [-2.52801374e-10 4.37864823e-10 1.13103179e-26] [-2.52801374e-10 -4.37864823e-10 -1.64050699e-26] [-3.18183447e-09 1.76777464e-09 1.08537091e-09] [ 5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [ 5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.18183447e-09 1.76777464e-09 1.08537091e-09] [ 5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [ 5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.18183447e-09 1.76777464e-09 1.08537091e-09] [ 5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [ 5.99794858e-11 3.63943680e-09 -1.08537091e-09] [ 3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [-5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.18183447e-09 1.76777464e-09 1.08537091e-09] [-5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [-5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.18183447e-09 1.76777464e-09 1.08537091e-09] [-5.99794858e-11 -3.63943680e-09 1.08537091e-09] [ 3.18183447e-09 -1.76777464e-09 -1.08537091e-09] [-5.99794858e-11 3.63943680e-09 -1.08537091e-09] [-3.12185498e-09 -1.87166216e-09 -1.08537091e-09] [-3.12185498e-09 1.87166216e-09 1.08537091e-09] [ 3.18183447e-09 1.76777464e-09 1.08537091e-09] [-5.99794858e-11 -3.63943680e-09 1.08537091e-09]] stress = [ 6.17735876e-11 6.17735876e-11 7.59267514e-11 -3.70422035e-27 -5.86927617e-27 1.13177440e-27] energy per atom = -8.148859033908279 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0