element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 16:13:12 -628.360548 3.380628 BFGS: 1 16:13:12 -633.461076 2.158120 BFGS: 2 16:13:12 -635.069635 2.321495 BFGS: 3 16:13:12 -635.516011 2.364985 BFGS: 4 16:13:12 -636.005471 2.399369 BFGS: 5 16:13:12 -636.471538 2.427918 BFGS: 6 16:13:13 -636.915217 2.455857 BFGS: 7 16:13:13 -637.339661 2.480592 BFGS: 8 16:13:13 -637.747665 2.502581 BFGS: 9 16:13:13 -638.142224 2.521843 BFGS: 10 16:13:13 -638.526043 2.539031 BFGS: 11 16:13:13 -638.901275 2.554357 BFGS: 12 16:13:13 -639.269687 2.568005 BFGS: 13 16:13:13 -639.632696 2.580143 BFGS: 14 16:13:13 -639.991427 2.590918 BFGS: 15 16:13:13 -640.346769 2.600464 BFGS: 16 16:13:13 -640.699421 2.608900 BFGS: 17 16:13:13 -641.049937 2.616331 BFGS: 18 16:13:14 -641.398751 2.622851 BFGS: 19 16:13:14 -641.746207 2.628542 BFGS: 20 16:13:14 -642.092578 2.633479 BFGS: 21 16:13:14 -642.438080 2.637727 BFGS: 22 16:13:14 -642.782882 2.641343 BFGS: 23 16:13:14 -643.127121 2.644457 BFGS: 24 16:13:14 -643.470928 2.647185 BFGS: 25 16:13:14 -643.814395 2.649416 BFGS: 26 16:13:14 -644.157582 2.651113 BFGS: 27 16:13:14 -644.500536 2.652253 BFGS: 28 16:13:14 -644.843295 2.652990 BFGS: 29 16:13:15 -645.185878 2.653357 BFGS: 30 16:13:15 -645.528297 2.653380 BFGS: 31 16:13:15 -645.870564 2.653084 BFGS: 32 16:13:15 -646.212686 2.652491 BFGS: 33 16:13:15 -646.554666 2.651619 BFGS: 34 16:13:15 -646.896506 2.650488 BFGS: 35 16:13:15 -647.238202 2.649114 BFGS: 36 16:13:15 -647.579750 2.647512 BFGS: 37 16:13:15 -647.921144 2.645698 BFGS: 38 16:13:15 -648.262376 2.643683 BFGS: 39 16:13:16 -648.603437 2.641481 BFGS: 40 16:13:16 -648.944317 2.639104 BFGS: 41 16:13:16 -649.285005 2.636562 BFGS: 42 16:13:16 -649.625490 2.633866 BFGS: 43 16:13:16 -649.965759 2.631026 BFGS: 44 16:13:16 -650.305801 2.628050 BFGS: 45 16:13:16 -650.645603 2.624947 BFGS: 46 16:13:16 -650.985151 2.621725 BFGS: 47 16:13:16 -651.324435 2.618393 BFGS: 48 16:13:16 -651.663440 2.614957 BFGS: 49 16:13:16 -652.002154 2.611425 BFGS: 50 16:13:16 -652.340565 2.607803 BFGS: 51 16:13:17 -652.678661 2.604098 BFGS: 52 16:13:17 -653.016429 2.600315 BFGS: 53 16:13:17 -653.353858 2.596460 BFGS: 54 16:13:17 -653.690937 2.592538 BFGS: 55 16:13:17 -654.027655 2.588556 BFGS: 56 16:13:17 -654.363996 2.584347 BFGS: 57 16:13:17 -654.699918 2.579966 BFGS: 58 16:13:17 -655.035400 2.575546 BFGS: 59 16:13:17 -655.370437 2.571088 BFGS: 60 16:13:17 -655.705020 2.566594 BFGS: 61 16:13:18 -656.039140 2.562070 BFGS: 62 16:13:18 -656.372792 2.557517 BFGS: 63 16:13:18 -656.705968 2.552940 BFGS: 64 16:13:18 -657.038660 2.548342 BFGS: 65 16:13:19 -657.370864 2.543726 BFGS: 66 16:13:19 -657.702572 2.539093 BFGS: 67 16:13:19 -658.033780 2.534449 BFGS: 68 16:13:19 -658.364483 2.529794 BFGS: 69 16:13:20 -658.694674 2.525131 BFGS: 70 16:13:20 -659.024352 2.520463 BFGS: 71 16:13:20 -659.353510 2.515792 BFGS: 72 16:13:20 -659.682146 2.511120 BFGS: 73 16:13:21 -660.010257 2.506448 BFGS: 74 16:13:21 -660.337840 2.501780 BFGS: 75 16:13:21 -660.664892 2.497116 BFGS: 76 16:13:21 -660.991411 2.492458 BFGS: 77 16:13:21 -661.317396 2.487808 BFGS: 78 16:13:22 -661.642844 2.483167 BFGS: 79 16:13:22 -661.967754 2.478537 BFGS: 80 16:13:22 -662.292126 2.473919 BFGS: 81 16:13:22 -662.615959 2.469314 BFGS: 82 16:13:23 -662.939252 2.464723 BFGS: 83 16:13:23 -663.262005 2.460148 BFGS: 84 16:13:23 -663.584218 2.455588 BFGS: 85 16:13:23 -663.905891 2.451046 BFGS: 86 16:13:23 -664.227025 2.446523 BFGS: 87 16:13:23 -664.547620 2.442018 BFGS: 88 16:13:24 -664.867678 2.437532 BFGS: 89 16:13:24 -665.187199 2.433067 BFGS: 90 16:13:24 -665.506184 2.428623 BFGS: 91 16:13:24 -665.824635 2.424201 BFGS: 92 16:13:24 -666.142554 2.419800 BFGS: 93 16:13:24 -666.459941 2.415422 BFGS: 94 16:13:24 -666.776799 2.411067 BFGS: 95 16:13:25 -667.093129 2.406736 BFGS: 96 16:13:25 -667.408934 2.402428 BFGS: 97 16:13:25 -667.724216 2.398144 BFGS: 98 16:13:25 -668.038976 2.393884 BFGS: 99 16:13:25 -668.353217 2.389650 BFGS: 100 16:13:26 -668.666942 2.385440 BFGS: 101 16:13:26 -668.980152 2.381255 BFGS: 102 16:13:26 -669.292812 2.376571 BFGS: 103 16:13:26 -669.604901 2.371595 BFGS: 104 16:13:26 -669.916457 2.366596 BFGS: 105 16:13:27 -670.227463 2.361579 BFGS: 106 16:13:27 -670.537908 2.356551 BFGS: 107 16:13:27 -670.847783 2.351513 BFGS: 108 16:13:28 -671.157079 2.346471 BFGS: 109 16:13:28 -671.465791 2.341427 BFGS: 110 16:13:28 -671.773913 2.336384 BFGS: 111 16:13:29 -672.081441 2.331343 BFGS: 112 16:13:29 -672.388371 2.326307 BFGS: 113 16:13:29 -672.694701 2.321278 BFGS: 114 16:13:29 -673.000428 2.316258 BFGS: 115 16:13:29 -673.305551 2.311247 BFGS: 116 16:13:29 -673.610067 2.306249 BFGS: 117 16:13:30 -673.913975 2.301263 BFGS: 118 16:13:30 -674.217276 2.296292 BFGS: 119 16:13:30 -674.519940 2.290899 BFGS: 120 16:13:30 -674.822025 2.285016 BFGS: 121 16:13:30 -675.123669 2.279037 BFGS: 122 16:13:30 -675.424780 2.272991 BFGS: 123 16:13:30 -675.725294 2.266897 BFGS: 124 16:13:31 -676.025165 2.260770 BFGS: 125 16:13:31 -676.324359 2.254620 BFGS: 126 16:13:31 -676.622853 2.248455 BFGS: 127 16:13:31 -676.920629 2.242281 BFGS: 128 16:13:31 -677.217674 2.236102 BFGS: 129 16:13:31 -677.513978 2.229924 BFGS: 130 16:13:31 -677.809534 2.223749 BFGS: 131 16:13:32 -678.104335 2.217579 BFGS: 132 16:13:32 -678.398378 2.211418 BFGS: 133 16:13:32 -678.691659 2.205266 BFGS: 134 16:13:32 -678.984176 2.199127 BFGS: 135 16:13:32 -679.275926 2.193001 BFGS: 136 16:13:32 -679.566910 2.186881 BFGS: 137 16:13:32 -679.857061 2.180125 BFGS: 138 16:13:32 -680.146436 2.173316 BFGS: 139 16:13:32 -680.435005 2.166502 BFGS: 140 16:13:33 -680.722752 2.159684 BFGS: 141 16:13:33 -681.009668 2.152867 BFGS: 142 16:13:33 -681.295744 2.146053 BFGS: 143 16:13:33 -681.580974 2.139246 BFGS: 144 16:13:33 -681.865354 2.132449 BFGS: 145 16:13:33 -682.148879 2.125662 BFGS: 146 16:13:33 -682.431548 2.118889 BFGS: 147 16:13:33 -682.713311 2.111726 BFGS: 148 16:13:33 -682.994237 2.104494 BFGS: 149 16:13:33 -683.274304 2.097248 BFGS: 150 16:13:34 -683.553497 2.089990 BFGS: 151 16:13:34 -683.831804 2.082726 BFGS: 152 16:13:34 -684.109216 2.075459 BFGS: 153 16:13:34 -684.385724 2.068194 BFGS: 154 16:13:34 -684.661323 2.060933 BFGS: 155 16:13:34 -684.936007 2.053678 BFGS: 156 16:13:34 -685.209773 2.046432 BFGS: 157 16:13:34 -685.482618 2.039197 BFGS: 158 16:13:35 -685.754541 2.031974 BFGS: 159 16:13:35 -686.025539 2.024766 BFGS: 160 16:13:35 -686.295611 2.017573 BFGS: 161 16:13:35 -686.564757 2.010397 BFGS: 162 16:13:35 -686.832978 2.003238 BFGS: 163 16:13:35 -687.100273 1.996099 BFGS: 164 16:13:36 -687.366642 1.988979 BFGS: 165 16:13:36 -687.632088 1.981879 BFGS: 166 16:13:36 -687.896611 1.974801 BFGS: 167 16:13:36 -688.160212 1.967744 BFGS: 168 16:13:37 -688.422893 1.960710 BFGS: 169 16:13:37 -688.684656 1.953698 BFGS: 170 16:13:37 -688.945503 1.946709 BFGS: 171 16:13:37 -689.205436 1.939744 BFGS: 172 16:13:38 -689.464458 1.932802 BFGS: 173 16:13:38 -689.722570 1.925885 BFGS: 174 16:13:38 -689.979775 1.918991 BFGS: 175 16:13:38 -690.236076 1.912123 BFGS: 176 16:13:38 -690.491475 1.905278 BFGS: 177 16:13:39 -690.745976 1.898459 BFGS: 178 16:13:39 -690.999580 1.891664 BFGS: 179 16:13:39 -691.252291 1.884894 BFGS: 180 16:13:39 -691.504111 1.878149 BFGS: 181 16:13:39 -691.755044 1.871428 BFGS: 182 16:13:40 -692.005092 1.864733 BFGS: 183 16:13:40 -692.254259 1.858063 BFGS: 184 16:13:40 -692.502547 1.851417 BFGS: 185 16:13:40 -692.749959 1.844796 BFGS: 186 16:13:40 -692.996499 1.838200 BFGS: 187 16:13:41 -693.242170 1.831629 BFGS: 188 16:13:41 -693.486974 1.825083 BFGS: 189 16:13:41 -693.730915 1.818561 BFGS: 190 16:13:41 -693.973996 1.812063 BFGS: 191 16:13:41 -694.216219 1.805590 BFGS: 192 16:13:41 -694.457598 1.799320 BFGS: 193 16:13:41 -694.698180 1.793092 BFGS: 194 16:13:42 -694.937965 1.786880 BFGS: 195 16:13:42 -695.176949 1.780688 BFGS: 196 16:13:42 -695.415129 1.774516 BFGS: 197 16:13:42 -695.652503 1.768366 BFGS: 198 16:13:42 -695.889073 1.762237 BFGS: 199 16:13:42 -696.124838 1.756132 BFGS: 200 16:13:43 -696.359800 1.750048 BFGS: 201 16:13:43 -696.593962 1.743988 BFGS: 202 16:13:43 -696.827324 1.737951 BFGS: 203 16:13:43 -697.059891 1.731937 BFGS: 204 16:13:43 -697.291663 1.725946 BFGS: 205 16:13:43 -697.522661 1.720445 BFGS: 206 16:13:44 -697.752959 1.715104 BFGS: 207 16:13:44 -697.982568 1.709770 BFGS: 208 16:13:44 -698.211487 1.704443 BFGS: 209 16:13:44 -698.439718 1.699124 BFGS: 210 16:13:44 -698.667259 1.693814 BFGS: 211 16:13:45 -698.894111 1.688515 BFGS: 212 16:13:45 -699.120277 1.683313 BFGS: 213 16:13:45 -699.345775 1.678282 BFGS: 214 16:13:45 -699.570601 1.673266 BFGS: 215 16:13:45 -699.794758 1.668268 BFGS: 216 16:13:46 -700.018207 1.662746 BFGS: 217 16:13:46 -700.240959 1.657040 BFGS: 218 16:13:46 -700.463023 1.651305 BFGS: 219 16:13:46 -700.684384 1.645551 BFGS: 220 16:13:46 -700.905032 1.639782 BFGS: 221 16:13:47 -701.124958 1.634004 BFGS: 222 16:13:47 -701.344154 1.628219 BFGS: 223 16:13:47 -701.562613 1.622431 BFGS: 224 16:13:47 -701.780332 1.616643 BFGS: 225 16:13:47 -701.997306 1.610857 BFGS: 226 16:13:48 -702.213531 1.605075 BFGS: 227 16:13:48 -702.429007 1.599300 BFGS: 228 16:13:48 -702.643730 1.593533 BFGS: 229 16:13:48 -702.857700 1.587775 BFGS: 230 16:13:48 -703.070916 1.582027 BFGS: 231 16:13:49 -703.283378 1.576291 BFGS: 232 16:13:49 -703.495086 1.570568 BFGS: 233 16:13:49 -703.706040 1.564858 BFGS: 234 16:13:49 -703.916241 1.559163 BFGS: 235 16:13:49 -704.125689 1.553482 BFGS: 236 16:13:50 -704.334386 1.547817 BFGS: 237 16:13:50 -704.542333 1.542167 BFGS: 238 16:13:50 -704.749532 1.536534 BFGS: 239 16:13:50 -704.955983 1.530917 BFGS: 240 16:13:50 -705.161688 1.525317 BFGS: 241 16:13:51 -705.366650 1.519734 BFGS: 242 16:13:51 -705.570869 1.514169 BFGS: 243 16:13:51 -705.774349 1.508621 BFGS: 244 16:13:51 -705.977090 1.503091 BFGS: 245 16:13:52 -706.179096 1.497578 BFGS: 246 16:13:52 -706.380367 1.492084 BFGS: 247 16:13:52 -706.580906 1.486607 BFGS: 248 16:13:52 -706.780715 1.481149 BFGS: 249 16:13:52 -706.979797 1.475708 BFGS: 250 16:13:53 -707.178153 1.470286 BFGS: 251 16:13:53 -707.375786 1.464882 BFGS: 252 16:13:53 -707.572699 1.459495 BFGS: 253 16:13:53 -707.768892 1.454127 BFGS: 254 16:13:53 -707.964369 1.448777 BFGS: 255 16:13:54 -708.159132 1.443445 BFGS: 256 16:13:54 -708.353183 1.438131 BFGS: 257 16:13:54 -708.546524 1.432835 BFGS: 258 16:13:54 -708.739158 1.427557 BFGS: 259 16:13:54 -708.931087 1.422297 BFGS: 260 16:13:54 -709.122313 1.417054 BFGS: 261 16:13:54 -709.312839 1.411830 BFGS: 262 16:13:55 -709.502667 1.406623 BFGS: 263 16:13:55 -709.691798 1.401433 BFGS: 264 16:13:55 -709.880236 1.396261 BFGS: 265 16:13:55 -710.067983 1.391106 BFGS: 266 16:13:55 -710.255040 1.385969 BFGS: 267 16:13:55 -710.441386 1.380451 BFGS: 268 16:13:56 -710.626950 1.374964 BFGS: 269 16:13:56 -710.811749 1.369504 BFGS: 270 16:13:56 -710.995793 1.364070 BFGS: 271 16:13:56 -711.179091 1.358658 BFGS: 272 16:13:56 -711.361652 1.353266 BFGS: 273 16:13:56 -711.543480 1.347894 BFGS: 274 16:13:56 -711.724582 1.342540 BFGS: 275 16:13:57 -711.904962 1.337204 BFGS: 276 16:13:57 -712.084623 1.331886 BFGS: 277 16:13:57 -712.263569 1.326584 BFGS: 278 16:13:57 -712.441803 1.321298 BFGS: 279 16:13:57 -712.619343 1.316242 BFGS: 280 16:13:58 -712.796202 1.311228 BFGS: 281 16:13:58 -712.972385 1.306234 BFGS: 282 16:13:58 -713.147894 1.301259 BFGS: 283 16:13:58 -713.322733 1.296302 BFGS: 284 16:13:58 -713.496906 1.291364 BFGS: 285 16:13:59 -713.670415 1.286443 BFGS: 286 16:13:59 -713.843263 1.281540 BFGS: 287 16:13:59 -714.015453 1.276654 BFGS: 288 16:13:59 -714.186987 1.271785 BFGS: 289 16:13:59 -714.357870 1.266993 BFGS: 290 16:14:00 -714.528117 1.262316 BFGS: 291 16:14:00 -714.697727 1.257678 BFGS: 292 16:14:00 -714.866708 1.253059 BFGS: 293 16:14:00 -715.035065 1.248461 BFGS: 294 16:14:01 -715.202800 1.243883 BFGS: 295 16:14:01 -715.369917 1.239322 BFGS: 296 16:14:01 -715.536421 1.234781 BFGS: 297 16:14:01 -715.702313 1.230257 BFGS: 298 16:14:01 -715.867596 1.225750 BFGS: 299 16:14:02 -716.032274 1.221260 BFGS: 300 16:14:02 -716.196348 1.216787 BFGS: 301 16:14:02 -716.359822 1.212330 BFGS: 302 16:14:02 -716.522697 1.207890 BFGS: 303 16:14:02 -716.684977 1.203466 BFGS: 304 16:14:02 -716.846676 1.199265 BFGS: 305 16:14:02 -717.007801 1.195215 BFGS: 306 16:14:02 -717.168346 1.191212 BFGS: 307 16:14:03 -717.328326 1.187243 BFGS: 308 16:14:03 -717.487750 1.183304 BFGS: 309 16:14:03 -717.646627 1.179394 BFGS: 310 16:14:03 -717.804966 1.175508 BFGS: 311 16:14:03 -717.962771 1.171646 BFGS: 312 16:14:04 -718.120049 1.167806 BFGS: 313 16:14:04 -718.276804 1.163987 BFGS: 314 16:14:04 -718.433041 1.160186 BFGS: 315 16:14:04 -718.588763 1.156404 BFGS: 316 16:14:04 -718.743974 1.152640 BFGS: 317 16:14:05 -718.898677 1.148894 BFGS: 318 16:14:05 -719.052875 1.145163 BFGS: 319 16:14:05 -719.206571 1.141449 BFGS: 320 16:14:05 -719.359767 1.137751 BFGS: 321 16:14:05 -719.512466 1.134069 BFGS: 322 16:14:06 -719.664671 1.130402 BFGS: 323 16:14:06 -719.816383 1.126750 BFGS: 324 16:14:06 -719.967605 1.123113 BFGS: 325 16:14:06 -720.118338 1.119491 BFGS: 326 16:14:06 -720.268586 1.115884 BFGS: 327 16:14:07 -720.418350 1.112291 BFGS: 328 16:14:07 -720.567631 1.108713 BFGS: 329 16:14:07 -720.716433 1.105149 BFGS: 330 16:14:07 -720.864757 1.101599 BFGS: 331 16:14:07 -721.012605 1.098064 BFGS: 332 16:14:07 -721.159979 1.094542 BFGS: 333 16:14:08 -721.306881 1.091035 BFGS: 334 16:14:08 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1082 16:15:37 -774.261472 0.191261 BFGS: 1083 16:15:37 -774.287533 0.189933 BFGS: 1084 16:15:37 -774.313413 0.188606 BFGS: 1085 16:15:37 -774.339112 0.187279 BFGS: 1086 16:15:37 -774.364630 0.185953 BFGS: 1087 16:15:37 -774.389968 0.184628 BFGS: 1088 16:15:37 -774.415125 0.183304 BFGS: 1089 16:15:37 -774.440101 0.181981 BFGS: 1090 16:15:38 -774.464898 0.180658 BFGS: 1091 16:15:38 -774.489513 0.179336 BFGS: 1092 16:15:38 -774.513949 0.178015 BFGS: 1093 16:15:38 -774.538205 0.176694 BFGS: 1094 16:15:38 -774.562280 0.175375 BFGS: 1095 16:15:38 -774.586176 0.174056 BFGS: 1096 16:15:38 -774.609892 0.172737 BFGS: 1097 16:15:38 -774.633428 0.171420 BFGS: 1098 16:15:38 -774.656784 0.170103 BFGS: 1099 16:15:38 -774.679961 0.168787 BFGS: 1100 16:15:38 -774.702958 0.167472 BFGS: 1101 16:15:38 -774.725776 0.166157 BFGS: 1102 16:15:39 -774.748415 0.164843 BFGS: 1103 16:15:39 -774.770874 0.163530 BFGS: 1104 16:15:39 -774.793154 0.162218 BFGS: 1105 16:15:39 -774.815255 0.160906 BFGS: 1106 16:15:39 -774.837178 0.159595 BFGS: 1107 16:15:39 -774.858921 0.158285 BFGS: 1108 16:15:39 -774.880486 0.156975 BFGS: 1109 16:15:39 -774.901872 0.155666 BFGS: 1110 16:15:39 -774.923079 0.154358 BFGS: 1111 16:15:39 -774.944108 0.153050 BFGS: 1112 16:15:39 -774.964958 0.151743 BFGS: 1113 16:15:39 -774.985630 0.150437 BFGS: 1114 16:15:40 -775.006123 0.149131 BFGS: 1115 16:15:40 -775.026439 0.147827 BFGS: 1116 16:15:40 -775.046576 0.146522 BFGS: 1117 16:15:40 -775.066535 0.145219 BFGS: 1118 16:15:40 -775.086316 0.143916 BFGS: 1119 16:15:40 -775.105920 0.142614 BFGS: 1120 16:15:40 -775.125345 0.141312 BFGS: 1121 16:15:40 -775.144593 0.140011 BFGS: 1122 16:15:40 -775.163663 0.138711 BFGS: 1123 16:15:40 -775.182555 0.137411 BFGS: 1124 16:15:40 -775.201270 0.136112 BFGS: 1125 16:15:40 -775.219808 0.134814 BFGS: 1126 16:15:41 -775.238168 0.133516 BFGS: 1127 16:15:41 -775.256351 0.132219 BFGS: 1128 16:15:41 -775.274356 0.130922 BFGS: 1129 16:15:41 -775.292185 0.129626 BFGS: 1130 16:15:41 -775.309836 0.128331 BFGS: 1131 16:15:41 -775.327311 0.127036 BFGS: 1132 16:15:41 -775.344608 0.125742 BFGS: 1133 16:15:41 -775.361729 0.124449 BFGS: 1134 16:15:41 -775.378676 0.123240 BFGS: 1135 16:15:41 -775.395486 0.122202 BFGS: 1136 16:15:41 -775.412238 0.121556 BFGS: 1137 16:15:41 -775.428990 0.121018 BFGS: 1138 16:15:42 -775.445751 0.120522 BFGS: 1139 16:15:42 -775.462526 0.120093 BFGS: 1140 16:15:42 -775.479320 0.119723 BFGS: 1141 16:15:42 -775.496140 0.119411 BFGS: 1142 16:15:42 -775.512989 0.119154 BFGS: 1143 16:15:42 -775.529871 0.118948 BFGS: 1144 16:15:42 -775.546790 0.118790 BFGS: 1145 16:15:42 -775.563748 0.118675 BFGS: 1146 16:15:42 -775.580747 0.118597 BFGS: 1147 16:15:42 -775.597769 0.118287 BFGS: 1148 16:15:42 -775.614789 0.117941 BFGS: 1149 16:15:42 -775.631797 0.117511 BFGS: 1150 16:15:43 -775.648769 0.116865 BFGS: 1151 16:15:43 -775.665567 0.115389 BFGS: 1152 16:15:43 -775.683267 0.120313 BFGS: 1153 16:15:43 -775.700386 0.121239 BFGS: 1154 16:15:43 -775.717486 0.121780 BFGS: 1155 16:15:43 -775.734585 0.122190 BFGS: 1156 16:15:43 -775.751683 0.122550 BFGS: 1157 16:15:43 -775.768782 0.122900 BFGS: 1158 16:15:43 -775.785876 0.123325 BFGS: 1159 16:15:43 -775.802947 0.123988 BFGS: 1160 16:15:43 -775.819598 0.127154 BFGS: 1161 16:15:43 -775.836928 0.126154 BFGS: 1162 16:15:43 -775.854147 0.125683 BFGS: 1163 16:15:44 -775.871343 0.125338 BFGS: 1164 16:15:44 -775.888535 0.125026 BFGS: 1165 16:15:44 -775.905728 0.124708 BFGS: 1166 16:15:44 -775.922923 0.124377 BFGS: 1167 16:15:44 -775.940119 0.124025 BFGS: 1168 16:15:44 -775.957317 0.123648 BFGS: 1169 16:15:44 -775.974515 0.123236 BFGS: 1170 16:15:44 -775.991714 0.122781 BFGS: 1171 16:15:44 -776.008911 0.122268 BFGS: 1172 16:15:44 -776.026103 0.121677 BFGS: 1173 16:15:44 -776.043286 0.120979 BFGS: 1174 16:15:44 -776.060450 0.120124 BFGS: 1175 16:15:44 -776.077575 0.119020 BFGS: 1176 16:15:45 -776.094607 0.117462 BFGS: 1177 16:15:45 -776.111351 0.114849 BFGS: 1178 16:15:45 -776.126105 0.107628 BFGS: 1179 16:15:45 -776.145868 0.114809 BFGS: 1180 16:15:45 -776.163593 0.117223 BFGS: 1181 16:15:45 -776.181019 0.118619 BFGS: 1182 16:15:45 -776.198340 0.119589 BFGS: 1183 16:15:45 -776.215613 0.120329 BFGS: 1184 16:15:45 -776.232860 0.120929 BFGS: 1185 16:15:45 -776.250092 0.121436 BFGS: 1186 16:15:45 -776.267315 0.121877 BFGS: 1187 16:15:45 -776.284532 0.122270 BFGS: 1188 16:15:46 -776.301747 0.122625 BFGS: 1189 16:15:46 -776.318959 0.122952 BFGS: 1190 16:15:46 -776.336171 0.123255 BFGS: 1191 16:15:46 -776.353383 0.123539 BFGS: 1192 16:15:46 -776.370596 0.123808 BFGS: 1193 16:15:46 -776.387809 0.124064 BFGS: 1194 16:15:46 -776.405022 0.124309 BFGS: 1195 16:15:46 -776.422237 0.124546 BFGS: 1196 16:15:46 -776.439453 0.124776 BFGS: 1197 16:15:46 -776.456670 0.125001 BFGS: 1198 16:15:46 -776.473887 0.125224 BFGS: 1199 16:15:46 -776.491105 0.125440 BFGS: 1200 16:15:47 -776.508324 0.125650 BFGS: 1201 16:15:47 -776.525545 0.125854 BFGS: 1202 16:15:47 -776.542768 0.126051 BFGS: 1203 16:15:47 -776.559993 0.126241 BFGS: 1204 16:15:47 -776.577220 0.126424 BFGS: 1205 16:15:47 -776.594449 0.126601 BFGS: 1206 16:15:47 -776.611681 0.126770 BFGS: 1207 16:15:47 -776.628916 0.126932 BFGS: 1208 16:15:47 -776.646153 0.127088 BFGS: 1209 16:15:47 -776.663394 0.127237 BFGS: 1210 16:15:47 -776.680637 0.127379 BFGS: 1211 16:15:47 -776.697883 0.127515 BFGS: 1212 16:15:48 -776.715133 0.127644 BFGS: 1213 16:15:48 -776.732386 0.127768 BFGS: 1214 16:15:48 -776.749642 0.127885 BFGS: 1215 16:15:48 -776.766901 0.127996 BFGS: 1216 16:15:48 -776.784164 0.128102 BFGS: 1217 16:15:48 -776.801430 0.128203 BFGS: 1218 16:15:48 -776.818699 0.128298 BFGS: 1219 16:15:48 -776.835971 0.128388 BFGS: 1220 16:15:48 -776.853247 0.128473 BFGS: 1221 16:15:48 -776.870526 0.128553 BFGS: 1222 16:15:49 -776.887808 0.128628 BFGS: 1223 16:15:49 -776.905093 0.128699 BFGS: 1224 16:15:49 -776.922381 0.128766 BFGS: 1225 16:15:49 -776.939673 0.128828 BFGS: 1226 16:15:49 -776.956967 0.128886 BFGS: 1227 16:15:49 -776.974264 0.128941 BFGS: 1228 16:15:49 -776.991565 0.128991 BFGS: 1229 16:15:49 -777.008862 0.128899 BFGS: 1230 16:15:49 -777.026059 0.128396 BFGS: 1231 16:15:49 -777.043128 0.127817 BFGS: 1232 16:15:49 -777.060068 0.127166 BFGS: 1233 16:15:49 -777.076877 0.126463 BFGS: 1234 16:15:50 -777.093553 0.125722 BFGS: 1235 16:15:50 -777.110094 0.124950 BFGS: 1236 16:15:50 -777.126499 0.124154 BFGS: 1237 16:15:50 -777.142767 0.123339 BFGS: 1238 16:15:50 -777.158898 0.122508 BFGS: 1239 16:15:50 -777.174892 0.121662 BFGS: 1240 16:15:50 -777.190748 0.120804 BFGS: 1241 16:15:50 -777.206466 0.119935 BFGS: 1242 16:15:50 -777.222047 0.119055 BFGS: 1243 16:15:50 -777.237490 0.118166 BFGS: 1244 16:15:50 -777.252795 0.117268 BFGS: 1245 16:15:50 -777.267962 0.116362 BFGS: 1246 16:15:51 -777.282991 0.115447 BFGS: 1247 16:15:51 -777.297882 0.114525 BFGS: 1248 16:15:51 -777.312635 0.113595 BFGS: 1249 16:15:51 -777.327249 0.112658 BFGS: 1250 16:15:51 -777.341725 0.111714 BFGS: 1251 16:15:51 -777.356062 0.110763 BFGS: 1252 16:15:51 -777.370261 0.109805 BFGS: 1253 16:15:51 -777.384321 0.108841 BFGS: 1254 16:15:51 -777.398243 0.107871 BFGS: 1255 16:15:51 -777.412025 0.106895 BFGS: 1256 16:15:51 -777.425669 0.105913 BFGS: 1257 16:15:51 -777.439173 0.104925 BFGS: 1258 16:15:51 -777.452538 0.103931 BFGS: 1259 16:15:52 -777.465763 0.102933 BFGS: 1260 16:15:52 -777.478849 0.101928 BFGS: 1261 16:15:52 -777.491795 0.100919 BFGS: 1262 16:15:52 -777.504601 0.099904 BFGS: 1263 16:15:52 -777.517267 0.098885 BFGS: 1264 16:15:52 -777.529792 0.097861 BFGS: 1265 16:15:52 -777.542177 0.096832 BFGS: 1266 16:15:52 -777.554422 0.095798 BFGS: 1267 16:15:52 -777.566526 0.094760 BFGS: 1268 16:15:52 -777.578489 0.093718 BFGS: 1269 16:15:52 -777.590310 0.092671 BFGS: 1270 16:15:53 -777.601991 0.091620 BFGS: 1271 16:15:53 -777.613530 0.090565 BFGS: 1272 16:15:53 -777.624927 0.089506 BFGS: 1273 16:15:53 -777.636183 0.088443 BFGS: 1274 16:15:53 -777.647297 0.087376 BFGS: 1275 16:15:53 -777.658269 0.086306 BFGS: 1276 16:15:53 -777.669098 0.085232 BFGS: 1277 16:15:53 -777.679785 0.084154 BFGS: 1278 16:15:53 -777.690329 0.083072 BFGS: 1279 16:15:54 -777.700731 0.081988 BFGS: 1280 16:15:54 -777.710990 0.080900 BFGS: 1281 16:15:54 -777.721105 0.079808 BFGS: 1282 16:15:54 -777.731078 0.078713 BFGS: 1283 16:15:54 -777.740907 0.077616 BFGS: 1284 16:15:54 -777.750592 0.076515 BFGS: 1285 16:15:54 -777.760134 0.075410 BFGS: 1286 16:15:54 -777.769532 0.074303 BFGS: 1287 16:15:54 -777.778785 0.073193 BFGS: 1288 16:15:55 -777.787895 0.072080 BFGS: 1289 16:15:55 -777.796860 0.070965 BFGS: 1290 16:15:55 -777.805680 0.069846 BFGS: 1291 16:15:55 -777.814356 0.068725 BFGS: 1292 16:15:55 -777.822887 0.067600 BFGS: 1293 16:15:55 -777.831273 0.066474 BFGS: 1294 16:15:55 -777.839514 0.065344 BFGS: 1295 16:15:55 -777.847609 0.064212 BFGS: 1296 16:15:56 -777.855559 0.063078 BFGS: 1297 16:15:56 -777.863364 0.061941 BFGS: 1298 16:15:56 -777.871022 0.060801 BFGS: 1299 16:15:56 -777.878535 0.059659 BFGS: 1300 16:15:56 -777.885902 0.058515 BFGS: 1301 16:15:57 -777.893122 0.057368 BFGS: 1302 16:15:57 -777.900196 0.056219 BFGS: 1303 16:15:57 -777.907124 0.055067 BFGS: 1304 16:15:57 -777.913905 0.053914 BFGS: 1305 16:15:57 -777.920539 0.052758 BFGS: 1306 16:15:58 -777.927026 0.051599 BFGS: 1307 16:15:58 -777.933366 0.050439 BFGS: 1308 16:15:58 -777.939559 0.049276 BFGS: 1309 16:15:58 -777.945604 0.048111 BFGS: 1310 16:15:58 -777.951502 0.046945 BFGS: 1311 16:15:58 -777.957253 0.045776 BFGS: 1312 16:15:58 -777.962855 0.044604 BFGS: 1313 16:15:59 -777.968309 0.043431 BFGS: 1314 16:15:59 -777.973616 0.042256 BFGS: 1315 16:15:59 -777.978774 0.041079 BFGS: 1316 16:15:59 -777.983784 0.039899 BFGS: 1317 16:15:59 -777.988645 0.038718 BFGS: 1318 16:16:00 -777.993358 0.037535 BFGS: 1319 16:16:00 -777.997921 0.036349 BFGS: 1320 16:16:00 -778.002336 0.035162 BFGS: 1321 16:16:00 -778.006602 0.033973 BFGS: 1322 16:16:00 -778.010719 0.032781 BFGS: 1323 16:16:01 -778.014686 0.031588 BFGS: 1324 16:16:01 -778.018504 0.030393 BFGS: 1325 16:16:01 -778.022172 0.029196 BFGS: 1326 16:16:01 -778.025690 0.027997 BFGS: 1327 16:16:01 -778.029059 0.026796 BFGS: 1328 16:16:01 -778.032277 0.025593 BFGS: 1329 16:16:02 -778.035345 0.024388 BFGS: 1330 16:16:02 -778.038263 0.023181 BFGS: 1331 16:16:02 -778.041031 0.021972 BFGS: 1332 16:16:02 -778.043648 0.020761 BFGS: 1333 16:16:02 -778.046114 0.019548 BFGS: 1334 16:16:02 -778.048429 0.018333 BFGS: 1335 16:16:03 -778.050593 0.017116 BFGS: 1336 16:16:03 -778.052606 0.015897 BFGS: 1337 16:16:03 -778.054468 0.014676 BFGS: 1338 16:16:03 -778.056178 0.013453 BFGS: 1339 16:16:03 -778.057737 0.012227 BFGS: 1340 16:16:03 -778.059144 0.010999 BFGS: 1341 16:16:03 -778.060399 0.009769 BFGS: 1342 16:16:03 -778.061502 0.008536 BFGS: 1343 16:16:04 -778.062453 0.007301 BFGS: 1344 16:16:04 -778.063252 0.006062 BFGS: 1345 16:16:04 -778.063898 0.004821 BFGS: 1346 16:16:04 -778.064391 0.003575 BFGS: 1347 16:16:04 -778.064732 0.002325 BFGS: 1348 16:16:04 -778.064919 0.001068 BFGS: 1349 16:16:04 -778.064960 0.000392 BFGS: 1350 16:16:04 -778.064960 0.000381 BFGS: 1351 16:16:04 -778.064961 0.000612 BFGS: 1352 16:16:05 -778.064961 0.000447 BFGS: 1353 16:16:05 -778.064961 0.000009 BFGS: 1354 16:16:05 -778.064961 0.000001 BFGS: 1355 16:16:05 -778.064961 0.000000 BFGS: 1356 16:16:05 -778.064961 0.000000 Minimization converged after 1356 steps. Maximum force component: 9.858473349122552e-10 eV/Angstrom Maximum stress component: 5.975009743051695e-13 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.33283278e-01 3.37077620e-32 0.00000000e+00] [2.66716722e-01 5.00000000e-01 5.00000000e-01] [7.66716722e-01 5.00000000e-01 1.69847843e-32] [2.33283278e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 7.33283278e-01 0.00000000e+00] [5.00000000e-01 2.66716722e-01 5.00000000e-01] [1.00000000e+00 7.66716722e-01 5.00000000e-01] [5.00000000e-01 2.33283278e-01 3.44168345e-32] [1.00000000e+00 0.00000000e+00 7.33283278e-01] [5.00000000e-01 5.00000000e-01 2.66716722e-01] [5.00000000e-01 0.00000000e+00 7.66716722e-01] [1.00000000e+00 5.00000000e-01 2.33283278e-01] [7.50000000e-01 9.83283278e-01 7.50000000e-01] [2.50000000e-01 5.16716722e-01 2.50000000e-01] [2.50000000e-01 1.67167224e-02 7.50000000e-01] [7.50000000e-01 4.83283278e-01 2.50000000e-01] [4.83283278e-01 2.50000000e-01 7.50000000e-01] [1.67167224e-02 7.50000000e-01 2.50000000e-01] [5.16716722e-01 2.50000000e-01 2.50000000e-01] [9.83283278e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 1.67167224e-02] [2.50000000e-01 7.50000000e-01 4.83283278e-01] [7.50000000e-01 7.50000000e-01 9.83283278e-01] [2.50000000e-01 2.50000000e-01 5.16716722e-01] [7.33283278e-01 5.00000000e-01 5.00000000e-01] [2.66716722e-01 0.00000000e+00 7.42397639e-33] [7.66716722e-01 6.90714560e-34 5.00000000e-01] [2.33283278e-01 5.00000000e-01 2.14234745e-32] [1.00000000e+00 2.33283278e-01 5.00000000e-01] [5.00000000e-01 7.66716722e-01 3.04933493e-32] [1.00000000e+00 2.66716722e-01 1.54165225e-32] [5.00000000e-01 7.33283278e-01 5.00000000e-01] [4.83283278e-01 7.50000000e-01 2.50000000e-01] [1.67167224e-02 2.50000000e-01 7.50000000e-01] [5.16716722e-01 7.50000000e-01 7.50000000e-01] [9.83283278e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.16716722e-01] [2.50000000e-01 2.50000000e-01 9.83283278e-01] [7.50000000e-01 2.50000000e-01 4.83283278e-01] [2.50000000e-01 7.50000000e-01 1.67167224e-02] [5.00000000e-01 9.82286690e-33 2.33283278e-01] [1.00000000e+00 5.00000000e-01 7.66716722e-01] [1.00000000e+00 4.72177002e-33 2.66716722e-01] [5.00000000e-01 5.00000000e-01 7.33283278e-01] [2.50000000e-01 9.83283278e-01 2.50000000e-01] [7.50000000e-01 5.16716722e-01 7.50000000e-01] [7.50000000e-01 1.67167224e-02 2.50000000e-01] [2.50000000e-01 4.83283278e-01 7.50000000e-01] [1.25000000e-01 8.16776655e-01 4.33223345e-01] [8.75000000e-01 6.83223345e-01 9.33223345e-01] [3.75000000e-01 3.16776655e-01 5.66776655e-01] [6.25000000e-01 1.83223345e-01 6.67766553e-02] [4.33223345e-01 1.25000000e-01 8.16776655e-01] [9.33223345e-01 8.75000000e-01 6.83223345e-01] [5.66776655e-01 3.75000000e-01 3.16776655e-01] [6.67766553e-02 6.25000000e-01 1.83223345e-01] [8.16776655e-01 4.33223345e-01 1.25000000e-01] [6.83223345e-01 9.33223345e-01 8.75000000e-01] [3.16776655e-01 5.66776655e-01 3.75000000e-01] [1.83223345e-01 6.67766553e-02 6.25000000e-01] [1.25000000e-01 3.16776655e-01 9.33223345e-01] [8.75000000e-01 1.83223345e-01 4.33223345e-01] [3.75000000e-01 8.16776655e-01 6.67766553e-02] [6.25000000e-01 6.83223345e-01 5.66776655e-01] [4.33223345e-01 6.25000000e-01 3.16776655e-01] [9.33223345e-01 3.75000000e-01 1.83223345e-01] [5.66776655e-01 8.75000000e-01 8.16776655e-01] [6.67766553e-02 1.25000000e-01 6.83223345e-01] [8.16776655e-01 9.33223345e-01 6.25000000e-01] [6.83223345e-01 4.33223345e-01 3.75000000e-01] [3.16776655e-01 6.67766553e-02 8.75000000e-01] [1.83223345e-01 5.66776655e-01 1.25000000e-01] [6.25000000e-01 8.16776655e-01 9.33223345e-01] [3.75000000e-01 6.83223345e-01 4.33223345e-01] [8.75000000e-01 3.16776655e-01 6.67766553e-02] [1.25000000e-01 1.83223345e-01 5.66776655e-01] [9.33223345e-01 1.25000000e-01 3.16776655e-01] [4.33223345e-01 8.75000000e-01 1.83223345e-01] [6.67766553e-02 3.75000000e-01 8.16776655e-01] [5.66776655e-01 6.25000000e-01 6.83223345e-01] [3.16776655e-01 4.33223345e-01 6.25000000e-01] [1.83223345e-01 9.33223345e-01 3.75000000e-01] [8.16776655e-01 5.66776655e-01 8.75000000e-01] [6.83223345e-01 6.67766553e-02 1.25000000e-01] [6.25000000e-01 3.16776655e-01 4.33223345e-01] [3.75000000e-01 1.83223345e-01 9.33223345e-01] [8.75000000e-01 8.16776655e-01 5.66776655e-01] [1.25000000e-01 6.83223345e-01 6.67766553e-02] [9.33223345e-01 6.25000000e-01 8.16776655e-01] [4.33223345e-01 3.75000000e-01 6.83223345e-01] [6.67766553e-02 8.75000000e-01 3.16776655e-01] [5.66776655e-01 1.25000000e-01 1.83223345e-01] [3.16776655e-01 9.33223345e-01 1.25000000e-01] [1.83223345e-01 4.33223345e-01 8.75000000e-01] [8.16776655e-01 6.67766553e-02 3.75000000e-01] [6.83223345e-01 5.66776655e-01 6.25000000e-01] [1.25000000e-01 9.44880154e-01 3.05119846e-01] [8.75000000e-01 5.55119846e-01 8.05119846e-01] [3.75000000e-01 4.44880154e-01 6.94880154e-01] [6.25000000e-01 5.51198460e-02 1.94880154e-01] [3.05119846e-01 1.25000000e-01 9.44880154e-01] [8.05119846e-01 8.75000000e-01 5.55119846e-01] [6.94880154e-01 3.75000000e-01 4.44880154e-01] [1.94880154e-01 6.25000000e-01 5.51198460e-02] [9.44880154e-01 3.05119846e-01 1.25000000e-01] [5.55119846e-01 8.05119846e-01 8.75000000e-01] [4.44880154e-01 6.94880154e-01 3.75000000e-01] [5.51198460e-02 1.94880154e-01 6.25000000e-01] [1.25000000e-01 4.44880154e-01 8.05119846e-01] [8.75000000e-01 5.51198460e-02 3.05119846e-01] [3.75000000e-01 9.44880154e-01 1.94880154e-01] [6.25000000e-01 5.55119846e-01 6.94880154e-01] [3.05119846e-01 6.25000000e-01 4.44880154e-01] [8.05119846e-01 3.75000000e-01 5.51198460e-02] [6.94880154e-01 8.75000000e-01 9.44880154e-01] [1.94880154e-01 1.25000000e-01 5.55119846e-01] [9.44880154e-01 8.05119846e-01 6.25000000e-01] [5.55119846e-01 3.05119846e-01 3.75000000e-01] [4.44880154e-01 1.94880154e-01 8.75000000e-01] [5.51198460e-02 6.94880154e-01 1.25000000e-01] [6.25000000e-01 9.44880154e-01 8.05119846e-01] [3.75000000e-01 5.55119846e-01 3.05119846e-01] [8.75000000e-01 4.44880154e-01 1.94880154e-01] [1.25000000e-01 5.51198460e-02 6.94880154e-01] [8.05119846e-01 1.25000000e-01 4.44880154e-01] [3.05119846e-01 8.75000000e-01 5.51198460e-02] [1.94880154e-01 3.75000000e-01 9.44880154e-01] [6.94880154e-01 6.25000000e-01 5.55119846e-01] [4.44880154e-01 3.05119846e-01 6.25000000e-01] [5.51198460e-02 8.05119846e-01 3.75000000e-01] [9.44880154e-01 6.94880154e-01 8.75000000e-01] [5.55119846e-01 1.94880154e-01 1.25000000e-01] [6.25000000e-01 4.44880154e-01 3.05119846e-01] [3.75000000e-01 5.51198460e-02 8.05119846e-01] [8.75000000e-01 9.44880154e-01 6.94880154e-01] [1.25000000e-01 5.55119846e-01 1.94880154e-01] [8.05119846e-01 6.25000000e-01 9.44880154e-01] [3.05119846e-01 3.75000000e-01 5.55119846e-01] [1.94880154e-01 8.75000000e-01 4.44880154e-01] [6.94880154e-01 1.25000000e-01 5.51198460e-02] [4.44880154e-01 8.05119846e-01 1.25000000e-01] [5.51198460e-02 3.05119846e-01 8.75000000e-01] [9.44880154e-01 1.94880154e-01 3.75000000e-01] [5.55119846e-01 6.94880154e-01 6.25000000e-01]] cellpar = Cell([[17.00872305757167, 4.2114718957537226e-32, -1.9676524815795123e-33], [8.481773221040895e-33, 17.00872305757167, 1.9055064728018296e-18], [1.968356476091036e-33, 1.905506472801827e-18, 17.00872305757167]]) forces = [[ 1.93891371e-10 4.80087842e-43 2.79531597e-31] [-1.93891371e-10 4.19297396e-31 -9.78360590e-31] [-1.93891371e-10 -4.80087842e-43 -2.79531597e-31] [ 1.93891371e-10 -3.49414497e-31 -1.39765799e-31] [-6.98828993e-31 1.93891371e-10 2.18616353e-29] [-2.23625278e-30 -1.93891371e-10 -2.21411669e-29] [-1.95672118e-30 -1.93891371e-10 -2.15821037e-29] [-5.59063194e-31 1.93891371e-10 2.16519866e-29] [-1.39765799e-31 2.17218695e-29 1.93891371e-10] [-4.19297396e-31 -2.35388249e-29 -1.93891371e-10] [ 1.39765799e-31 -2.39581223e-29 -1.93891371e-10] [-1.39765799e-31 2.08133918e-29 1.93891371e-10] [ 4.89180295e-31 1.93891371e-10 1.80180759e-29] [-9.66881897e-44 -1.93891371e-10 -2.53557803e-29] [-1.31085032e-30 -1.93891371e-10 -2.26303472e-29] [ 7.68711892e-31 1.93891371e-10 2.03242115e-29] [ 1.93891371e-10 -7.68711892e-31 6.11475369e-32] [-1.93891371e-10 2.23625278e-30 -9.08477691e-31] [-1.93891371e-10 1.39765799e-31 2.79531597e-31] [ 1.93891371e-10 2.23625278e-30 -1.04824349e-30] [ 3.86103019e-30 -2.09531576e-29 -1.93891371e-10] [-2.79531597e-31 2.11278649e-29 1.93891371e-10] [ 3.63827845e-30 2.22809327e-29 1.93891371e-10] [ 1.39765799e-30 -2.14598087e-29 -1.93891371e-10] [ 1.93891371e-10 -2.79531597e-31 2.79531597e-31] [-1.93891371e-10 6.98828993e-32 -1.67718958e-30] [-1.93891371e-10 -2.79531597e-31 -1.39765799e-30] [ 1.93891371e-10 -1.39765799e-31 5.59063194e-31] [-6.98828993e-31 1.93891371e-10 2.15821037e-29] [-8.38594792e-31 -1.93891371e-10 -2.18616353e-29] [-1.53742378e-30 -1.93891371e-10 -2.18616353e-29] [-8.38594792e-31 1.93891371e-10 2.15821037e-29] [ 1.93891371e-10 2.70796235e-31 1.39765799e-31] [-1.93891371e-10 -9.78360590e-31 -4.64066128e-31] [-1.93891371e-10 -5.90510499e-30 -6.98828993e-32] [ 1.93891371e-10 2.23625278e-30 -7.68711892e-31] [-3.63391076e-30 -2.24905814e-29 -1.93891371e-10] [-2.95255250e-30 2.24731107e-29 1.93891371e-10] [ 1.39765799e-30 2.17917524e-29 1.93891371e-10] [-4.05320816e-30 -2.16694574e-29 -1.93891371e-10] [-1.39765799e-31 2.11628063e-29 1.93891371e-10] [-4.89180295e-31 -2.15821037e-29 -1.93891371e-10] [-1.39765799e-31 -2.33990591e-29 -1.93891371e-10] [-6.98828993e-32 2.18616353e-29 1.93891371e-10] [ 1.18800929e-30 1.93891371e-10 2.65787310e-29] [-9.66881897e-44 -1.93891371e-10 -1.55721744e-29] [ 6.98828993e-31 -1.93891371e-10 -1.72406286e-29] [-8.86639285e-31 1.93891371e-10 2.00446800e-29] [-1.67718958e-30 9.85847335e-10 -9.85847335e-10] [ 7.54735313e-30 -9.85847335e-10 -9.85847335e-10] [ 1.50947063e-29 9.85847335e-10 9.85847335e-10] [ 1.11812639e-30 -9.85847335e-10 9.85847335e-10] [-9.85847335e-10 1.16874818e-28 9.85847335e-10] [-9.85847335e-10 -1.13799971e-28 -9.85847335e-10] [ 9.85847335e-10 1.28335614e-28 9.85847335e-10] [ 9.85847335e-10 -9.70280748e-29 -9.85847335e-10] [ 9.85847335e-10 -9.85847335e-10 -9.17169744e-29] [-9.85847335e-10 -9.85847335e-10 -1.10445591e-28] [ 9.85847335e-10 9.85847335e-10 1.14918097e-28] [-9.85847335e-10 9.85847335e-10 1.14918097e-28] [ 1.34175167e-29 9.85847335e-10 -9.85847335e-10] [-4.47250556e-30 -9.85847335e-10 -9.85847335e-10] [ 2.23625278e-30 9.85847335e-10 9.85847335e-10] [-4.75203715e-30 -9.85847335e-10 9.85847335e-10] [-9.85847335e-10 1.03177770e-28 9.85847335e-10] [-9.85847335e-10 -9.92643276e-29 -9.85847335e-10] [ 9.85847335e-10 1.14918097e-28 9.85847335e-10] [ 9.85847335e-10 -1.13799971e-28 -9.85847335e-10] [ 9.85847335e-10 -9.85847335e-10 -1.14918097e-28] [-9.85847335e-10 -9.85847335e-10 -1.01500580e-28] [ 9.85847335e-10 9.85847335e-10 1.25819829e-28] [-9.85847335e-10 9.85847335e-10 1.18272476e-28] [ 1.26313341e-29 9.85847335e-10 -9.85847335e-10] [ 2.23625278e-29 -9.85847335e-10 -9.85847335e-10] [ 1.11812639e-30 9.85847335e-10 9.85847335e-10] [ 5.03156875e-30 -9.85847335e-10 9.85847335e-10] [-9.85847335e-10 1.21067792e-28 9.85847335e-10] [-9.85847335e-10 -1.17294116e-28 -9.85847335e-10] [ 9.85847335e-10 1.21626855e-28 9.85847335e-10] [ 9.85847335e-10 -1.18272476e-28 -9.85847335e-10] [ 9.85847335e-10 -9.85847335e-10 -1.13799971e-28] [-9.85847335e-10 -9.85847335e-10 -1.39516878e-28] [ 9.85847335e-10 9.85847335e-10 1.13240907e-28] [-9.85847335e-10 9.85847335e-10 1.03317536e-28] [ 2.23625278e-30 9.85847335e-10 -9.85847335e-10] [-1.81695538e-30 -9.85847335e-10 -9.85847335e-10] [-6.70875833e-30 9.85847335e-10 9.85847335e-10] [-2.23625278e-30 -9.85847335e-10 9.85847335e-10] [-9.85847335e-10 1.09327465e-28 9.85847335e-10] [-9.85847335e-10 -1.23863108e-28 -9.85847335e-10] [ 9.85847335e-10 1.14201797e-28 9.85847335e-10] [ 9.85847335e-10 -1.20508729e-28 -9.85847335e-10] [ 9.85847335e-10 -9.85847335e-10 -9.70280748e-29] [-9.85847335e-10 -9.85847335e-10 -9.70280748e-29] [ 9.85847335e-10 9.85847335e-10 1.09886528e-28] [-9.85847335e-10 9.85847335e-10 1.17713413e-28] [-3.80919389e-44 -9.94708714e-11 9.94708714e-11] [ 1.39765799e-29 9.94708714e-11 9.94708714e-11] [-1.00631375e-29 -9.94708714e-11 -9.94708714e-11] [-1.39765799e-30 9.94708714e-11 -9.94708714e-11] [ 9.94708714e-11 -2.31636929e-29 -9.94708714e-11] [ 9.94708714e-11 1.36596185e-29 9.94708714e-11] [-9.94708714e-11 -4.43507584e-30 -9.94708714e-11] [-9.94708714e-11 1.36022827e-30 9.94708714e-11] [-9.94708714e-11 9.94708714e-11 1.28210238e-29] [ 9.94708714e-11 9.94708714e-11 1.28210238e-29] [-9.94708714e-11 -9.94708714e-11 -5.55320223e-30] [ 9.94708714e-11 -9.94708714e-11 -1.11438342e-29] [-1.34175167e-29 -9.94708714e-11 9.94708714e-11] [-1.11812639e-30 9.94708714e-11 9.94708714e-11] [ 3.35437917e-30 -9.94708714e-11 -9.94708714e-11] [-6.14969514e-30 9.94708714e-11 -9.94708714e-11] [ 9.94708714e-11 -1.22619606e-29 -9.94708714e-11] [ 9.94708714e-11 1.22619606e-29 9.94708714e-11] [-9.94708714e-11 9.82103562e-30 -9.94708714e-11] [-9.94708714e-11 8.90758139e-30 9.94708714e-11] [-9.94708714e-11 9.94708714e-11 1.22619606e-29] [ 9.94708714e-11 9.94708714e-11 1.39391501e-29] [-9.94708714e-11 -9.94708714e-11 -5.83273382e-30] [ 9.94708714e-11 -9.94708714e-11 -1.70139977e-29] [ 8.94501111e-30 -9.94708714e-11 9.94708714e-11] [-1.11812639e-30 9.94708714e-11 9.94708714e-11] [ 4.47250556e-30 -9.94708714e-11 -9.94708714e-11] [-5.59063194e-31 9.94708714e-11 -9.94708714e-11] [ 9.94708714e-11 -6.39179702e-30 -9.94708714e-11] [ 9.94708714e-11 6.11226542e-30 9.94708714e-11] [-9.94708714e-11 -1.89707189e-29 -9.94708714e-11] [-9.94708714e-11 2.45613508e-29 9.94708714e-11] [-9.94708714e-11 9.94708714e-11 1.11438342e-29] [ 9.94708714e-11 9.94708714e-11 2.23250981e-29] [-9.94708714e-11 -9.94708714e-11 -1.86911873e-29] [ 9.94708714e-11 -9.94708714e-11 -1.08069667e-30] [ 1.18800929e-29 -9.94708714e-11 9.94708714e-11] [ 5.87016354e-30 9.94708714e-11 9.94708714e-11] [-3.91344236e-30 -9.94708714e-11 -9.94708714e-11] [ 3.35437917e-30 9.94708714e-11 -9.94708714e-11] [ 9.94708714e-11 -1.11438342e-29 -9.94708714e-11] [ 9.94708714e-11 7.78945501e-30 9.94708714e-11] [-9.94708714e-11 -7.50992341e-30 -9.94708714e-11] [-9.94708714e-11 2.31636929e-29 9.94708714e-11] [-9.94708714e-11 9.94708714e-11 5.27367063e-30] [ 9.94708714e-11 9.94708714e-11 7.78945501e-30] [-9.94708714e-11 -9.94708714e-11 3.16961314e-31] [ 9.94708714e-11 -9.94708714e-11 -1.33800870e-29]] stress = [ 5.97500974e-13 5.97500974e-13 5.97500974e-13 8.08506575e-34 -1.13617642e-34 -1.31684008e-53] energy per atom = -5.403228893363396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0