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 15:22:30 -628.360548 3.3806 BFGS: 1 15:22:30 -633.461076 2.1581 BFGS: 2 15:22:30 -635.069635 2.3215 BFGS: 3 15:22:30 -635.516011 2.3650 BFGS: 4 15:22:31 -636.005471 2.3994 BFGS: 5 15:22:31 -636.471538 2.4279 BFGS: 6 15:22:31 -636.915217 2.4559 BFGS: 7 15:22:31 -637.339661 2.4806 BFGS: 8 15:22:31 -637.747665 2.5026 BFGS: 9 15:22:31 -638.142224 2.5218 BFGS: 10 15:22:32 -638.526043 2.5390 BFGS: 11 15:22:32 -638.901275 2.5544 BFGS: 12 15:22:32 -639.269687 2.5680 BFGS: 13 15:22:32 -639.632696 2.5801 BFGS: 14 15:22:32 -639.991427 2.5909 BFGS: 15 15:22:32 -640.346769 2.6005 BFGS: 16 15:22:33 -640.699421 2.6089 BFGS: 17 15:22:33 -641.049937 2.6163 BFGS: 18 15:22:33 -641.398751 2.6229 BFGS: 19 15:22:33 -641.746207 2.6285 BFGS: 20 15:22:33 -642.092578 2.6335 BFGS: 21 15:22:33 -642.438080 2.6377 BFGS: 22 15:22:34 -642.782882 2.6413 BFGS: 23 15:22:34 -643.127121 2.6445 BFGS: 24 15:22:34 -643.470928 2.6472 BFGS: 25 15:22:34 -643.814395 2.6494 BFGS: 26 15:22:34 -644.157582 2.6511 BFGS: 27 15:22:35 -644.500536 2.6523 BFGS: 28 15:22:35 -644.843295 2.6530 BFGS: 29 15:22:35 -645.185878 2.6534 BFGS: 30 15:22:35 -645.528297 2.6534 BFGS: 31 15:22:35 -645.870564 2.6531 BFGS: 32 15:22:35 -646.212686 2.6525 BFGS: 33 15:22:36 -646.554666 2.6516 BFGS: 34 15:22:36 -646.896506 2.6505 BFGS: 35 15:22:36 -647.238202 2.6491 BFGS: 36 15:22:36 -647.579750 2.6475 BFGS: 37 15:22:36 -647.921144 2.6457 BFGS: 38 15:22:37 -648.262376 2.6437 BFGS: 39 15:22:37 -648.603437 2.6415 BFGS: 40 15:22:37 -648.944317 2.6391 BFGS: 41 15:22:37 -649.285005 2.6366 BFGS: 42 15:22:37 -649.625490 2.6339 BFGS: 43 15:22:38 -649.965759 2.6310 BFGS: 44 15:22:38 -650.305801 2.6280 BFGS: 45 15:22:38 -650.645603 2.6249 BFGS: 46 15:22:38 -650.985151 2.6217 BFGS: 47 15:22:39 -651.324435 2.6184 BFGS: 48 15:22:39 -651.663440 2.6150 BFGS: 49 15:22:39 -652.002154 2.6114 BFGS: 50 15:22:39 -652.340565 2.6078 BFGS: 51 15:22:40 -652.678661 2.6041 BFGS: 52 15:22:40 -653.016429 2.6003 BFGS: 53 15:22:40 -653.353858 2.5965 BFGS: 54 15:22:40 -653.690937 2.5925 BFGS: 55 15:22:41 -654.027655 2.5886 BFGS: 56 15:22:41 -654.363996 2.5843 BFGS: 57 15:22:41 -654.699918 2.5800 BFGS: 58 15:22:41 -655.035400 2.5755 BFGS: 59 15:22:42 -655.370437 2.5711 BFGS: 60 15:22:42 -655.705020 2.5666 BFGS: 61 15:22:42 -656.039140 2.5621 BFGS: 62 15:22:42 -656.372792 2.5575 BFGS: 63 15:22:43 -656.705968 2.5529 BFGS: 64 15:22:43 -657.038660 2.5483 BFGS: 65 15:22:43 -657.370864 2.5437 BFGS: 66 15:22:43 -657.702572 2.5391 BFGS: 67 15:22:44 -658.033780 2.5344 BFGS: 68 15:22:44 -658.364483 2.5298 BFGS: 69 15:22:44 -658.694674 2.5251 BFGS: 70 15:22:44 -659.024352 2.5205 BFGS: 71 15:22:45 -659.353510 2.5158 BFGS: 72 15:22:45 -659.682146 2.5111 BFGS: 73 15:22:45 -660.010257 2.5064 BFGS: 74 15:22:46 -660.337840 2.5018 BFGS: 75 15:22:46 -660.664892 2.4971 BFGS: 76 15:22:46 -660.991411 2.4925 BFGS: 77 15:22:47 -661.317396 2.4878 BFGS: 78 15:22:47 -661.642844 2.4832 BFGS: 79 15:22:48 -661.967754 2.4785 BFGS: 80 15:22:48 -662.292126 2.4739 BFGS: 81 15:22:49 -662.615959 2.4693 BFGS: 82 15:22:49 -662.939252 2.4647 BFGS: 83 15:22:49 -663.262005 2.4601 BFGS: 84 15:22:50 -663.584218 2.4556 BFGS: 85 15:22:50 -663.905891 2.4510 BFGS: 86 15:22:51 -664.227025 2.4465 BFGS: 87 15:22:51 -664.547620 2.4420 BFGS: 88 15:22:51 -664.867678 2.4375 BFGS: 89 15:22:52 -665.187199 2.4331 BFGS: 90 15:22:52 -665.506184 2.4286 BFGS: 91 15:22:53 -665.824635 2.4242 BFGS: 92 15:22:53 -666.142554 2.4198 BFGS: 93 15:22:53 -666.459941 2.4154 BFGS: 94 15:22:53 -666.776799 2.4111 BFGS: 95 15:22:53 -667.093129 2.4067 BFGS: 96 15:22:54 -667.408934 2.4024 BFGS: 97 15:22:54 -667.724216 2.3981 BFGS: 98 15:22:54 -668.038976 2.3939 BFGS: 99 15:22:54 -668.353217 2.3896 BFGS: 100 15:22:55 -668.666942 2.3854 BFGS: 101 15:22:55 -668.980152 2.3813 BFGS: 102 15:22:55 -669.292812 2.3766 BFGS: 103 15:22:55 -669.604901 2.3716 BFGS: 104 15:22:56 -669.916457 2.3666 BFGS: 105 15:22:56 -670.227463 2.3616 BFGS: 106 15:22:57 -670.537908 2.3566 BFGS: 107 15:22:57 -670.847783 2.3515 BFGS: 108 15:22:58 -671.157079 2.3465 BFGS: 109 15:22:58 -671.465791 2.3414 BFGS: 110 15:22:58 -671.773913 2.3364 BFGS: 111 15:22:58 -672.081441 2.3313 BFGS: 112 15:22:59 -672.388371 2.3263 BFGS: 113 15:22:59 -672.694701 2.3213 BFGS: 114 15:22:59 -673.000428 2.3163 BFGS: 115 15:22:59 -673.305551 2.3112 BFGS: 116 15:22:59 -673.610067 2.3062 BFGS: 117 15:23:00 -673.913975 2.3013 BFGS: 118 15:23:00 -674.217276 2.2963 BFGS: 119 15:23:00 -674.519940 2.2909 BFGS: 120 15:23:00 -674.822025 2.2850 BFGS: 121 15:23:01 -675.123669 2.2790 BFGS: 122 15:23:01 -675.424780 2.2730 BFGS: 123 15:23:01 -675.725294 2.2669 BFGS: 124 15:23:01 -676.025165 2.2608 BFGS: 125 15:23:01 -676.324359 2.2546 BFGS: 126 15:23:02 -676.622853 2.2485 BFGS: 127 15:23:02 -676.920629 2.2423 BFGS: 128 15:23:02 -677.217674 2.2361 BFGS: 129 15:23:02 -677.513978 2.2299 BFGS: 130 15:23:02 -677.809534 2.2237 BFGS: 131 15:23:03 -678.104335 2.2176 BFGS: 132 15:23:03 -678.398378 2.2114 BFGS: 133 15:23:03 -678.691659 2.2053 BFGS: 134 15:23:03 -678.984176 2.1991 BFGS: 135 15:23:03 -679.275926 2.1930 BFGS: 136 15:23:04 -679.566910 2.1869 BFGS: 137 15:23:04 -679.857061 2.1801 BFGS: 138 15:23:04 -680.146436 2.1733 BFGS: 139 15:23:04 -680.435005 2.1665 BFGS: 140 15:23:04 -680.722752 2.1597 BFGS: 141 15:23:05 -681.009668 2.1529 BFGS: 142 15:23:05 -681.295744 2.1461 BFGS: 143 15:23:05 -681.580974 2.1392 BFGS: 144 15:23:05 -681.865354 2.1324 BFGS: 145 15:23:05 -682.148879 2.1257 BFGS: 146 15:23:06 -682.431548 2.1189 BFGS: 147 15:23:06 -682.713311 2.1117 BFGS: 148 15:23:06 -682.994237 2.1045 BFGS: 149 15:23:06 -683.274304 2.0972 BFGS: 150 15:23:07 -683.553497 2.0900 BFGS: 151 15:23:07 -683.831804 2.0827 BFGS: 152 15:23:07 -684.109216 2.0755 BFGS: 153 15:23:08 -684.385724 2.0682 BFGS: 154 15:23:08 -684.661323 2.0609 BFGS: 155 15:23:08 -684.936007 2.0537 BFGS: 156 15:23:09 -685.209773 2.0464 BFGS: 157 15:23:09 -685.482618 2.0392 BFGS: 158 15:23:10 -685.754541 2.0320 BFGS: 159 15:23:10 -686.025539 2.0248 BFGS: 160 15:23:10 -686.295611 2.0176 BFGS: 161 15:23:11 -686.564757 2.0104 BFGS: 162 15:23:11 -686.832978 2.0032 BFGS: 163 15:23:12 -687.100273 1.9961 BFGS: 164 15:23:12 -687.366642 1.9890 BFGS: 165 15:23:12 -687.632088 1.9819 BFGS: 166 15:23:13 -687.896611 1.9748 BFGS: 167 15:23:13 -688.160212 1.9677 BFGS: 168 15:23:14 -688.422893 1.9607 BFGS: 169 15:23:14 -688.684656 1.9537 BFGS: 170 15:23:14 -688.945503 1.9467 BFGS: 171 15:23:15 -689.205436 1.9397 BFGS: 172 15:23:15 -689.464458 1.9328 BFGS: 173 15:23:15 -689.722570 1.9259 BFGS: 174 15:23:16 -689.979775 1.9190 BFGS: 175 15:23:16 -690.236076 1.9121 BFGS: 176 15:23:17 -690.491475 1.9053 BFGS: 177 15:23:17 -690.745976 1.8985 BFGS: 178 15:23:17 -690.999580 1.8917 BFGS: 179 15:23:18 -691.252291 1.8849 BFGS: 180 15:23:18 -691.504111 1.8781 BFGS: 181 15:23:18 -691.755044 1.8714 BFGS: 182 15:23:19 -692.005092 1.8647 BFGS: 183 15:23:19 -692.254259 1.8581 BFGS: 184 15:23:19 -692.502547 1.8514 BFGS: 185 15:23:20 -692.749959 1.8448 BFGS: 186 15:23:20 -692.996499 1.8382 BFGS: 187 15:23:20 -693.242170 1.8316 BFGS: 188 15:23:20 -693.486974 1.8251 BFGS: 189 15:23:21 -693.730915 1.8186 BFGS: 190 15:23:21 -693.973996 1.8121 BFGS: 191 15:23:21 -694.216219 1.8056 BFGS: 192 15:23:21 -694.457598 1.7993 BFGS: 193 15:23:22 -694.698180 1.7931 BFGS: 194 15:23:22 -694.937965 1.7869 BFGS: 195 15:23:22 -695.176949 1.7807 BFGS: 196 15:23:22 -695.415129 1.7745 BFGS: 197 15:23:23 -695.652503 1.7684 BFGS: 198 15:23:23 -695.889073 1.7622 BFGS: 199 15:23:23 -696.124838 1.7561 BFGS: 200 15:23:23 -696.359800 1.7500 BFGS: 201 15:23:24 -696.593962 1.7440 BFGS: 202 15:23:24 -696.827324 1.7380 BFGS: 203 15:23:24 -697.059891 1.7319 BFGS: 204 15:23:25 -697.291663 1.7259 BFGS: 205 15:23:25 -697.522661 1.7204 BFGS: 206 15:23:25 -697.752959 1.7151 BFGS: 207 15:23:25 -697.982568 1.7098 BFGS: 208 15:23:26 -698.211487 1.7044 BFGS: 209 15:23:26 -698.439718 1.6991 BFGS: 210 15:23:26 -698.667259 1.6938 BFGS: 211 15:23:26 -698.894111 1.6885 BFGS: 212 15:23:27 -699.120277 1.6833 BFGS: 213 15:23:27 -699.345775 1.6783 BFGS: 214 15:23:27 -699.570601 1.6733 BFGS: 215 15:23:28 -699.794758 1.6683 BFGS: 216 15:23:28 -700.018207 1.6627 BFGS: 217 15:23:28 -700.240959 1.6570 BFGS: 218 15:23:28 -700.463023 1.6513 BFGS: 219 15:23:29 -700.684384 1.6456 BFGS: 220 15:23:29 -700.905032 1.6398 BFGS: 221 15:23:29 -701.124958 1.6340 BFGS: 222 15:23:29 -701.344154 1.6282 BFGS: 223 15:23:30 -701.562613 1.6224 BFGS: 224 15:23:30 -701.780332 1.6166 BFGS: 225 15:23:30 -701.997306 1.6109 BFGS: 226 15:23:31 -702.213531 1.6051 BFGS: 227 15:23:31 -702.429007 1.5993 BFGS: 228 15:23:32 -702.643730 1.5935 BFGS: 229 15:23:32 -702.857700 1.5878 BFGS: 230 15:23:33 -703.070916 1.5820 BFGS: 231 15:23:33 -703.283378 1.5763 BFGS: 232 15:23:33 -703.495086 1.5706 BFGS: 233 15:23:34 -703.706040 1.5649 BFGS: 234 15:23:34 -703.916241 1.5592 BFGS: 235 15:23:35 -704.125689 1.5535 BFGS: 236 15:23:35 -704.334386 1.5478 BFGS: 237 15:23:35 -704.542333 1.5422 BFGS: 238 15:23:36 -704.749532 1.5365 BFGS: 239 15:23:36 -704.955983 1.5309 BFGS: 240 15:23:37 -705.161688 1.5253 BFGS: 241 15:23:37 -705.366650 1.5197 BFGS: 242 15:23:37 -705.570869 1.5142 BFGS: 243 15:23:38 -705.774349 1.5086 BFGS: 244 15:23:38 -705.977090 1.5031 BFGS: 245 15:23:38 -706.179096 1.4976 BFGS: 246 15:23:38 -706.380367 1.4921 BFGS: 247 15:23:39 -706.580906 1.4866 BFGS: 248 15:23:39 -706.780715 1.4811 BFGS: 249 15:23:39 -706.979797 1.4757 BFGS: 250 15:23:39 -707.178153 1.4703 BFGS: 251 15:23:40 -707.375786 1.4649 BFGS: 252 15:23:40 -707.572699 1.4595 BFGS: 253 15:23:40 -707.768892 1.4541 BFGS: 254 15:23:40 -707.964369 1.4488 BFGS: 255 15:23:41 -708.159132 1.4434 BFGS: 256 15:23:41 -708.353183 1.4381 BFGS: 257 15:23:41 -708.546524 1.4328 BFGS: 258 15:23:42 -708.739158 1.4276 BFGS: 259 15:23:42 -708.931087 1.4223 BFGS: 260 15:23:42 -709.122313 1.4171 BFGS: 261 15:23:43 -709.312839 1.4118 BFGS: 262 15:23:43 -709.502667 1.4066 BFGS: 263 15:23:43 -709.691798 1.4014 BFGS: 264 15:23:44 -709.880236 1.3963 BFGS: 265 15:23:44 -710.067983 1.3911 BFGS: 266 15:23:44 -710.255040 1.3860 BFGS: 267 15:23:44 -710.441386 1.3805 BFGS: 268 15:23:44 -710.626950 1.3750 BFGS: 269 15:23:44 -710.811749 1.3695 BFGS: 270 15:23:45 -710.995793 1.3641 BFGS: 271 15:23:45 -711.179091 1.3587 BFGS: 272 15:23:45 -711.361652 1.3533 BFGS: 273 15:23:45 -711.543480 1.3479 BFGS: 274 15:23:45 -711.724582 1.3425 BFGS: 275 15:23:45 -711.904962 1.3372 BFGS: 276 15:23:46 -712.084623 1.3319 BFGS: 277 15:23:46 -712.263569 1.3266 BFGS: 278 15:23:46 -712.441803 1.3213 BFGS: 279 15:23:46 -712.619343 1.3162 BFGS: 280 15:23:46 -712.796202 1.3112 BFGS: 281 15:23:47 -712.972385 1.3062 BFGS: 282 15:23:47 -713.147894 1.3013 BFGS: 283 15:23:47 -713.322733 1.2963 BFGS: 284 15:23:47 -713.496906 1.2914 BFGS: 285 15:23:47 -713.670415 1.2864 BFGS: 286 15:23:48 -713.843263 1.2815 BFGS: 287 15:23:48 -714.015453 1.2767 BFGS: 288 15:23:48 -714.186987 1.2718 BFGS: 289 15:23:48 -714.357870 1.2670 BFGS: 290 15:23:48 -714.528117 1.2623 BFGS: 291 15:23:49 -714.697727 1.2577 BFGS: 292 15:23:49 -714.866708 1.2531 BFGS: 293 15:23:49 -715.035065 1.2485 BFGS: 294 15:23:49 -715.202800 1.2439 BFGS: 295 15:23:50 -715.369917 1.2393 BFGS: 296 15:23:50 -715.536421 1.2348 BFGS: 297 15:23:50 -715.702313 1.2303 BFGS: 298 15:23:50 -715.867596 1.2257 BFGS: 299 15:23:50 -716.032274 1.2213 BFGS: 300 15:23:51 -716.196348 1.2168 BFGS: 301 15:23:51 -716.359822 1.2123 BFGS: 302 15:23:51 -716.522697 1.2079 BFGS: 303 15:23:51 -716.684977 1.2035 BFGS: 304 15:23:51 -716.846676 1.1993 BFGS: 305 15:23:52 -717.007801 1.1952 BFGS: 306 15:23:52 -717.168346 1.1912 BFGS: 307 15:23:52 -717.328326 1.1872 BFGS: 308 15:23:53 -717.487750 1.1833 BFGS: 309 15:23:53 -717.646627 1.1794 BFGS: 310 15:23:53 -717.804966 1.1755 BFGS: 311 15:23:53 -717.962771 1.1716 BFGS: 312 15:23:54 -718.120049 1.1678 BFGS: 313 15:23:54 -718.276804 1.1640 BFGS: 314 15:23:54 -718.433041 1.1602 BFGS: 315 15:23:55 -718.588763 1.1564 BFGS: 316 15:23:55 -718.743974 1.1526 BFGS: 317 15:23:55 -718.898677 1.1489 BFGS: 318 15:23:56 -719.052875 1.1452 BFGS: 319 15:23:56 -719.206571 1.1414 BFGS: 320 15:23:57 -719.359767 1.1378 BFGS: 321 15:23:57 -719.512466 1.1341 BFGS: 322 15:23:57 -719.664671 1.1304 BFGS: 323 15:23:57 -719.816383 1.1268 BFGS: 324 15:23:58 -719.967605 1.1231 BFGS: 325 15:23:58 -720.118338 1.1195 BFGS: 326 15:23:58 -720.268586 1.1159 BFGS: 327 15:23:59 -720.418350 1.1123 BFGS: 328 15:23:59 -720.567631 1.1087 BFGS: 329 15:23:59 -720.716433 1.1051 BFGS: 330 15:23:59 -720.864757 1.1016 BFGS: 331 15:24:00 -721.012605 1.0981 BFGS: 332 15:24:00 -721.159979 1.0945 BFGS: 333 15:24:00 -721.306881 1.0910 BFGS: 334 15:24:01 -721.453312 1.0875 BFGS: 335 15:24:01 -721.599275 1.0841 BFGS: 336 15:24:01 -721.744772 1.0806 BFGS: 337 15:24:02 -721.889804 1.0771 BFGS: 338 15:24:02 -722.034374 1.0737 BFGS: 339 15:24:02 -722.178482 1.0703 BFGS: 340 15:24:02 -722.322132 1.0669 BFGS: 341 15:24:03 -722.465324 1.0635 BFGS: 342 15:24:03 -722.608061 1.0601 BFGS: 343 15:24:03 -722.750368 1.0572 BFGS: 344 15:24:03 -722.892311 1.0544 BFGS: 345 15:24:03 -723.033889 1.0515 BFGS: 346 15:24:03 -723.175098 1.0487 BFGS: 347 15:24:03 -723.315936 1.0458 BFGS: 348 15:24:03 -723.456400 1.0429 BFGS: 349 15:24:04 -723.596488 1.0401 BFGS: 350 15:24:04 -723.736200 1.0372 BFGS: 351 15:24:04 -723.875536 1.0343 BFGS: 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15:26:50 -773.672214 0.2193 BFGS: 1062 15:26:50 -773.702099 0.2180 BFGS: 1063 15:26:50 -773.731800 0.2167 BFGS: 1064 15:26:51 -773.761318 0.2153 BFGS: 1065 15:26:51 -773.790654 0.2140 BFGS: 1066 15:26:51 -773.819806 0.2126 BFGS: 1067 15:26:51 -773.848776 0.2113 BFGS: 1068 15:26:52 -773.877563 0.2099 BFGS: 1069 15:26:52 -773.906168 0.2086 BFGS: 1070 15:26:52 -773.934591 0.2073 BFGS: 1071 15:26:52 -773.962831 0.2059 BFGS: 1072 15:26:53 -773.990889 0.2046 BFGS: 1073 15:26:53 -774.018765 0.2033 BFGS: 1074 15:26:53 -774.046459 0.2019 BFGS: 1075 15:26:54 -774.073971 0.2006 BFGS: 1076 15:26:54 -774.101301 0.1992 BFGS: 1077 15:26:54 -774.128450 0.1979 BFGS: 1078 15:26:54 -774.155417 0.1966 BFGS: 1079 15:26:55 -774.182203 0.1953 BFGS: 1080 15:26:55 -774.208807 0.1939 BFGS: 1081 15:26:55 -774.235230 0.1926 BFGS: 1082 15:26:56 -774.261472 0.1913 BFGS: 1083 15:26:56 -774.287533 0.1899 BFGS: 1084 15:26:56 -774.313413 0.1886 BFGS: 1085 15:26:57 -774.339112 0.1873 BFGS: 1086 15:26:57 -774.364630 0.1860 BFGS: 1087 15:26:57 -774.389968 0.1846 BFGS: 1088 15:26:57 -774.415125 0.1833 BFGS: 1089 15:26:58 -774.440101 0.1820 BFGS: 1090 15:26:58 -774.464898 0.1807 BFGS: 1091 15:26:58 -774.489513 0.1793 BFGS: 1092 15:26:59 -774.513949 0.1780 BFGS: 1093 15:26:59 -774.538205 0.1767 BFGS: 1094 15:26:59 -774.562280 0.1754 BFGS: 1095 15:27:00 -774.586176 0.1741 BFGS: 1096 15:27:00 -774.609892 0.1727 BFGS: 1097 15:27:00 -774.633428 0.1714 BFGS: 1098 15:27:00 -774.656784 0.1701 BFGS: 1099 15:27:01 -774.679961 0.1688 BFGS: 1100 15:27:01 -774.702958 0.1675 BFGS: 1101 15:27:01 -774.725776 0.1662 BFGS: 1102 15:27:01 -774.748415 0.1648 BFGS: 1103 15:27:02 -774.770874 0.1635 BFGS: 1104 15:27:02 -774.793154 0.1622 BFGS: 1105 15:27:02 -774.815255 0.1609 BFGS: 1106 15:27:03 -774.837178 0.1596 BFGS: 1107 15:27:03 -774.858921 0.1583 BFGS: 1108 15:27:03 -774.880486 0.1570 BFGS: 1109 15:27:03 -774.901872 0.1557 BFGS: 1110 15:27:04 -774.923079 0.1544 BFGS: 1111 15:27:04 -774.944108 0.1531 BFGS: 1112 15:27:04 -774.964958 0.1517 BFGS: 1113 15:27:05 -774.985630 0.1504 BFGS: 1114 15:27:05 -775.006123 0.1491 BFGS: 1115 15:27:05 -775.026439 0.1478 BFGS: 1116 15:27:05 -775.046576 0.1465 BFGS: 1117 15:27:06 -775.066535 0.1452 BFGS: 1118 15:27:06 -775.086316 0.1439 BFGS: 1119 15:27:06 -775.105920 0.1426 BFGS: 1120 15:27:06 -775.125345 0.1413 BFGS: 1121 15:27:06 -775.144593 0.1400 BFGS: 1122 15:27:07 -775.163663 0.1387 BFGS: 1123 15:27:07 -775.182555 0.1374 BFGS: 1124 15:27:07 -775.201270 0.1361 BFGS: 1125 15:27:07 -775.219808 0.1348 BFGS: 1126 15:27:08 -775.238168 0.1335 BFGS: 1127 15:27:08 -775.256351 0.1322 BFGS: 1128 15:27:08 -775.274356 0.1309 BFGS: 1129 15:27:08 -775.292185 0.1296 BFGS: 1130 15:27:09 -775.309836 0.1283 BFGS: 1131 15:27:09 -775.327311 0.1270 BFGS: 1132 15:27:09 -775.344608 0.1257 BFGS: 1133 15:27:09 -775.361729 0.1244 BFGS: 1134 15:27:10 -775.378676 0.1232 BFGS: 1135 15:27:10 -775.395486 0.1222 BFGS: 1136 15:27:10 -775.412238 0.1216 BFGS: 1137 15:27:10 -775.428990 0.1210 BFGS: 1138 15:27:11 -775.445751 0.1205 BFGS: 1139 15:27:11 -775.462526 0.1201 BFGS: 1140 15:27:11 -775.479320 0.1197 BFGS: 1141 15:27:11 -775.496140 0.1194 BFGS: 1142 15:27:12 -775.512989 0.1192 BFGS: 1143 15:27:12 -775.529871 0.1189 BFGS: 1144 15:27:12 -775.546790 0.1188 BFGS: 1145 15:27:12 -775.563748 0.1187 BFGS: 1146 15:27:12 -775.580747 0.1186 BFGS: 1147 15:27:13 -775.597769 0.1183 BFGS: 1148 15:27:13 -775.614789 0.1179 BFGS: 1149 15:27:13 -775.631797 0.1175 BFGS: 1150 15:27:13 -775.648769 0.1169 BFGS: 1151 15:27:13 -775.665567 0.1154 BFGS: 1152 15:27:13 -775.683267 0.1203 BFGS: 1153 15:27:13 -775.700386 0.1212 BFGS: 1154 15:27:13 -775.717486 0.1218 BFGS: 1155 15:27:13 -775.734585 0.1222 BFGS: 1156 15:27:14 -775.751683 0.1225 BFGS: 1157 15:27:14 -775.768782 0.1229 BFGS: 1158 15:27:14 -775.785876 0.1233 BFGS: 1159 15:27:14 -775.802947 0.1240 BFGS: 1160 15:27:14 -775.819598 0.1272 BFGS: 1161 15:27:14 -775.836928 0.1262 BFGS: 1162 15:27:15 -775.854147 0.1257 BFGS: 1163 15:27:15 -775.871343 0.1253 BFGS: 1164 15:27:15 -775.888535 0.1250 BFGS: 1165 15:27:15 -775.905728 0.1247 BFGS: 1166 15:27:15 -775.922923 0.1244 BFGS: 1167 15:27:16 -775.940119 0.1240 BFGS: 1168 15:27:16 -775.957317 0.1236 BFGS: 1169 15:27:16 -775.974515 0.1232 BFGS: 1170 15:27:16 -775.991714 0.1228 BFGS: 1171 15:27:16 -776.008911 0.1223 BFGS: 1172 15:27:16 -776.026103 0.1217 BFGS: 1173 15:27:16 -776.043286 0.1210 BFGS: 1174 15:27:17 -776.060450 0.1201 BFGS: 1175 15:27:17 -776.077575 0.1190 BFGS: 1176 15:27:17 -776.094607 0.1175 BFGS: 1177 15:27:17 -776.111351 0.1148 BFGS: 1178 15:27:17 -776.126105 0.1076 BFGS: 1179 15:27:17 -776.145868 0.1148 BFGS: 1180 15:27:17 -776.163593 0.1172 BFGS: 1181 15:27:18 -776.181019 0.1186 BFGS: 1182 15:27:18 -776.198340 0.1196 BFGS: 1183 15:27:18 -776.215613 0.1203 BFGS: 1184 15:27:18 -776.232860 0.1209 BFGS: 1185 15:27:18 -776.250092 0.1214 BFGS: 1186 15:27:18 -776.267315 0.1219 BFGS: 1187 15:27:19 -776.284532 0.1223 BFGS: 1188 15:27:19 -776.301747 0.1226 BFGS: 1189 15:27:19 -776.318959 0.1230 BFGS: 1190 15:27:19 -776.336171 0.1233 BFGS: 1191 15:27:20 -776.353383 0.1235 BFGS: 1192 15:27:20 -776.370595 0.1238 BFGS: 1193 15:27:20 -776.387808 0.1241 BFGS: 1194 15:27:20 -776.405022 0.1243 BFGS: 1195 15:27:20 -776.422237 0.1245 BFGS: 1196 15:27:21 -776.439453 0.1248 BFGS: 1197 15:27:21 -776.456670 0.1250 BFGS: 1198 15:27:21 -776.473886 0.1252 BFGS: 1199 15:27:21 -776.491105 0.1254 BFGS: 1200 15:27:21 -776.508324 0.1257 BFGS: 1201 15:27:22 -776.525545 0.1259 BFGS: 1202 15:27:22 -776.542768 0.1261 BFGS: 1203 15:27:22 -776.559992 0.1262 BFGS: 1204 15:27:22 -776.577219 0.1264 BFGS: 1205 15:27:23 -776.594449 0.1266 BFGS: 1206 15:27:23 -776.611681 0.1268 BFGS: 1207 15:27:23 -776.628915 0.1269 BFGS: 1208 15:27:23 -776.646153 0.1271 BFGS: 1209 15:27:24 -776.663393 0.1272 BFGS: 1210 15:27:24 -776.680637 0.1274 BFGS: 1211 15:27:24 -776.697883 0.1275 BFGS: 1212 15:27:24 -776.715133 0.1276 BFGS: 1213 15:27:25 -776.732386 0.1278 BFGS: 1214 15:27:25 -776.749642 0.1279 BFGS: 1215 15:27:25 -776.766901 0.1280 BFGS: 1216 15:27:25 -776.784164 0.1281 BFGS: 1217 15:27:25 -776.801429 0.1282 BFGS: 1218 15:27:26 -776.818698 0.1283 BFGS: 1219 15:27:26 -776.835971 0.1284 BFGS: 1220 15:27:26 -776.853246 0.1285 BFGS: 1221 15:27:26 -776.870525 0.1286 BFGS: 1222 15:27:26 -776.887807 0.1286 BFGS: 1223 15:27:27 -776.905092 0.1287 BFGS: 1224 15:27:27 -776.922381 0.1288 BFGS: 1225 15:27:27 -776.939672 0.1288 BFGS: 1226 15:27:27 -776.956966 0.1289 BFGS: 1227 15:27:28 -776.974263 0.1289 BFGS: 1228 15:27:28 -776.991564 0.1290 BFGS: 1229 15:27:28 -777.008861 0.1289 BFGS: 1230 15:27:28 -777.026057 0.1284 BFGS: 1231 15:27:28 -777.043126 0.1278 BFGS: 1232 15:27:29 -777.060067 0.1272 BFGS: 1233 15:27:29 -777.076876 0.1265 BFGS: 1234 15:27:29 -777.093552 0.1257 BFGS: 1235 15:27:29 -777.110092 0.1250 BFGS: 1236 15:27:29 -777.126497 0.1242 BFGS: 1237 15:27:30 -777.142765 0.1233 BFGS: 1238 15:27:30 -777.158896 0.1225 BFGS: 1239 15:27:30 -777.174890 0.1217 BFGS: 1240 15:27:30 -777.190746 0.1208 BFGS: 1241 15:27:31 -777.206464 0.1199 BFGS: 1242 15:27:31 -777.222045 0.1191 BFGS: 1243 15:27:31 -777.237488 0.1182 BFGS: 1244 15:27:31 -777.252792 0.1173 BFGS: 1245 15:27:32 -777.267959 0.1164 BFGS: 1246 15:27:32 -777.282988 0.1155 BFGS: 1247 15:27:32 -777.297879 0.1145 BFGS: 1248 15:27:32 -777.312631 0.1136 BFGS: 1249 15:27:33 -777.327245 0.1127 BFGS: 1250 15:27:33 -777.341721 0.1117 BFGS: 1251 15:27:33 -777.356059 0.1108 BFGS: 1252 15:27:33 -777.370257 0.1098 BFGS: 1253 15:27:34 -777.384318 0.1088 BFGS: 1254 15:27:34 -777.398239 0.1079 BFGS: 1255 15:27:34 -777.412021 0.1069 BFGS: 1256 15:27:35 -777.425664 0.1059 BFGS: 1257 15:27:35 -777.439168 0.1049 BFGS: 1258 15:27:35 -777.452533 0.1039 BFGS: 1259 15:27:35 -777.465758 0.1029 BFGS: 1260 15:27:36 -777.478844 0.1019 BFGS: 1261 15:27:36 -777.491790 0.1009 BFGS: 1262 15:27:36 -777.504596 0.0999 BFGS: 1263 15:27:36 -777.517261 0.0989 BFGS: 1264 15:27:37 -777.529787 0.0979 BFGS: 1265 15:27:37 -777.542172 0.0968 BFGS: 1266 15:27:37 -777.554416 0.0958 BFGS: 1267 15:27:37 -777.566520 0.0948 BFGS: 1268 15:27:38 -777.578483 0.0937 BFGS: 1269 15:27:38 -777.590305 0.0927 BFGS: 1270 15:27:38 -777.601985 0.0916 BFGS: 1271 15:27:38 -777.613524 0.0906 BFGS: 1272 15:27:39 -777.624921 0.0895 BFGS: 1273 15:27:39 -777.636177 0.0885 BFGS: 1274 15:27:39 -777.647291 0.0874 BFGS: 1275 15:27:39 -777.658262 0.0863 BFGS: 1276 15:27:40 -777.669092 0.0852 BFGS: 1277 15:27:40 -777.679779 0.0842 BFGS: 1278 15:27:40 -777.690323 0.0831 BFGS: 1279 15:27:40 -777.700725 0.0820 BFGS: 1280 15:27:41 -777.710984 0.0809 BFGS: 1281 15:27:41 -777.721099 0.0798 BFGS: 1282 15:27:41 -777.731072 0.0787 BFGS: 1283 15:27:41 -777.740901 0.0776 BFGS: 1284 15:27:42 -777.750586 0.0765 BFGS: 1285 15:27:42 -777.760128 0.0754 BFGS: 1286 15:27:42 -777.769525 0.0743 BFGS: 1287 15:27:42 -777.778779 0.0732 BFGS: 1288 15:27:43 -777.787889 0.0721 BFGS: 1289 15:27:43 -777.796854 0.0710 BFGS: 1290 15:27:43 -777.805674 0.0699 BFGS: 1291 15:27:43 -777.814350 0.0687 BFGS: 1292 15:27:44 -777.822881 0.0676 BFGS: 1293 15:27:44 -777.831267 0.0665 BFGS: 1294 15:27:44 -777.839508 0.0654 BFGS: 1295 15:27:44 -777.847604 0.0642 BFGS: 1296 15:27:45 -777.855554 0.0631 BFGS: 1297 15:27:45 -777.863358 0.0619 BFGS: 1298 15:27:45 -777.871017 0.0608 BFGS: 1299 15:27:45 -777.878530 0.0597 BFGS: 1300 15:27:45 -777.885896 0.0585 BFGS: 1301 15:27:46 -777.893117 0.0574 BFGS: 1302 15:27:46 -777.900191 0.0562 BFGS: 1303 15:27:46 -777.907119 0.0551 BFGS: 1304 15:27:46 -777.913900 0.0539 BFGS: 1305 15:27:47 -777.920534 0.0528 BFGS: 1306 15:27:47 -777.927021 0.0516 BFGS: 1307 15:27:47 -777.933361 0.0504 BFGS: 1308 15:27:47 -777.939554 0.0493 BFGS: 1309 15:27:48 -777.945600 0.0481 BFGS: 1310 15:27:48 -777.951498 0.0470 BFGS: 1311 15:27:48 -777.957248 0.0458 BFGS: 1312 15:27:48 -777.962851 0.0446 BFGS: 1313 15:27:48 -777.968305 0.0434 BFGS: 1314 15:27:49 -777.973612 0.0423 BFGS: 1315 15:27:49 -777.978770 0.0411 BFGS: 1316 15:27:49 -777.983780 0.0399 BFGS: 1317 15:27:49 -777.988641 0.0387 BFGS: 1318 15:27:50 -777.993354 0.0375 BFGS: 1319 15:27:50 -777.997918 0.0364 BFGS: 1320 15:27:50 -778.002333 0.0352 BFGS: 1321 15:27:50 -778.006599 0.0340 BFGS: 1322 15:27:51 -778.010716 0.0328 BFGS: 1323 15:27:51 -778.014683 0.0316 BFGS: 1324 15:27:51 -778.018501 0.0304 BFGS: 1325 15:27:51 -778.022169 0.0292 BFGS: 1326 15:27:51 -778.025688 0.0280 BFGS: 1327 15:27:52 -778.029056 0.0268 BFGS: 1328 15:27:52 -778.032275 0.0256 BFGS: 1329 15:27:52 -778.035343 0.0244 BFGS: 1330 15:27:52 -778.038261 0.0232 BFGS: 1331 15:27:53 -778.041029 0.0220 BFGS: 1332 15:27:53 -778.043646 0.0208 BFGS: 1333 15:27:53 -778.046112 0.0196 BFGS: 1334 15:27:53 -778.048428 0.0183 BFGS: 1335 15:27:54 -778.050592 0.0171 BFGS: 1336 15:27:54 -778.052605 0.0159 BFGS: 1337 15:27:54 -778.054467 0.0147 BFGS: 1338 15:27:54 -778.056177 0.0135 BFGS: 1339 15:27:54 -778.057736 0.0122 BFGS: 1340 15:27:55 -778.059143 0.0110 BFGS: 1341 15:27:55 -778.060399 0.0098 BFGS: 1342 15:27:55 -778.061502 0.0085 BFGS: 1343 15:27:55 -778.062453 0.0073 BFGS: 1344 15:27:56 -778.063251 0.0061 BFGS: 1345 15:27:56 -778.063898 0.0048 BFGS: 1346 15:27:56 -778.064391 0.0036 BFGS: 1347 15:27:56 -778.064732 0.0023 BFGS: 1348 15:27:56 -778.064919 0.0011 BFGS: 1349 15:27:57 -778.064960 0.0004 BFGS: 1350 15:27:57 -778.064960 0.0004 BFGS: 1351 15:27:57 -778.064961 0.0006 BFGS: 1352 15:27:57 -778.064961 0.0004 BFGS: 1353 15:27:57 -778.064961 0.0000 BFGS: 1354 15:27:58 -778.064961 0.0000 BFGS: 1355 15:27:58 -778.064961 0.0000 BFGS: 1356 15:27:58 -778.064961 0.0000 Minimization converged after 1356 steps. Maximum force component: 9.276967344161971e-10 eV/Angstrom Maximum stress component: 4.4581001348687065e-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 0.00000000e+00 2.84186084e-32] [2.66716722e-01 5.00000000e-01 5.00000000e-01] [7.66716722e-01 5.00000000e-01 2.33710631e-32] [2.33283278e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 7.33283278e-01 2.53639445e-33] [5.00000000e-01 2.66716722e-01 5.00000000e-01] [1.00000000e+00 7.66716722e-01 5.00000000e-01] [5.00000000e-01 2.33283278e-01 1.44030971e-32] [1.00000000e+00 1.52183667e-32 7.33283278e-01] [5.00000000e-01 5.00000000e-01 2.66716722e-01] [5.00000000e-01 1.92041294e-32 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 2.52752173e-32] [7.66716722e-01 3.53283513e-33 5.00000000e-01] [2.33283278e-01 5.00000000e-01 7.24684128e-33] [1.00000000e+00 2.33283278e-01 5.00000000e-01] [5.00000000e-01 7.66716722e-01 0.00000000e+00] [1.00000000e+00 2.66716722e-01 0.00000000e+00] [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 0.00000000e+00 2.33283278e-01] [1.00000000e+00 5.00000000e-01 7.66716722e-01] [1.00000000e+00 0.00000000e+00 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([[17.008723057571235, -3.909994623491958e-32, 4.706057932139622e-32], [-2.670536114777903e-32, 17.008723057571235, 2.1560649514919198e-17], [-4.6950344117774025e-32, 2.156064951491929e-17, 17.008723057571235]]) forces = [[ 1.89966853e-10 1.95672118e-30 1.11812639e-30] [-1.89966853e-10 4.89180295e-31 2.32360640e-30] [-1.89966853e-10 3.84355946e-31 3.63391076e-30] [ 1.89966853e-10 6.98828993e-31 5.25610606e-43] [-2.79531597e-30 1.89966853e-10 2.41505192e-28] [ 1.48828737e-30 -1.89966853e-10 -2.40387066e-28] [ 1.95672118e-30 -1.89966853e-10 -2.40177417e-28] [-1.11812639e-30 1.89966853e-10 2.42204021e-28] [ 9.08477691e-31 2.43322147e-28 1.89966853e-10] [ 1.39765799e-30 -2.38011047e-28 -1.89966853e-10] [ 6.98828993e-31 -2.38570110e-28 -1.89966853e-10] [ 9.08477691e-31 2.38849642e-28 1.89966853e-10] [ 1.39765799e-30 1.89966853e-10 2.36333857e-28] [-1.81695538e-30 -1.89966853e-10 -2.44160742e-28] [ 9.78360590e-31 -1.89966853e-10 -2.44719805e-28] [-1.39765799e-30 1.89966853e-10 2.40806363e-28] [ 1.89966853e-10 -4.36698727e-43 2.79531597e-31] [-1.89966853e-10 -4.47250556e-30 -1.11812639e-30] [-1.89966853e-10 2.79531597e-30 -1.11812639e-30] [ 1.89966853e-10 6.70875833e-30 -1.60730668e-30] [ 5.59063194e-31 -2.41085895e-28 -1.89966853e-10] [-2.79531597e-30 2.41085895e-28 1.89966853e-10] [-2.23625278e-30 2.40666597e-28 1.89966853e-10] [-5.59063194e-31 -2.39967768e-28 -1.89966853e-10] [ 1.89966853e-10 6.98828993e-31 -2.79531597e-31] [-1.89966853e-10 4.19297396e-31 2.79531597e-30] [-1.89966853e-10 5.59063194e-31 2.23625278e-30] [ 1.89966853e-10 1.88683828e-30 8.38594792e-31] [-6.63887543e-31 1.89966853e-10 2.42763084e-28] [-5.59063194e-31 -1.89966853e-10 -2.40247300e-28] [ 2.23625278e-30 -1.89966853e-10 -2.40526831e-28] [-2.51578438e-30 1.89966853e-10 2.41714841e-28] [ 1.89966853e-10 3.91344236e-30 -2.79531597e-31] [-1.89966853e-10 -4.19297396e-30 1.39765799e-30] [-1.89966853e-10 3.35437917e-30 -5.25605468e-43] [ 1.89966853e-10 -6.14969514e-30 -1.39765799e-31] [-1.11812639e-30 -2.40806363e-28 -1.89966853e-10] [ 2.23625278e-30 2.41085895e-28 1.89966853e-10] [-2.23625278e-30 2.41085895e-28 1.89966853e-10] [-1.11812639e-30 -2.39967768e-28 -1.89966853e-10] [-5.24378526e-43 2.42763084e-28 1.89966853e-10] [ 5.59063194e-31 -2.38727347e-28 -1.89966853e-10] [ 1.25789219e-30 -2.40247300e-28 -1.89966853e-10] [ 1.25789219e-30 2.39688237e-28 1.89966853e-10] [ 1.39765799e-30 1.89966853e-10 2.39688237e-28] [-1.39765799e-30 -1.89966853e-10 -2.44719805e-28] [ 5.59063194e-31 -1.89966853e-10 -2.43601679e-28] [-2.23625278e-30 1.89966853e-10 2.38011047e-28] [ 2.23625278e-30 9.27696734e-10 -9.27696734e-10] [-2.68350333e-29 -9.27696734e-10 -9.27696734e-10] [ 4.47250556e-30 9.27696734e-10 9.27696734e-10] [-1.56537694e-29 -9.27696734e-10 9.27696734e-10] [-9.27696734e-10 1.17596977e-27 9.27696734e-10] [-9.27696734e-10 -1.19609605e-27 -9.27696734e-10] [ 9.27696734e-10 1.18044228e-27 9.27696734e-10] [ 9.27696734e-10 -1.16702476e-27 -9.27696734e-10] [ 9.27696734e-10 -9.27696734e-10 -1.17596977e-27] [-9.27696734e-10 -9.27696734e-10 -1.16255225e-27] [ 9.27696734e-10 9.27696734e-10 1.16031600e-27] [-9.27696734e-10 9.27696734e-10 1.16255225e-27] [ 3.13075389e-29 9.27696734e-10 -9.27696734e-10] [-2.90712861e-29 -9.27696734e-10 -9.27696734e-10] [ 4.47250556e-30 9.27696734e-10 9.27696734e-10] [ 2.33408884e-29 -9.27696734e-10 9.27696734e-10] [-9.27696734e-10 1.15360724e-27 9.27696734e-10] [-9.27696734e-10 -1.18267853e-27 -9.27696734e-10] [ 9.27696734e-10 1.21622232e-27 9.27696734e-10] [ 9.27696734e-10 -1.15584350e-27 -9.27696734e-10] [ 9.27696734e-10 -9.27696734e-10 -1.17373352e-27] [-9.27696734e-10 -9.27696734e-10 -1.13124471e-27] [ 9.27696734e-10 9.27696734e-10 1.18491478e-27] [-9.27696734e-10 9.27696734e-10 1.16814289e-27] [-1.56537694e-29 9.27696734e-10 -9.27696734e-10] [ 1.78900222e-29 -9.27696734e-10 -9.27696734e-10] [ 2.29215910e-29 9.27696734e-10 9.27696734e-10] [ 2.01262750e-29 -9.27696734e-10 9.27696734e-10] [-9.27696734e-10 1.17596977e-27 9.27696734e-10] [-9.27696734e-10 -1.16702476e-27 -9.27696734e-10] [ 9.27696734e-10 1.18938729e-27 9.27696734e-10] [ 9.27696734e-10 -1.16422944e-27 -9.27696734e-10] [ 9.27696734e-10 -9.27696734e-10 -1.17149726e-27] [-9.27696734e-10 -9.27696734e-10 -1.17317445e-27] [ 9.27696734e-10 9.27696734e-10 1.17149726e-27] [-9.27696734e-10 9.27696734e-10 1.16478851e-27] [ 8.38594792e-30 9.27696734e-10 -9.27696734e-10] [ 2.68350333e-29 -9.27696734e-10 -9.27696734e-10] [ 1.78900222e-29 9.27696734e-10 9.27696734e-10] [-2.68350333e-29 -9.27696734e-10 9.27696734e-10] [-9.27696734e-10 1.17596977e-27 9.27696734e-10] [-9.27696734e-10 -1.11782720e-27 -9.27696734e-10] [ 9.27696734e-10 1.20028902e-27 9.27696734e-10] [ 9.27696734e-10 -1.15807975e-27 -9.27696734e-10] [ 9.27696734e-10 -9.27696734e-10 -1.19385979e-27] [-9.27696734e-10 -9.27696734e-10 -1.16702476e-27] [ 9.27696734e-10 9.27696734e-10 1.18491478e-27] [-9.27696734e-10 9.27696734e-10 1.18267853e-27] [-2.34806542e-29 -1.05129710e-10 1.05129710e-10] [-3.94838381e-30 1.05129710e-10 1.05129710e-10] [ 4.55260685e-43 -1.05129710e-10 -1.05129710e-10] [ 2.23625278e-30 1.05129710e-10 -1.05129710e-10] [ 1.05129710e-10 -1.33264844e-28 -1.05129710e-10] [ 1.05129710e-10 1.35501097e-28 1.05129710e-10] [-1.05129710e-10 -1.45564234e-28 -1.05129710e-10] [-1.05129710e-10 1.34942034e-28 1.05129710e-10] [-1.05129710e-10 1.05129710e-10 1.41091729e-28] [ 1.05129710e-10 1.05129710e-10 1.15374822e-28] [-1.05129710e-10 -1.05129710e-10 -1.45564234e-28] [ 1.05129710e-10 -1.05129710e-10 -1.29351402e-28] [ 2.23625278e-30 -1.05129710e-10 1.05129710e-10] [ 4.47250556e-30 1.05129710e-10 1.05129710e-10] [-8.94501111e-30 -1.05129710e-10 -1.05129710e-10] [-3.35437917e-30 1.05129710e-10 -1.05129710e-10] [ 1.05129710e-10 -1.23760770e-28 -1.05129710e-10] [ 1.05129710e-10 1.41091729e-28 1.05129710e-10] [-1.05129710e-10 -1.41091729e-28 -1.05129710e-10] [-1.05129710e-10 1.24319833e-28 1.05129710e-10] [-1.05129710e-10 1.05129710e-10 1.39973602e-28] [ 1.05129710e-10 1.05129710e-10 1.28792338e-28] [-1.05129710e-10 -1.05129710e-10 -1.37737350e-28] [ 1.05129710e-10 -1.05129710e-10 -1.20965454e-28] [ 9.50407431e-30 -1.05129710e-10 1.05129710e-10] [-4.55260685e-43 1.05129710e-10 1.05129710e-10] [ 1.48151747e-29 -1.05129710e-10 -1.05129710e-10] [-1.34175167e-29 1.05129710e-10 -1.05129710e-10] [ 1.05129710e-10 -1.42209855e-28 -1.05129710e-10] [ 1.05129710e-10 1.22834821e-28 1.05129710e-10] [-1.05129710e-10 -1.19847327e-28 -1.05129710e-10] [-1.05129710e-10 1.39991073e-28 1.05129710e-10] [-1.05129710e-10 1.05129710e-10 1.33264844e-28] [ 1.05129710e-10 1.05129710e-10 1.22782409e-28] [-1.05129710e-10 -1.05129710e-10 -1.39973602e-28] [ 1.05129710e-10 -1.05129710e-10 -1.26556086e-28] [-4.47250556e-30 -1.05129710e-10 1.05129710e-10] [-8.94501111e-30 1.05129710e-10 1.05129710e-10] [-4.75203715e-30 -1.05129710e-10 -1.05129710e-10] [ 1.25132802e-43 1.05129710e-10 -1.05129710e-10] [ 1.05129710e-10 -1.72399268e-28 -1.05129710e-10] [ 1.05129710e-10 1.33823907e-28 1.05129710e-10] [-1.05129710e-10 -1.43327981e-28 -1.05129710e-10] [-1.05129710e-10 1.28792338e-28 1.05129710e-10] [-1.05129710e-10 1.05129710e-10 1.34382970e-28] [ 1.05129710e-10 1.05129710e-10 1.24319833e-28] [-1.05129710e-10 -1.05129710e-10 -1.25368076e-28] [ 1.05129710e-10 -1.05129710e-10 -1.36619223e-28]] stress = [ 4.45810013e-13 4.45810013e-13 4.45810013e-13 -7.96144681e-31 -1.81788227e-33 -7.23253046e-52] energy per atom = -5.403228893363398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0