element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:55:53 709.869851 136.8352 BFGS: 1 16:55:53 499.232550 63.1815 BFGS: 2 16:55:53 347.140973 52.4272 BFGS: 3 16:55:53 191.310499 33.6759 BFGS: 4 16:55:54 92.376588 54.8547 BFGS: 5 16:55:55 0.527673 35.2757 BFGS: 6 16:55:56 -81.941118 30.8783 BFGS: 7 16:55:56 -150.791493 32.1274 BFGS: 8 16:55:57 -214.022670 29.4811 BFGS: 9 16:55:58 -282.157155 28.9645 BFGS: 10 16:55:58 -340.608028 28.9794 BFGS: 11 16:55:59 -388.016163 21.8413 BFGS: 12 16:56:00 -431.730164 18.6677 BFGS: 13 16:56:01 -467.769582 17.8379 BFGS: 14 16:56:01 -501.875873 15.4902 BFGS: 15 16:56:02 -530.272510 15.0905 BFGS: 16 16:56:03 -560.310956 12.9127 BFGS: 17 16:56:04 -584.678231 11.3853 BFGS: 18 16:56:04 -603.429906 10.4764 BFGS: 19 16:56:05 -620.511562 9.2480 BFGS: 20 16:56:05 -633.852086 8.7432 BFGS: 21 16:56:06 -644.929614 7.3852 BFGS: 22 16:56:06 -653.577317 6.2963 BFGS: 23 16:56:06 -659.637167 5.6400 BFGS: 24 16:56:07 -663.878832 4.9397 BFGS: 25 16:56:07 -666.577730 4.0516 BFGS: 26 16:56:08 -668.065227 2.9908 BFGS: 27 16:56:08 -668.956778 2.3966 BFGS: 28 16:56:09 -669.771791 2.4502 BFGS: 29 16:56:09 -670.532120 2.4827 BFGS: 30 16:56:10 -671.241902 2.5074 BFGS: 31 16:56:10 -671.911178 2.5280 BFGS: 32 16:56:11 -672.548654 2.5454 BFGS: 33 16:56:11 -673.160256 2.5595 BFGS: 34 16:56:12 -673.749466 2.5700 BFGS: 35 16:56:12 -674.317519 2.5762 BFGS: 36 16:56:13 -674.863577 2.5774 BFGS: 37 16:56:13 -675.385372 2.5734 BFGS: 38 16:56:13 -675.880364 2.5643 BFGS: 39 16:56:13 -676.346796 2.5509 BFGS: 40 16:56:14 -676.784236 2.5341 BFGS: 41 16:56:14 -677.193576 2.5150 BFGS: 42 16:56:15 -677.576712 2.4945 BFGS: 43 16:56:15 -677.936140 2.4738 BFGS: 44 16:56:16 -678.274606 2.4535 BFGS: 45 16:56:16 -678.594849 2.4342 BFGS: 46 16:56:16 -678.899440 2.4161 BFGS: 47 16:56:17 -679.190692 2.3994 BFGS: 48 16:56:17 -679.470616 2.3841 BFGS: 49 16:56:18 -679.740919 2.3701 BFGS: 50 16:56:18 -680.003021 2.3574 BFGS: 51 16:56:19 -680.258085 2.3458 BFGS: 52 16:56:19 -680.507058 2.3352 BFGS: 53 16:56:19 -680.750706 2.3254 BFGS: 54 16:56:20 -680.989649 2.3164 BFGS: 55 16:56:20 -681.224388 2.3079 BFGS: 56 16:56:20 -681.455333 2.3000 BFGS: 57 16:56:21 -681.682821 2.2925 BFGS: 58 16:56:21 -681.907127 2.2853 BFGS: 59 16:56:22 -682.128483 2.2784 BFGS: 60 16:56:22 -682.347080 2.2718 BFGS: 61 16:56:22 -682.563081 2.2654 BFGS: 62 16:56:23 -682.776621 2.2592 BFGS: 63 16:56:23 -682.987817 2.2531 BFGS: 64 16:56:24 -683.196766 2.2471 BFGS: 65 16:56:24 -683.403554 2.2411 BFGS: 66 16:56:25 -683.608251 2.2353 BFGS: 67 16:56:25 -683.810920 2.2295 BFGS: 68 16:56:25 -684.011616 2.2237 BFGS: 69 16:56:25 -684.210386 2.2179 BFGS: 70 16:56:26 -684.407275 2.2122 BFGS: 71 16:56:26 -684.602340 2.2060 BFGS: 72 16:56:26 -684.798583 2.1932 BFGS: 73 16:56:26 -685.005832 2.1788 BFGS: 74 16:56:27 -685.270653 2.1599 BFGS: 75 16:56:27 -685.631296 2.1370 BFGS: 76 16:56:28 -685.877645 2.1203 BFGS: 77 16:56:28 -686.131848 2.1075 BFGS: 78 16:56:28 -686.411048 2.0924 BFGS: 79 16:56:29 -687.015274 2.5412 BFGS: 80 16:56:29 -687.338874 2.5948 BFGS: 81 16:56:30 -687.652368 2.6367 BFGS: 82 16:56:30 -687.948767 2.6718 BFGS: 83 16:56:30 -688.352675 2.7123 BFGS: 84 16:56:30 -688.741901 2.8329 BFGS: 85 16:56:31 -689.118647 2.9176 BFGS: 86 16:56:31 -689.479202 2.9681 BFGS: 87 16:56:32 -689.822725 2.9902 BFGS: 88 16:56:32 -690.149598 2.9900 BFGS: 89 16:56:32 -690.460771 2.9730 BFGS: 90 16:56:33 -690.757452 2.9437 BFGS: 91 16:56:33 -691.040943 2.9059 BFGS: 92 16:56:34 -691.312536 2.8626 BFGS: 93 16:56:34 -691.573458 2.8158 BFGS: 94 16:56:35 -691.824837 2.7673 BFGS: 95 16:56:35 -692.067691 2.7182 BFGS: 96 16:56:36 -692.302927 2.6694 BFGS: 97 16:56:36 -692.531341 2.6214 BFGS: 98 16:56:37 -692.753633 2.5745 BFGS: 99 16:56:37 -692.970413 2.5290 BFGS: 100 16:56:38 -693.182211 2.4851 BFGS: 101 16:56:38 -693.389489 2.4427 BFGS: 102 16:56:38 -693.592651 2.4019 BFGS: 103 16:56:39 -693.792048 2.3627 BFGS: 104 16:56:39 -693.987986 2.3250 BFGS: 105 16:56:40 -694.180735 2.2984 BFGS: 106 16:56:40 -694.370531 2.3109 BFGS: 107 16:56:40 -694.557583 2.3209 BFGS: 108 16:56:40 -694.742076 2.3284 BFGS: 109 16:56:41 -694.924174 2.3337 BFGS: 110 16:56:41 -695.104023 2.3371 BFGS: 111 16:56:41 -695.281754 2.3386 BFGS: 112 16:56:41 -695.457487 2.3385 BFGS: 113 16:56:42 -695.631328 2.3370 BFGS: 114 16:56:42 -695.803375 2.3341 BFGS: 115 16:56:42 -695.973717 2.3301 BFGS: 116 16:56:42 -696.142436 2.3250 BFGS: 117 16:56:43 -696.309611 2.3189 BFGS: 118 16:56:43 -696.475311 2.3120 BFGS: 119 16:56:43 -696.639606 2.3043 BFGS: 120 16:56:43 -696.802561 2.2959 BFGS: 121 16:56:44 -696.964236 2.2869 BFGS: 122 16:56:44 -697.124695 2.2774 BFGS: 123 16:56:44 -697.283997 2.2674 BFGS: 124 16:56:45 -697.442203 2.2570 BFGS: 125 16:56:45 -697.599374 2.2463 BFGS: 126 16:56:45 -697.755573 2.2353 BFGS: 127 16:56:46 -697.910864 2.2240 BFGS: 128 16:56:46 -698.065314 2.2126 BFGS: 129 16:56:47 -698.218993 2.2010 BFGS: 130 16:56:47 -698.371971 2.1894 BFGS: 131 16:56:48 -698.524319 2.1779 BFGS: 132 16:56:48 -698.676104 2.1664 BFGS: 133 16:56:49 -698.827388 2.1552 BFGS: 134 16:56:49 -698.978212 2.1443 BFGS: 135 16:56:49 -699.128575 2.1337 BFGS: 136 16:56:50 -699.278478 2.1235 BFGS: 137 16:56:50 -699.427923 2.1135 BFGS: 138 16:56:51 -699.576912 2.1039 BFGS: 139 16:56:51 -699.725445 2.0945 BFGS: 140 16:56:52 -699.873523 2.0855 BFGS: 141 16:56:52 -700.021146 2.0766 BFGS: 142 16:56:52 -700.168314 2.0680 BFGS: 143 16:56:53 -700.315026 2.0597 BFGS: 144 16:56:53 -700.461283 2.0515 BFGS: 145 16:56:53 -700.607083 2.0435 BFGS: 146 16:56:54 -700.752426 2.0357 BFGS: 147 16:56:54 -700.897309 2.0281 BFGS: 148 16:56:54 -701.041733 2.0207 BFGS: 149 16:56:55 -701.185696 2.0134 BFGS: 150 16:56:55 -701.329196 2.0062 BFGS: 151 16:56:55 -701.472233 1.9992 BFGS: 152 16:56:55 -701.614806 1.9924 BFGS: 153 16:56:56 -701.756912 1.9856 BFGS: 154 16:56:56 -701.898553 1.9790 BFGS: 155 16:56:56 -702.039725 1.9726 BFGS: 156 16:56:57 -702.180429 1.9662 BFGS: 157 16:56:57 -702.320665 1.9600 BFGS: 158 16:56:57 -702.460430 1.9538 BFGS: 159 16:56:58 -702.599725 1.9478 BFGS: 160 16:56:58 -702.738549 1.9419 BFGS: 161 16:56:58 -702.876902 1.9361 BFGS: 162 16:56:59 -703.014783 1.9304 BFGS: 163 16:57:00 -703.152193 1.9248 BFGS: 164 16:57:00 -703.289132 1.9193 BFGS: 165 16:57:01 -703.425599 1.9138 BFGS: 166 16:57:01 -703.561594 1.9085 BFGS: 167 16:57:01 -703.697119 1.9033 BFGS: 168 16:57:02 -703.832172 1.8982 BFGS: 169 16:57:03 -703.966755 1.8931 BFGS: 170 16:57:03 -704.100869 1.8881 BFGS: 171 16:57:04 -704.234513 1.8833 BFGS: 172 16:57:04 -704.367688 1.8785 BFGS: 173 16:57:04 -704.500394 1.8737 BFGS: 174 16:57:05 -704.632633 1.8691 BFGS: 175 16:57:05 -704.764406 1.8645 BFGS: 176 16:57:05 -704.895712 1.8600 BFGS: 177 16:57:06 -705.026552 1.8556 BFGS: 178 16:57:06 -705.156928 1.8513 BFGS: 179 16:57:06 -705.286840 1.8470 BFGS: 180 16:57:07 -705.416289 1.8428 BFGS: 181 16:57:07 -705.545274 1.8387 BFGS: 182 16:57:07 -705.673798 1.8346 BFGS: 183 16:57:07 -705.801860 1.8306 BFGS: 184 16:57:08 -705.929461 1.8266 BFGS: 185 16:57:08 -706.056601 1.8227 BFGS: 186 16:57:08 -706.183281 1.8189 BFGS: 187 16:57:08 -706.309501 1.8151 BFGS: 188 16:57:08 -706.435261 1.8114 BFGS: 189 16:57:08 -706.560560 1.8077 BFGS: 190 16:57:09 -706.685400 1.8041 BFGS: 191 16:57:09 -706.809779 1.8005 BFGS: 192 16:57:09 -706.933697 1.7969 BFGS: 193 16:57:09 -707.057154 1.7934 BFGS: 194 16:57:10 -707.180147 1.7900 BFGS: 195 16:57:10 -707.302678 1.7866 BFGS: 196 16:57:10 -707.424743 1.7832 BFGS: 197 16:57:10 -707.546342 1.7799 BFGS: 198 16:57:11 -707.667472 1.7766 BFGS: 199 16:57:12 -707.788132 1.7733 BFGS: 200 16:57:12 -707.908320 1.7701 BFGS: 201 16:57:12 -708.028032 1.7669 BFGS: 202 16:57:13 -708.147265 1.7637 BFGS: 203 16:57:13 -708.266017 1.7606 BFGS: 204 16:57:13 -708.384524 1.7574 BFGS: 205 16:57:14 -708.516322 1.7664 BFGS: 206 16:57:14 -708.825050 1.8546 BFGS: 207 16:57:15 -709.025336 2.0125 BFGS: 208 16:57:15 -709.176782 2.0315 BFGS: 209 16:57:15 -709.317901 2.0352 BFGS: 210 16:57:16 -709.451312 2.0304 BFGS: 211 16:57:17 -709.579838 2.0223 BFGS: 212 16:57:17 -709.704700 2.0113 BFGS: 213 16:57:17 -709.827177 1.9981 BFGS: 214 16:57:18 -709.948023 1.9830 BFGS: 215 16:57:18 -710.067777 1.9664 BFGS: 216 16:57:18 -710.186726 1.9486 BFGS: 217 16:57:19 -710.305032 1.9299 BFGS: 218 16:57:19 -710.422766 1.9105 BFGS: 219 16:57:19 -710.539958 1.8906 BFGS: 220 16:57:20 -710.656622 1.8703 BFGS: 221 16:57:20 -710.772769 1.8497 BFGS: 222 16:57:20 -710.888415 1.8289 BFGS: 223 16:57:21 -711.003587 1.8079 BFGS: 224 16:57:21 -711.118325 1.7866 BFGS: 225 16:57:22 -711.232683 1.7652 BFGS: 226 16:57:22 -711.346731 1.7436 BFGS: 227 16:57:23 -711.460555 1.7217 BFGS: 228 16:57:23 -711.574263 1.6996 BFGS: 229 16:57:23 -711.687987 1.6773 BFGS: 230 16:57:24 -711.801889 1.6547 BFGS: 231 16:57:24 -711.916173 1.6319 BFGS: 232 16:57:25 -712.031097 1.6086 BFGS: 233 16:57:25 -712.146989 1.5849 BFGS: 234 16:57:25 -712.264274 1.5607 BFGS: 235 16:57:25 -712.383502 1.5358 BFGS: 236 16:57:26 -712.505398 1.5100 BFGS: 237 16:57:26 -712.630931 1.4830 BFGS: 238 16:57:27 -712.761428 1.4543 BFGS: 239 16:57:27 -712.898771 1.4235 BFGS: 240 16:57:27 -713.045717 1.3896 BFGS: 241 16:57:27 -713.206324 1.3515 BFGS: 242 16:57:28 -713.385820 1.3076 BFGS: 243 16:57:28 -713.586021 1.2571 BFGS: 244 16:57:28 -713.787298 1.2029 BFGS: 245 16:57:29 -713.954069 1.1540 BFGS: 246 16:57:29 -714.095564 1.1330 BFGS: 247 16:57:30 -714.247806 1.2346 BFGS: 248 16:57:30 -714.373842 1.3919 BFGS: 249 16:57:30 -714.536386 1.6138 BFGS: 250 16:57:30 -714.706872 1.8003 BFGS: 251 16:57:31 -714.876497 1.9865 BFGS: 252 16:57:31 -715.043377 2.1684 BFGS: 253 16:57:31 -715.207456 2.3429 BFGS: 254 16:57:31 -715.369139 2.5089 BFGS: 255 16:57:32 -715.529026 2.6661 BFGS: 256 16:57:32 -715.687805 2.8148 BFGS: 257 16:57:32 -715.846191 2.9556 BFGS: 258 16:57:33 -716.000948 3.0855 BFGS: 259 16:57:33 -716.152014 3.2049 BFGS: 260 16:57:34 -716.299417 3.3139 BFGS: 261 16:57:34 -716.443227 3.4131 BFGS: 262 16:57:35 -716.583570 3.5026 BFGS: 263 16:57:35 -716.720629 3.5828 BFGS: 264 16:57:35 -716.854650 3.6538 BFGS: 265 16:57:36 -716.985933 3.7161 BFGS: 266 16:57:36 -717.114820 3.7696 BFGS: 267 16:57:36 -717.241673 3.8147 BFGS: 268 16:57:37 -717.366861 3.8514 BFGS: 269 16:57:37 -717.490733 3.8799 BFGS: 270 16:57:37 -717.613613 3.9004 BFGS: 271 16:57:38 -717.735786 3.9130 BFGS: 272 16:57:38 -717.857488 3.9179 BFGS: 273 16:57:38 -717.978910 3.9155 BFGS: 274 16:57:38 -718.100199 3.9059 BFGS: 275 16:57:39 -718.221464 3.8895 BFGS: 276 16:57:39 -718.342775 3.8665 BFGS: 277 16:57:39 -718.464169 3.8373 BFGS: 278 16:57:39 -718.585654 3.8022 BFGS: 279 16:57:40 -718.707214 3.7615 BFGS: 280 16:57:40 -718.828805 3.7155 BFGS: 281 16:57:40 -718.950366 3.6647 BFGS: 282 16:57:40 -719.071815 3.6093 BFGS: 283 16:57:41 -719.193053 3.5496 BFGS: 284 16:57:41 -719.313965 3.4862 BFGS: 285 16:57:42 -719.434423 3.4194 BFGS: 286 16:57:42 -719.554283 3.3495 BFGS: 287 16:57:42 -719.673391 3.2772 BFGS: 288 16:57:43 -719.791586 3.2027 BFGS: 289 16:57:43 -719.908704 3.1267 BFGS: 290 16:57:43 -720.024595 3.0497 BFGS: 291 16:57:43 -720.139149 2.9724 BFGS: 292 16:57:44 -720.252352 2.8955 BFGS: 293 16:57:44 -720.364422 2.8195 BFGS: 294 16:57:44 -720.476809 2.7427 BFGS: 295 16:57:44 -720.591390 2.6645 BFGS: 296 16:57:44 -720.708726 2.5854 BFGS: 297 16:57:45 -720.829118 2.5060 BFGS: 298 16:57:45 -720.952510 2.4269 BFGS: 299 16:57:45 -721.078537 2.3487 BFGS: 300 16:57:45 -721.206549 2.2717 BFGS: 301 16:57:46 -721.335644 2.2857 BFGS: 302 16:57:46 -721.464704 2.3390 BFGS: 303 16:57:46 -721.592620 2.3886 BFGS: 304 16:57:46 -721.720147 2.4285 BFGS: 305 16:57:46 -721.846418 2.4584 BFGS: 306 16:57:47 -721.971685 2.4760 BFGS: 307 16:57:47 -722.095438 2.4819 BFGS: 308 16:57:47 -722.217757 2.4763 BFGS: 309 16:57:47 -722.338354 2.4611 BFGS: 310 16:57:48 -722.457267 2.4378 BFGS: 311 16:57:48 -722.574353 2.4090 BFGS: 312 16:57:48 -722.689657 2.3770 BFGS: 313 16:57:49 -722.803133 2.3441 BFGS: 314 16:57:49 -722.914818 2.3110 BFGS: 315 16:57:49 -723.024695 2.2779 BFGS: 316 16:57:49 -723.132788 2.2447 BFGS: 317 16:57:50 -723.239089 2.2116 BFGS: 318 16:57:50 -723.343617 2.1787 BFGS: 319 16:57:50 -723.446371 2.1459 BFGS: 320 16:57:51 -723.547369 2.1134 BFGS: 321 16:57:51 -723.646619 2.0812 BFGS: 322 16:57:51 -723.744139 2.0494 BFGS: 323 16:57:52 -723.839943 2.0181 BFGS: 324 16:57:52 -723.934053 1.9874 BFGS: 325 16:57:52 -724.026487 1.9572 BFGS: 326 16:57:53 -724.117269 1.9276 BFGS: 327 16:57:53 -724.206423 1.8987 BFGS: 328 16:57:53 -724.293974 1.8705 BFGS: 329 16:57:54 -724.379949 1.8431 BFGS: 330 16:57:54 -724.464376 1.8165 BFGS: 331 16:57:54 -724.547282 1.7906 BFGS: 332 16:57:54 -724.628699 1.7656 BFGS: 333 16:57:55 -724.708656 1.7414 BFGS: 334 16:57:55 -724.787184 1.7182 BFGS: 335 16:57:55 -724.864317 1.6957 BFGS: 336 16:57:55 -724.940085 1.6742 BFGS: 337 16:57:56 -725.014524 1.6536 BFGS: 338 16:57:56 -725.087666 1.6338 BFGS: 339 16:57:56 -725.159546 1.6149 BFGS: 340 16:57:57 -725.230198 1.5969 BFGS: 341 16:57:57 -725.299657 1.5797 BFGS: 342 16:57:57 -725.367959 1.5634 BFGS: 343 16:57:57 -725.435138 1.5479 BFGS: 344 16:57:58 -725.501228 1.5332 BFGS: 345 16:57:58 -725.566263 1.5193 BFGS: 346 16:57:58 -725.630276 1.5061 BFGS: 347 16:57:58 -725.693299 1.4936 BFGS: 348 16:57:59 -725.755360 1.4818 BFGS: 349 16:57:59 -725.816489 1.4706 BFGS: 350 16:57:59 -725.876713 1.4600 BFGS: 351 16:58:00 -725.936054 1.4501 BFGS: 352 16:58:00 -725.994540 1.4407 BFGS: 353 16:58:01 -726.052197 1.4320 BFGS: 354 16:58:01 -726.109057 1.4239 BFGS: 355 16:58:02 -726.165151 1.4164 BFGS: 356 16:58:02 -726.220514 1.4096 BFGS: 357 16:58:03 -726.275184 1.4035 BFGS: 358 16:58:03 -726.329199 1.3980 BFGS: 359 16:58:03 -726.382598 1.3932 BFGS: 360 16:58:03 -726.435419 1.3891 BFGS: 361 16:58:04 -726.487694 1.3858 BFGS: 362 16:58:04 -726.539441 1.3832 BFGS: 363 16:58:05 -726.590642 1.3814 BFGS: 364 16:58:05 -726.641126 1.4410 BFGS: 365 16:58:05 -726.686943 1.5610 BFGS: 366 16:58:06 -726.742449 1.6769 BFGS: 367 16:58:06 -726.798135 1.7929 BFGS: 368 16:58:07 -726.854828 1.8111 BFGS: 369 16:58:07 -726.920129 1.8448 BFGS: 370 16:58:07 -726.985091 1.8780 BFGS: 371 16:58:07 -727.052684 1.9132 BFGS: 372 16:58:08 -727.122461 1.9517 BFGS: 373 16:58:08 -727.181689 1.9741 BFGS: 374 16:58:08 -727.289841 2.0379 BFGS: 375 16:58:08 -727.368689 2.0490 BFGS: 376 16:58:09 -727.453739 2.0621 BFGS: 377 16:58:09 -727.542088 2.0739 BFGS: 378 16:58:09 -727.630829 2.0853 BFGS: 379 16:58:09 -727.718389 2.0962 BFGS: 380 16:58:10 -727.797026 2.1053 BFGS: 381 16:58:10 -727.865886 2.1131 BFGS: 382 16:58:10 -727.928948 2.1194 BFGS: 383 16:58:10 -727.988626 2.1253 BFGS: 384 16:58:11 -728.046975 2.1308 BFGS: 385 16:58:11 -728.104568 2.1366 BFGS: 386 16:58:11 -728.162129 2.1425 BFGS: 387 16:58:11 -728.219735 2.1490 BFGS: 388 16:58:12 -728.277776 2.1558 BFGS: 389 16:58:12 -728.336277 2.1633 BFGS: 390 16:58:13 -728.395548 2.1712 BFGS: 391 16:58:13 -728.455641 2.1798 BFGS: 392 16:58:13 -728.516857 2.1889 BFGS: 393 16:58:14 -728.579290 2.1987 BFGS: 394 16:58:14 -728.643257 2.2091 BFGS: 395 16:58:14 -728.708892 2.2203 BFGS: 396 16:58:14 -728.776543 2.2321 BFGS: 397 16:58:15 -728.846377 2.2446 BFGS: 398 16:58:15 -728.918774 2.2577 BFGS: 399 16:58:15 -728.993915 2.2716 BFGS: 400 16:58:16 -729.072200 2.2861 BFGS: 401 16:58:16 -729.153777 2.3016 BFGS: 402 16:58:16 -729.239019 2.3177 BFGS: 403 16:58:16 -729.327928 2.3351 BFGS: 404 16:58:17 -729.420710 2.3537 BFGS: 405 16:58:17 -729.516959 2.3743 BFGS: 406 16:58:17 -729.616487 2.3970 BFGS: 407 16:58:17 -729.718178 2.4233 BFGS: 408 16:58:18 -729.821431 2.4524 BFGS: 409 16:58:18 -729.924425 2.4860 BFGS: 410 16:58:19 -730.026744 2.5213 BFGS: 411 16:58:19 -730.126263 2.5606 BFGS: 412 16:58:20 -730.223715 2.5981 BFGS: 413 16:58:20 -730.316401 2.6404 BFGS: 414 16:58:20 -730.406954 2.6749 BFGS: 415 16:58:21 -730.490835 2.7189 BFGS: 416 16:58:21 -730.573769 2.7443 BFGS: 417 16:58:21 -730.648199 2.7879 BFGS: 418 16:58:22 -730.722704 2.8034 BFGS: 419 16:58:22 -730.789247 2.8373 BFGS: 420 16:58:22 -730.855059 2.8468 BFGS: 421 16:58:23 -730.915495 2.8636 BFGS: 422 16:58:23 -730.974763 2.8628 BFGS: 423 16:58:23 -731.030720 2.8612 BFGS: 424 16:58:24 -731.086080 2.8446 BFGS: 425 16:58:24 -731.139628 2.8227 BFGS: 426 16:58:25 -731.193718 2.7854 BFGS: 427 16:58:25 -731.247240 2.7406 BFGS: 428 16:58:25 -731.302747 2.6774 BFGS: 429 16:58:25 -731.358720 2.6058 BFGS: 430 16:58:26 -731.418216 2.5113 BFGS: 431 16:58:26 -731.478899 2.4088 BFGS: 432 16:58:26 -731.544379 2.2785 BFGS: 433 16:58:26 -731.611385 2.1415 BFGS: 434 16:58:27 -731.673276 1.9991 BFGS: 435 16:58:27 -731.732656 1.8638 BFGS: 436 16:58:28 -731.787787 1.7281 BFGS: 437 16:58:28 -731.841417 1.6001 BFGS: 438 16:58:29 -731.892310 1.4730 BFGS: 439 16:58:29 -731.942208 1.3537 BFGS: 440 16:58:29 -731.990226 1.2362 BFGS: 441 16:58:30 -732.037476 1.1630 BFGS: 442 16:58:30 -732.083299 1.1208 BFGS: 443 16:58:30 -732.128420 1.0773 BFGS: 444 16:58:30 -732.172317 1.0345 BFGS: 445 16:58:31 -732.215471 0.9907 BFGS: 446 16:58:31 -732.257450 0.9476 BFGS: 447 16:58:31 -732.298576 0.9038 BFGS: 448 16:58:32 -732.338483 0.8605 BFGS: 449 16:58:32 -732.377388 0.8166 BFGS: 450 16:58:32 -732.414977 0.7732 BFGS: 451 16:58:33 -732.451405 0.7293 BFGS: 452 16:58:33 -732.486409 0.6858 BFGS: 453 16:58:33 -732.520116 0.6418 BFGS: 454 16:58:33 -732.552319 0.5982 BFGS: 455 16:58:34 -732.583155 0.5542 BFGS: 456 16:58:34 -732.612492 0.5104 BFGS: 457 16:58:34 -732.640520 0.4977 BFGS: 458 16:58:34 -732.667227 0.4862 BFGS: 459 16:58:35 -732.692935 0.4742 BFGS: 460 16:58:35 -732.717860 0.4948 BFGS: 461 16:58:35 -732.742124 0.5295 BFGS: 462 16:58:36 -732.763990 0.5601 BFGS: 463 16:58:36 -732.785010 0.5873 BFGS: 464 16:58:36 -732.806608 0.6049 BFGS: 465 16:58:36 -732.830526 0.6396 BFGS: 466 16:58:37 -732.860102 0.7605 BFGS: 467 16:58:37 -732.899687 0.9247 BFGS: 468 16:58:37 -732.938709 1.0491 BFGS: 469 16:58:37 -732.967506 1.1100 BFGS: 470 16:58:38 -732.989980 1.1187 BFGS: 471 16:58:38 -733.010269 1.1089 BFGS: 472 16:58:38 -733.029557 1.0908 BFGS: 473 16:58:39 -733.048157 1.0671 BFGS: 474 16:58:39 -733.066196 1.0391 BFGS: 475 16:58:39 -733.083730 1.0074 BFGS: 476 16:58:39 -733.100785 0.9726 BFGS: 477 16:58:40 -733.117386 0.9351 BFGS: 478 16:58:40 -733.133566 0.8955 BFGS: 479 16:58:40 -733.149369 0.8541 BFGS: 480 16:58:40 -733.164844 0.8113 BFGS: 481 16:58:40 -733.180044 0.7673 BFGS: 482 16:58:40 -733.195015 0.7226 BFGS: 483 16:58:41 -733.209800 0.6772 BFGS: 484 16:58:41 -733.224432 0.6315 BFGS: 485 16:58:41 -733.238940 0.5855 BFGS: 486 16:58:42 -733.253346 0.5396 BFGS: 487 16:58:42 -733.267666 0.4939 BFGS: 488 16:58:42 -733.281906 0.4487 BFGS: 489 16:58:42 -733.296064 0.4114 BFGS: 490 16:58:43 -733.310129 0.4043 BFGS: 491 16:58:43 -733.323681 0.3952 BFGS: 492 16:58:43 -733.336280 0.3846 BFGS: 493 16:58:44 -733.348132 0.3726 BFGS: 494 16:58:44 -733.359392 0.3627 BFGS: 495 16:58:44 -733.370187 0.3842 BFGS: 496 16:58:44 -733.380630 0.4071 BFGS: 497 16:58:45 -733.390828 0.4308 BFGS: 498 16:58:45 -733.400887 0.4542 BFGS: 499 16:58:46 -733.410913 0.4767 BFGS: 500 16:58:46 -733.421013 0.4977 BFGS: 501 16:58:46 -733.431293 0.5164 BFGS: 502 16:58:46 -733.441856 0.5326 BFGS: 503 16:58:47 -733.452795 0.5456 BFGS: 504 16:58:47 -733.464197 0.5551 BFGS: 505 16:58:47 -733.476139 0.5609 BFGS: 506 16:58:48 -733.488697 0.5625 BFGS: 507 16:58:48 -733.501948 0.5596 BFGS: 508 16:58:48 -733.515989 0.5517 BFGS: 509 16:58:48 -733.530950 0.5385 BFGS: 510 16:58:49 -733.547032 0.5192 BFGS: 511 16:58:49 -733.564561 0.5110 BFGS: 512 16:58:49 -733.583988 0.5361 BFGS: 513 16:58:49 -733.604532 0.5606 BFGS: 514 16:58:50 -733.626862 0.5834 BFGS: 515 16:58:50 -733.652319 0.6019 BFGS: 516 16:58:50 -733.672959 0.6022 BFGS: 517 16:58:51 -733.690278 0.5881 BFGS: 518 16:58:51 -733.701180 0.5718 BFGS: 519 16:58:51 -733.710348 0.5552 BFGS: 520 16:58:52 -733.718829 0.5388 BFGS: 521 16:58:52 -733.727031 0.5230 BFGS: 522 16:58:52 -733.735170 0.5082 BFGS: 523 16:58:52 -733.743424 0.4945 BFGS: 524 16:58:52 -733.751967 0.4822 BFGS: 525 16:58:53 -733.761011 0.4714 BFGS: 526 16:58:53 -733.770832 0.4625 BFGS: 527 16:58:53 -733.781824 0.4623 BFGS: 528 16:58:53 -733.794570 0.4914 BFGS: 529 16:58:53 -733.810020 0.5266 BFGS: 530 16:58:53 -733.829886 0.5730 BFGS: 531 16:58:54 -733.853801 0.6283 BFGS: 532 16:58:54 -733.879746 0.6769 BFGS: 533 16:58:54 -733.905876 0.6770 BFGS: 534 16:58:54 -733.927752 0.6380 BFGS: 535 16:58:54 -733.948002 0.6067 BFGS: 536 16:58:55 -733.966871 0.5746 BFGS: 537 16:58:55 -733.984260 0.5422 BFGS: 538 16:58:55 -733.998983 0.5001 BFGS: 539 16:58:55 -734.011303 0.4533 BFGS: 540 16:58:55 -734.021297 0.3886 BFGS: 541 16:58:55 -734.029525 0.3790 BFGS: 542 16:58:56 -734.037819 0.3540 BFGS: 543 16:58:56 -734.045991 0.3071 BFGS: 544 16:58:56 -734.051297 0.2604 BFGS: 545 16:58:56 -734.054494 0.2227 BFGS: 546 16:58:57 -734.055638 0.2144 BFGS: 547 16:58:57 -734.056856 0.2108 BFGS: 548 16:58:58 -734.059142 0.1996 BFGS: 549 16:58:58 -734.060331 0.1918 BFGS: 550 16:58:58 -734.061484 0.1892 BFGS: 551 16:58:58 -734.062218 0.1920 BFGS: 552 16:58:59 -734.062952 0.1849 BFGS: 553 16:58:59 -734.063360 0.1848 BFGS: 554 16:59:00 -734.063557 0.1892 BFGS: 555 16:59:00 -734.063676 0.1923 BFGS: 556 16:59:00 -734.063834 0.1962 BFGS: 557 16:59:01 -734.064001 0.1985 BFGS: 558 16:59:01 -734.064197 0.1983 BFGS: 559 16:59:01 -734.064365 0.1949 BFGS: 560 16:59:02 -734.064522 0.1890 BFGS: 561 16:59:02 -734.064639 0.1837 BFGS: 562 16:59:02 -734.064708 0.1813 BFGS: 563 16:59:02 -734.064744 0.1820 BFGS: 564 16:59:03 -734.064771 0.1839 BFGS: 565 16:59:03 -734.064796 0.1864 BFGS: 566 16:59:03 -734.064823 0.1891 BFGS: 567 16:59:03 -734.064848 0.1907 BFGS: 568 16:59:03 -734.064869 0.1906 BFGS: 569 16:59:04 -734.064883 0.1894 BFGS: 570 16:59:04 -734.064895 0.1877 BFGS: 571 16:59:04 -734.064905 0.1863 BFGS: 572 16:59:05 -734.064913 0.1854 BFGS: 573 16:59:05 -734.064920 0.1851 BFGS: 574 16:59:05 -734.064926 0.1850 BFGS: 575 16:59:05 -734.064932 0.1851 BFGS: 576 16:59:05 -734.064937 0.1849 BFGS: 577 16:59:05 -734.064941 0.1846 BFGS: 578 16:59:06 -734.064943 0.1842 BFGS: 579 16:59:06 -734.064945 0.1839 BFGS: 580 16:59:06 -734.064946 0.1838 BFGS: 581 16:59:06 -734.064946 0.1839 BFGS: 582 16:59:07 -734.064947 0.1842 BFGS: 583 16:59:07 -734.064947 0.1844 BFGS: 584 16:59:07 -734.064948 0.1848 BFGS: 585 16:59:08 -734.064948 0.1850 BFGS: 586 16:59:08 -734.064948 0.1853 BFGS: 587 16:59:08 -734.064948 0.1855 BFGS: 588 16:59:08 -734.064949 0.1857 BFGS: 589 16:59:09 -734.064949 0.1857 BFGS: 590 16:59:09 -734.064949 0.1855 BFGS: 591 16:59:09 -734.064949 0.1854 BFGS: 592 16:59:09 -734.064949 0.1854 BFGS: 593 16:59:10 -734.064949 0.1854 BFGS: 594 16:59:10 -734.064949 0.1854 BFGS: 595 16:59:10 -734.064949 0.1854 BFGS: 596 16:59:11 -734.064949 0.1855 BFGS: 597 16:59:11 -734.064949 0.1856 BFGS: 598 16:59:11 -734.064949 0.1857 BFGS: 599 16:59:11 -734.064949 0.1857 BFGS: 600 16:59:12 -734.064949 0.1857 BFGS: 601 16:59:12 -734.064949 0.1857 BFGS: 602 16:59:12 -734.064949 0.1857 BFGS: 603 16:59:13 -734.064949 0.1857 BFGS: 604 16:59:13 -734.064949 0.1857 BFGS: 605 16:59:14 -734.064949 0.1857 BFGS: 606 16:59:14 -734.064949 0.1857 BFGS: 607 16:59:14 -734.064949 0.1857 BFGS: 608 16:59:14 -734.064949 0.1857 BFGS: 609 16:59:14 -734.064949 0.1857 BFGS: 610 16:59:15 -734.064949 0.1857 BFGS: 611 16:59:15 -734.064949 0.1857 BFGS: 612 16:59:15 -734.064949 0.1857 BFGS: 613 16:59:16 -734.064949 0.1857 BFGS: 614 16:59:16 -734.064949 0.1857 BFGS: 615 16:59:16 -734.064949 0.1857 BFGS: 616 16:59:17 -734.064949 0.1856 BFGS: 617 16:59:17 -734.064949 0.1856 BFGS: 618 16:59:17 -734.064950 0.1856 BFGS: 619 16:59:18 -734.064950 0.1855 BFGS: 620 16:59:18 -734.064950 0.1854 BFGS: 621 16:59:18 -734.064952 0.1853 BFGS: 622 16:59:19 -734.064956 0.1850 BFGS: 623 16:59:19 -734.064967 0.1846 BFGS: 624 16:59:19 -734.064996 0.1838 BFGS: 625 16:59:20 -734.065071 0.1826 BFGS: 626 16:59:20 -734.065266 0.1807 BFGS: 627 16:59:20 -734.065771 0.1773 BFGS: 628 16:59:21 -734.067049 0.1718 BFGS: 629 16:59:21 -734.070105 0.1696 BFGS: 630 16:59:21 -734.076453 0.2127 BFGS: 631 16:59:22 -734.086064 0.2246 BFGS: 632 16:59:22 -734.094101 0.1450 BFGS: 633 16:59:22 -734.096862 0.0630 BFGS: 634 16:59:22 -734.097203 0.0720 BFGS: 635 16:59:23 -734.097258 0.0730 BFGS: 636 16:59:23 -734.097291 0.0772 BFGS: 637 16:59:23 -734.097297 0.0786 BFGS: 638 16:59:24 -734.097330 0.0850 BFGS: 639 16:59:24 -734.097381 0.0910 BFGS: 640 16:59:24 -734.097536 0.1012 BFGS: 641 16:59:25 -734.097873 0.1114 BFGS: 642 16:59:25 -734.098567 0.1144 BFGS: 643 16:59:25 -734.099538 0.0928 BFGS: 644 16:59:26 -734.100268 0.0468 BFGS: 645 16:59:26 -734.100483 0.0381 BFGS: 646 16:59:26 -734.100508 0.0386 BFGS: 647 16:59:27 -734.100513 0.0386 BFGS: 648 16:59:27 -734.100516 0.0385 BFGS: 649 16:59:28 -734.100517 0.0385 BFGS: 650 16:59:28 -734.100524 0.0380 BFGS: 651 16:59:29 -734.100534 0.0375 BFGS: 652 16:59:29 -734.100565 0.0370 BFGS: 653 16:59:29 -734.100638 0.0401 BFGS: 654 16:59:29 -734.100830 0.0548 BFGS: 655 16:59:30 -734.101291 0.0762 BFGS: 656 16:59:30 -734.102298 0.1003 BFGS: 657 16:59:30 -734.103989 0.1081 BFGS: 658 16:59:30 -734.105653 0.0768 BFGS: 659 16:59:31 -734.106438 0.0253 BFGS: 660 16:59:31 -734.106550 0.0028 BFGS: 661 16:59:32 -734.106555 0.0002 BFGS: 662 16:59:32 -734.106556 0.0000 BFGS: 663 16:59:32 -734.106556 0.0000 BFGS: 664 16:59:32 -734.106556 0.0000 BFGS: 665 16:59:33 -734.106556 0.0000 BFGS: 666 16:59:33 -734.106556 0.0000 BFGS: 667 16:59:34 -734.106556 0.0000 BFGS: 668 16:59:34 -734.106556 0.0000 Minimization converged after 668 steps. Maximum force component: 8.600175016582058e-09 eV/Angstrom Maximum stress component: 1.100341368373907e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.99618353e-01 9.60147533e-02] [0.00000000e+00 4.00381647e-01 9.60147533e-02] [6.23937807e-35 5.99618353e-01 9.03985247e-01] [1.67559667e-33 4.00381647e-01 9.03985247e-01] [5.00000000e-01 9.96183525e-02 5.96014753e-01] [5.00000000e-01 9.00381647e-01 5.96014753e-01] [5.00000000e-01 9.96183525e-02 4.03985247e-01] [5.00000000e-01 9.00381647e-01 4.03985247e-01] [6.67429700e-01 8.98886531e-01 1.94349764e-16] [3.32570300e-01 1.01113469e-01 1.94349764e-16] [3.32570300e-01 8.98886531e-01 1.94349764e-16] [6.67429700e-01 1.01113469e-01 1.94349764e-16] [1.67429700e-01 3.98886531e-01 5.00000000e-01] [8.32570300e-01 6.01113469e-01 5.00000000e-01] [8.32570300e-01 3.98886531e-01 5.00000000e-01] [1.67429700e-01 6.01113469e-01 5.00000000e-01] [9.42880658e-01 0.00000000e+00 4.05312068e-01] [5.71193425e-02 0.00000000e+00 4.05312068e-01] [5.71193425e-02 0.00000000e+00 5.94687932e-01] [9.42880658e-01 0.00000000e+00 5.94687932e-01] [4.42880658e-01 5.00000000e-01 9.05312068e-01] [5.57119342e-01 5.00000000e-01 9.05312068e-01] [5.57119342e-01 5.00000000e-01 9.46879317e-02] [4.42880658e-01 5.00000000e-01 9.46879317e-02] [2.88269880e-01 3.97540463e-01 7.97550922e-01] [7.11730120e-01 6.02459537e-01 7.97550922e-01] [7.11730120e-01 3.97540463e-01 2.02449078e-01] [2.88269880e-01 6.02459537e-01 2.02449078e-01] [7.88269880e-01 8.97540463e-01 2.97550922e-01] [2.11730120e-01 1.02459537e-01 2.97550922e-01] [2.11730120e-01 8.97540463e-01 7.02449078e-01] [7.88269880e-01 1.02459537e-01 7.02449078e-01] [7.11730120e-01 6.02459537e-01 2.02449078e-01] [2.88269880e-01 3.97540463e-01 2.02449078e-01] [2.88269880e-01 6.02459537e-01 7.97550922e-01] [7.11730120e-01 3.97540463e-01 7.97550922e-01] [2.11730120e-01 1.02459537e-01 7.02449078e-01] [7.88269880e-01 8.97540463e-01 7.02449078e-01] [7.88269880e-01 1.02459537e-01 2.97550922e-01] [2.11730120e-01 8.97540463e-01 2.97550922e-01] [3.79812035e-01 3.36239843e-01 9.02540445e-01] [6.20187965e-01 6.63760157e-01 9.02540445e-01] [6.20187965e-01 3.36239843e-01 9.74595554e-02] [3.79812035e-01 6.63760157e-01 9.74595554e-02] [8.79812035e-01 8.36239843e-01 4.02540445e-01] [1.20187965e-01 1.63760157e-01 4.02540445e-01] [1.20187965e-01 8.36239843e-01 5.97459555e-01] [8.79812035e-01 1.63760157e-01 5.97459555e-01] [6.20187965e-01 6.63760157e-01 9.74595554e-02] [3.79812035e-01 3.36239843e-01 9.74595554e-02] [3.79812035e-01 6.63760157e-01 9.02540445e-01] [6.20187965e-01 3.36239843e-01 9.02540445e-01] [1.20187965e-01 1.63760157e-01 5.97459555e-01] [8.79812035e-01 8.36239843e-01 5.97459555e-01] [8.79812035e-01 1.63760157e-01 4.02540445e-01] [1.20187965e-01 8.36239843e-01 4.02540445e-01] [2.56408054e-01 3.08419347e-01 6.23490836e-01] [7.43591946e-01 6.91580653e-01 6.23490836e-01] [7.43591946e-01 3.08419347e-01 3.76509164e-01] [2.56408054e-01 6.91580653e-01 3.76509164e-01] [7.56408054e-01 8.08419347e-01 1.23490836e-01] [2.43591946e-01 1.91580653e-01 1.23490836e-01] [2.43591946e-01 8.08419347e-01 8.76509164e-01] [7.56408054e-01 1.91580653e-01 8.76509164e-01] [7.43591946e-01 6.91580653e-01 3.76509164e-01] [2.56408054e-01 3.08419347e-01 3.76509164e-01] [2.56408054e-01 6.91580653e-01 6.23490836e-01] [7.43591946e-01 3.08419347e-01 6.23490836e-01] [2.43591946e-01 1.91580653e-01 8.76509164e-01] [7.56408054e-01 8.08419347e-01 8.76509164e-01] [7.56408054e-01 1.91580653e-01 1.23490836e-01] [2.43591946e-01 8.08419347e-01 1.23490836e-01] [4.36893187e-01 1.57369777e-01 8.82092411e-01] [5.63106813e-01 8.42630223e-01 8.82092411e-01] [5.63106813e-01 1.57369777e-01 1.17907589e-01] [4.36893187e-01 8.42630223e-01 1.17907589e-01] [9.36893187e-01 6.57369777e-01 3.82092411e-01] [6.31068126e-02 3.42630223e-01 3.82092411e-01] [6.31068126e-02 6.57369777e-01 6.17907589e-01] [9.36893187e-01 3.42630223e-01 6.17907589e-01] [5.63106813e-01 8.42630223e-01 1.17907589e-01] [4.36893187e-01 1.57369777e-01 1.17907589e-01] [4.36893187e-01 8.42630223e-01 8.82092411e-01] [5.63106813e-01 1.57369777e-01 8.82092411e-01] [6.31068126e-02 3.42630223e-01 6.17907589e-01] [9.36893187e-01 6.57369777e-01 6.17907589e-01] [9.36893187e-01 3.42630223e-01 3.82092411e-01] [6.31068126e-02 6.57369777e-01 3.82092411e-01] [3.09405664e-01 1.05549542e-01 5.96276557e-01] [6.90594336e-01 8.94450458e-01 5.96276557e-01] [6.90594336e-01 1.05549542e-01 4.03723443e-01] [3.09405664e-01 8.94450458e-01 4.03723443e-01] [8.09405664e-01 6.05549542e-01 9.62765565e-02] [1.90594336e-01 3.94450458e-01 9.62765565e-02] [1.90594336e-01 6.05549542e-01 9.03723443e-01] [8.09405664e-01 3.94450458e-01 9.03723443e-01] [6.90594336e-01 8.94450458e-01 4.03723443e-01] [3.09405664e-01 1.05549542e-01 4.03723443e-01] [3.09405664e-01 8.94450458e-01 5.96276557e-01] [6.90594336e-01 1.05549542e-01 5.96276557e-01] [1.90594336e-01 3.94450458e-01 9.03723443e-01] [8.09405664e-01 6.05549542e-01 9.03723443e-01] [8.09405664e-01 3.94450458e-01 9.62765565e-02] [1.90594336e-01 6.05549542e-01 9.62765565e-02] [4.06273100e-01 9.85929876e-02 7.01266259e-01] [5.93726900e-01 9.01407012e-01 7.01266259e-01] [5.93726900e-01 9.85929876e-02 2.98733741e-01] [4.06273100e-01 9.01407012e-01 2.98733741e-01] [9.06273100e-01 5.98592988e-01 2.01266259e-01] [9.37269003e-02 4.01407012e-01 2.01266259e-01] [9.37269003e-02 5.98592988e-01 7.98733741e-01] [9.06273100e-01 4.01407012e-01 7.98733741e-01] [5.93726900e-01 9.01407012e-01 2.98733741e-01] [4.06273100e-01 9.85929876e-02 2.98733741e-01] [4.06273100e-01 9.01407012e-01 7.01266259e-01] [5.93726900e-01 9.85929876e-02 7.01266259e-01] [9.37269003e-02 4.01407012e-01 7.98733741e-01] [9.06273100e-01 5.98592988e-01 7.98733741e-01] [9.06273100e-01 4.01407012e-01 2.01266259e-01] [9.37269003e-02 5.98592988e-01 2.01266259e-01]] cellpar = Cell([[14.371316341594712, 0.0, 0.0], [0.0, 8.260612579301366, 6.730481269226266e-33], [0.0, 2.1046533001789073e-31, 8.618535889981766]]) forces = [[ 0.00000000e+00 2.87274080e-09 2.79504198e-09] [ 0.00000000e+00 -2.87274080e-09 2.79504198e-09] [ 0.00000000e+00 2.87274080e-09 -2.79504198e-09] [ 0.00000000e+00 -2.87274080e-09 -2.79504198e-09] [ 0.00000000e+00 2.87274080e-09 2.79504198e-09] [ 0.00000000e+00 -2.87274080e-09 2.79504198e-09] [ 0.00000000e+00 2.87274080e-09 -2.79504198e-09] [ 0.00000000e+00 -2.87274080e-09 -2.79504198e-09] [ 5.49996189e-10 -2.18926537e-09 -1.78374297e-42] [-5.49996189e-10 2.18926537e-09 1.78374297e-42] [-5.49996189e-10 -2.18926537e-09 -1.78374297e-42] [ 5.49996189e-10 2.18926537e-09 1.78374297e-42] [ 5.49996189e-10 -2.18926537e-09 -1.78374297e-42] [-5.49996189e-10 2.18926537e-09 1.78374297e-42] [-5.49996189e-10 -2.18926537e-09 -1.78374297e-42] [ 5.49996189e-10 2.18926537e-09 1.78374297e-42] [-8.60017502e-09 8.89144101e-41 3.64103691e-09] [ 8.60017502e-09 8.89144101e-41 3.64103691e-09] [ 8.60017502e-09 -8.89144101e-41 -3.64103691e-09] [-8.60017502e-09 -8.89144101e-41 -3.64103691e-09] [-8.60017502e-09 8.89144101e-41 3.64103691e-09] [ 8.60017502e-09 8.89144101e-41 3.64103691e-09] [ 8.60017502e-09 -8.89144101e-41 -3.64103691e-09] [-8.60017502e-09 -8.89144101e-41 -3.64103691e-09] [-1.60932953e-09 -1.17928424e-09 2.80760052e-09] [ 1.60932953e-09 1.17928424e-09 2.80760052e-09] [ 1.60932953e-09 -1.17928424e-09 -2.80760052e-09] [-1.60932953e-09 1.17928424e-09 -2.80760052e-09] [-1.60932953e-09 -1.17928424e-09 2.80760052e-09] [ 1.60932953e-09 1.17928424e-09 2.80760052e-09] [ 1.60932953e-09 -1.17928424e-09 -2.80760052e-09] [-1.60932953e-09 1.17928424e-09 -2.80760052e-09] [ 1.60932953e-09 1.17928424e-09 -2.80760052e-09] [-1.60932953e-09 -1.17928424e-09 -2.80760052e-09] [-1.60932953e-09 1.17928424e-09 2.80760052e-09] [ 1.60932953e-09 -1.17928424e-09 2.80760052e-09] [ 1.60932953e-09 1.17928424e-09 -2.80760052e-09] [-1.60932953e-09 -1.17928424e-09 -2.80760052e-09] [-1.60932953e-09 1.17928424e-09 2.80760052e-09] [ 1.60932953e-09 -1.17928424e-09 2.80760052e-09] [ 4.47553351e-10 -1.86877849e-09 -3.12240345e-10] [-4.47553351e-10 1.86877849e-09 -3.12240345e-10] [-4.47553351e-10 -1.86877849e-09 3.12240345e-10] [ 4.47553351e-10 1.86877849e-09 3.12240345e-10] [ 4.47553351e-10 -1.86877849e-09 -3.12240345e-10] [-4.47553351e-10 1.86877849e-09 -3.12240345e-10] [-4.47553351e-10 -1.86877849e-09 3.12240345e-10] [ 4.47553351e-10 1.86877849e-09 3.12240345e-10] [-4.47553351e-10 1.86877849e-09 3.12240345e-10] [ 4.47553351e-10 -1.86877849e-09 3.12240345e-10] [ 4.47553351e-10 1.86877849e-09 -3.12240345e-10] [-4.47553351e-10 -1.86877849e-09 -3.12240345e-10] [-4.47553351e-10 1.86877849e-09 3.12240345e-10] [ 4.47553351e-10 -1.86877849e-09 3.12240345e-10] [ 4.47553351e-10 1.86877849e-09 -3.12240345e-10] [-4.47553351e-10 -1.86877849e-09 -3.12240345e-10] [-1.31864430e-09 -4.46180906e-10 -8.90411158e-10] [ 1.31864430e-09 4.46180906e-10 -8.90411158e-10] [ 1.31864430e-09 -4.46180906e-10 8.90411158e-10] [-1.31864430e-09 4.46180906e-10 8.90411158e-10] [-1.31864430e-09 -4.46180906e-10 -8.90411158e-10] [ 1.31864430e-09 4.46180906e-10 -8.90411158e-10] [ 1.31864430e-09 -4.46180906e-10 8.90411158e-10] [-1.31864430e-09 4.46180906e-10 8.90411158e-10] [ 1.31864430e-09 4.46180906e-10 8.90411158e-10] [-1.31864430e-09 -4.46180906e-10 8.90411158e-10] [-1.31864430e-09 4.46180906e-10 -8.90411158e-10] [ 1.31864430e-09 -4.46180906e-10 -8.90411158e-10] [ 1.31864430e-09 4.46180906e-10 8.90411158e-10] [-1.31864430e-09 -4.46180906e-10 8.90411158e-10] [-1.31864430e-09 4.46180906e-10 -8.90411158e-10] [ 1.31864430e-09 -4.46180906e-10 -8.90411158e-10] [-1.50829324e-10 2.94779863e-09 -1.22420123e-09] [ 1.50829324e-10 -2.94779863e-09 -1.22420123e-09] [ 1.50829324e-10 2.94779863e-09 1.22420123e-09] [-1.50829324e-10 -2.94779863e-09 1.22420123e-09] [-1.50829324e-10 2.94779863e-09 -1.22420123e-09] [ 1.50829324e-10 -2.94779863e-09 -1.22420123e-09] [ 1.50829324e-10 2.94779863e-09 1.22420123e-09] [-1.50829324e-10 -2.94779863e-09 1.22420123e-09] [ 1.50829324e-10 -2.94779863e-09 1.22420123e-09] [-1.50829324e-10 2.94779863e-09 1.22420123e-09] [-1.50829324e-10 -2.94779863e-09 -1.22420123e-09] [ 1.50829324e-10 2.94779863e-09 -1.22420123e-09] [ 1.50829324e-10 -2.94779863e-09 1.22420123e-09] [-1.50829324e-10 2.94779863e-09 1.22420123e-09] [-1.50829324e-10 -2.94779863e-09 -1.22420123e-09] [ 1.50829324e-10 2.94779863e-09 -1.22420123e-09] [-2.55557285e-09 1.63406414e-09 1.42335009e-09] [ 2.55557285e-09 -1.63406414e-09 1.42335009e-09] [ 2.55557285e-09 1.63406414e-09 -1.42335009e-09] [-2.55557285e-09 -1.63406414e-09 -1.42335009e-09] [-2.55557285e-09 1.63406414e-09 1.42335009e-09] [ 2.55557285e-09 -1.63406414e-09 1.42335009e-09] [ 2.55557285e-09 1.63406414e-09 -1.42335009e-09] [-2.55557285e-09 -1.63406414e-09 -1.42335009e-09] [ 2.55557285e-09 -1.63406414e-09 -1.42335009e-09] [-2.55557285e-09 1.63406414e-09 -1.42335009e-09] [-2.55557285e-09 -1.63406414e-09 1.42335009e-09] [ 2.55557285e-09 1.63406414e-09 1.42335009e-09] [ 2.55557285e-09 -1.63406414e-09 -1.42335009e-09] [-2.55557285e-09 1.63406414e-09 -1.42335009e-09] [-2.55557285e-09 -1.63406414e-09 1.42335009e-09] [ 2.55557285e-09 1.63406414e-09 1.42335009e-09] [ 2.51254426e-09 3.64147467e-09 -1.13382059e-09] [-2.51254426e-09 -3.64147467e-09 -1.13382059e-09] [-2.51254426e-09 3.64147467e-09 1.13382059e-09] [ 2.51254426e-09 -3.64147467e-09 1.13382059e-09] [ 2.51254426e-09 3.64147467e-09 -1.13382059e-09] [-2.51254426e-09 -3.64147467e-09 -1.13382059e-09] [-2.51254426e-09 3.64147467e-09 1.13382059e-09] [ 2.51254426e-09 -3.64147467e-09 1.13382059e-09] [-2.51254426e-09 -3.64147467e-09 1.13382059e-09] [ 2.51254426e-09 3.64147467e-09 1.13382059e-09] [ 2.51254426e-09 -3.64147467e-09 -1.13382059e-09] [-2.51254426e-09 3.64147467e-09 -1.13382059e-09] [-2.51254426e-09 -3.64147467e-09 1.13382059e-09] [ 2.51254426e-09 3.64147467e-09 1.13382059e-09] [ 2.51254426e-09 -3.64147467e-09 -1.13382059e-09] [-2.51254426e-09 3.64147467e-09 -1.13382059e-09]] stress = [ 4.06801170e-11 -1.10034137e-10 2.90087214e-11 3.45815555e-42 0.00000000e+00 0.00000000e+00] energy per atom = -6.117554629274555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0