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 09:44:57 709.869851 136.835197 BFGS: 1 09:44:57 499.232550 63.181532 BFGS: 2 09:44:57 347.140973 52.427211 BFGS: 3 09:44:58 191.310499 33.675874 BFGS: 4 09:44:58 92.376588 54.854652 BFGS: 5 09:44:58 0.527673 35.275661 BFGS: 6 09:44:58 -81.941118 30.878335 BFGS: 7 09:44:58 -150.791493 32.127376 BFGS: 8 09:44:59 -214.022670 29.481115 BFGS: 9 09:44:59 -282.157155 28.964529 BFGS: 10 09:45:00 -340.608028 28.979374 BFGS: 11 09:45:00 -388.016163 21.841315 BFGS: 12 09:45:00 -431.730164 18.667710 BFGS: 13 09:45:01 -467.769582 17.837939 BFGS: 14 09:45:01 -501.875873 15.490210 BFGS: 15 09:45:02 -530.272510 15.090538 BFGS: 16 09:45:02 -560.310956 12.912672 BFGS: 17 09:45:03 -584.678231 11.385333 BFGS: 18 09:45:03 -603.429906 10.476417 BFGS: 19 09:45:04 -620.511562 9.247998 BFGS: 20 09:45:04 -633.852086 8.743246 BFGS: 21 09:45:04 -644.929614 7.385162 BFGS: 22 09:45:04 -653.577317 6.296333 BFGS: 23 09:45:05 -659.637167 5.639972 BFGS: 24 09:45:05 -663.878832 4.939704 BFGS: 25 09:45:05 -666.577730 4.051611 BFGS: 26 09:45:06 -668.065227 2.990785 BFGS: 27 09:45:06 -668.956778 2.396569 BFGS: 28 09:45:06 -669.771791 2.450177 BFGS: 29 09:45:07 -670.532120 2.482675 BFGS: 30 09:45:07 -671.241902 2.507373 BFGS: 31 09:45:07 -671.911178 2.527971 BFGS: 32 09:45:08 -672.548654 2.545361 BFGS: 33 09:45:08 -673.160256 2.559523 BFGS: 34 09:45:08 -673.749466 2.570033 BFGS: 35 09:45:08 -674.317519 2.576201 BFGS: 36 09:45:09 -674.863577 2.577404 BFGS: 37 09:45:09 -675.385372 2.573376 BFGS: 38 09:45:09 -675.880364 2.564332 BFGS: 39 09:45:10 -676.346796 2.550925 BFGS: 40 09:45:10 -676.784236 2.534106 BFGS: 41 09:45:10 -677.193576 2.514955 BFGS: 42 09:45:10 -677.576712 2.494539 BFGS: 43 09:45:11 -677.936140 2.473805 BFGS: 44 09:45:11 -678.274606 2.453501 BFGS: 45 09:45:11 -678.594849 2.434150 BFGS: 46 09:45:11 -678.899440 2.416060 BFGS: 47 09:45:11 -679.190692 2.399368 BFGS: 48 09:45:11 -679.470616 2.384085 BFGS: 49 09:45:12 -679.740919 2.370146 BFGS: 50 09:45:12 -680.003021 2.357442 BFGS: 51 09:45:12 -680.258085 2.345843 BFGS: 52 09:45:12 -680.507058 2.335215 BFGS: 53 09:45:12 -680.750706 2.325427 BFGS: 54 09:45:12 -680.989649 2.316359 BFGS: 55 09:45:13 -681.224388 2.307902 BFGS: 56 09:45:13 -681.455333 2.299961 BFGS: 57 09:45:13 -681.682821 2.292451 BFGS: 58 09:45:13 -681.907127 2.285300 BFGS: 59 09:45:13 -682.128483 2.278446 BFGS: 60 09:45:13 -682.347080 2.271835 BFGS: 61 09:45:14 -682.563081 2.265425 BFGS: 62 09:45:14 -682.776621 2.259178 BFGS: 63 09:45:14 -682.987817 2.253061 BFGS: 64 09:45:14 -683.196766 2.247051 BFGS: 65 09:45:14 -683.403554 2.241124 BFGS: 66 09:45:15 -683.608251 2.235264 BFGS: 67 09:45:15 -683.810920 2.229455 BFGS: 68 09:45:15 -684.011616 2.223686 BFGS: 69 09:45:15 -684.210386 2.217947 BFGS: 70 09:45:15 -684.407275 2.212228 BFGS: 71 09:45:16 -684.602340 2.205967 BFGS: 72 09:45:16 -684.798583 2.193211 BFGS: 73 09:45:16 -685.005832 2.178834 BFGS: 74 09:45:16 -685.270653 2.159889 BFGS: 75 09:45:16 -685.631296 2.137035 BFGS: 76 09:45:17 -685.877645 2.120287 BFGS: 77 09:45:17 -686.131848 2.107502 BFGS: 78 09:45:17 -686.411048 2.092353 BFGS: 79 09:45:17 -687.015274 2.541233 BFGS: 80 09:45:17 -687.338874 2.594830 BFGS: 81 09:45:17 -687.652368 2.636667 BFGS: 82 09:45:17 -687.948767 2.671786 BFGS: 83 09:45:17 -688.352675 2.712318 BFGS: 84 09:45:18 -688.741901 2.832911 BFGS: 85 09:45:18 -689.118647 2.917601 BFGS: 86 09:45:18 -689.479202 2.968119 BFGS: 87 09:45:18 -689.822725 2.990237 BFGS: 88 09:45:18 -690.149598 2.990024 BFGS: 89 09:45:18 -690.460771 2.972970 BFGS: 90 09:45:18 -690.757452 2.943696 BFGS: 91 09:45:18 -691.040943 2.905929 BFGS: 92 09:45:18 -691.312536 2.862572 BFGS: 93 09:45:19 -691.573458 2.815827 BFGS: 94 09:45:19 -691.824837 2.767323 BFGS: 95 09:45:19 -692.067691 2.718237 BFGS: 96 09:45:19 -692.302927 2.669392 BFGS: 97 09:45:19 -692.531341 2.621353 BFGS: 98 09:45:19 -692.753633 2.574488 BFGS: 99 09:45:19 -692.970413 2.529021 BFGS: 100 09:45:19 -693.182211 2.485079 BFGS: 101 09:45:19 -693.389489 2.442715 BFGS: 102 09:45:19 -693.592651 2.401934 BFGS: 103 09:45:20 -693.792048 2.362711 BFGS: 104 09:45:20 -693.987986 2.324997 BFGS: 105 09:45:20 -694.180735 2.298354 BFGS: 106 09:45:20 -694.370531 2.310950 BFGS: 107 09:45:20 -694.557583 2.320877 BFGS: 108 09:45:20 -694.742076 2.328389 BFGS: 109 09:45:20 -694.924174 2.333712 BFGS: 110 09:45:20 -695.104023 2.337055 BFGS: 111 09:45:20 -695.281754 2.338605 BFGS: 112 09:45:21 -695.457487 2.338536 BFGS: 113 09:45:21 -695.631328 2.337002 BFGS: 114 09:45:21 -695.803375 2.334148 BFGS: 115 09:45:21 -695.973717 2.330104 BFGS: 116 09:45:21 -696.142436 2.324991 BFGS: 117 09:45:21 -696.309611 2.318917 BFGS: 118 09:45:21 -696.475311 2.311984 BFGS: 119 09:45:21 -696.639606 2.304283 BFGS: 120 09:45:21 -696.802561 2.295899 BFGS: 121 09:45:21 -696.964236 2.286911 BFGS: 122 09:45:22 -697.124695 2.277391 BFGS: 123 09:45:22 -697.283997 2.267405 BFGS: 124 09:45:22 -697.442203 2.257016 BFGS: 125 09:45:22 -697.599374 2.246283 BFGS: 126 09:45:22 -697.755573 2.235262 BFGS: 127 09:45:22 -697.910864 2.224010 BFGS: 128 09:45:22 -698.065314 2.212582 BFGS: 129 09:45:22 -698.218993 2.201038 BFGS: 130 09:45:22 -698.371971 2.189444 BFGS: 131 09:45:22 -698.524319 2.177876 BFGS: 132 09:45:22 -698.676104 2.166423 BFGS: 133 09:45:22 -698.827388 2.155195 BFGS: 134 09:45:22 -698.978212 2.144288 BFGS: 135 09:45:23 -699.128575 2.133706 BFGS: 136 09:45:23 -699.278478 2.123452 BFGS: 137 09:45:23 -699.427923 2.113515 BFGS: 138 09:45:23 -699.576912 2.103883 BFGS: 139 09:45:23 -699.725445 2.094537 BFGS: 140 09:45:23 -699.873523 2.085459 BFGS: 141 09:45:24 -700.021146 2.076633 BFGS: 142 09:45:24 -700.168314 2.068042 BFGS: 143 09:45:24 -700.315026 2.059671 BFGS: 144 09:45:24 -700.461283 2.051506 BFGS: 145 09:45:24 -700.607083 2.043535 BFGS: 146 09:45:25 -700.752426 2.035747 BFGS: 147 09:45:25 -700.897309 2.028132 BFGS: 148 09:45:25 -701.041733 2.020682 BFGS: 149 09:45:25 -701.185696 2.013387 BFGS: 150 09:45:25 -701.329196 2.006242 BFGS: 151 09:45:25 -701.472233 1.999240 BFGS: 152 09:45:26 -701.614806 1.992376 BFGS: 153 09:45:26 -701.756912 1.985644 BFGS: 154 09:45:26 -701.898553 1.979039 BFGS: 155 09:45:26 -702.039725 1.972559 BFGS: 156 09:45:26 -702.180429 1.966198 BFGS: 157 09:45:26 -702.320665 1.959953 BFGS: 158 09:45:27 -702.460430 1.953822 BFGS: 159 09:45:27 -702.599725 1.947800 BFGS: 160 09:45:27 -702.738549 1.941887 BFGS: 161 09:45:27 -702.876902 1.936077 BFGS: 162 09:45:27 -703.014783 1.930370 BFGS: 163 09:45:28 -703.152193 1.924763 BFGS: 164 09:45:28 -703.289132 1.919254 BFGS: 165 09:45:28 -703.425599 1.913840 BFGS: 166 09:45:28 -703.561594 1.908520 BFGS: 167 09:45:29 -703.697119 1.903291 BFGS: 168 09:45:29 -703.832172 1.898152 BFGS: 169 09:45:29 -703.966755 1.893101 BFGS: 170 09:45:29 -704.100869 1.888135 BFGS: 171 09:45:30 -704.234513 1.883253 BFGS: 172 09:45:30 -704.367688 1.878453 BFGS: 173 09:45:30 -704.500394 1.873734 BFGS: 174 09:45:30 -704.632633 1.869092 BFGS: 175 09:45:31 -704.764406 1.864528 BFGS: 176 09:45:31 -704.895712 1.860039 BFGS: 177 09:45:31 -705.026552 1.855622 BFGS: 178 09:45:31 -705.156928 1.851277 BFGS: 179 09:45:32 -705.286840 1.847001 BFGS: 180 09:45:32 -705.416289 1.842794 BFGS: 181 09:45:32 -705.545274 1.838652 BFGS: 182 09:45:32 -705.673798 1.834575 BFGS: 183 09:45:33 -705.801860 1.830560 BFGS: 184 09:45:33 -705.929461 1.826605 BFGS: 185 09:45:33 -706.056601 1.822709 BFGS: 186 09:45:33 -706.183281 1.818871 BFGS: 187 09:45:34 -706.309501 1.815088 BFGS: 188 09:45:34 -706.435261 1.811358 BFGS: 189 09:45:34 -706.560560 1.807680 BFGS: 190 09:45:34 -706.685400 1.804051 BFGS: 191 09:45:34 -706.809779 1.800471 BFGS: 192 09:45:35 -706.933697 1.796936 BFGS: 193 09:45:35 -707.057154 1.793446 BFGS: 194 09:45:35 -707.180147 1.789998 BFGS: 195 09:45:35 -707.302678 1.786591 BFGS: 196 09:45:36 -707.424743 1.783223 BFGS: 197 09:45:36 -707.546342 1.779891 BFGS: 198 09:45:36 -707.667472 1.776594 BFGS: 199 09:45:37 -707.788132 1.773331 BFGS: 200 09:45:37 -707.908320 1.770098 BFGS: 201 09:45:37 -708.028032 1.766895 BFGS: 202 09:45:37 -708.147265 1.763718 BFGS: 203 09:45:38 -708.266017 1.760567 BFGS: 204 09:45:38 -708.384524 1.757436 BFGS: 205 09:45:38 -708.516322 1.766372 BFGS: 206 09:45:38 -708.825050 1.854554 BFGS: 207 09:45:39 -709.025336 2.012526 BFGS: 208 09:45:39 -709.176782 2.031454 BFGS: 209 09:45:39 -709.317901 2.035197 BFGS: 210 09:45:40 -709.451312 2.030387 BFGS: 211 09:45:40 -709.579838 2.022319 BFGS: 212 09:45:40 -709.704700 2.011275 BFGS: 213 09:45:40 -709.827177 1.998083 BFGS: 214 09:45:41 -709.948023 1.982985 BFGS: 215 09:45:41 -710.067777 1.966391 BFGS: 216 09:45:41 -710.186726 1.948598 BFGS: 217 09:45:41 -710.305032 1.929896 BFGS: 218 09:45:42 -710.422766 1.910507 BFGS: 219 09:45:42 -710.539958 1.890606 BFGS: 220 09:45:42 -710.656622 1.870318 BFGS: 221 09:45:42 -710.772769 1.849731 BFGS: 222 09:45:42 -710.888415 1.828899 BFGS: 223 09:45:43 -711.003587 1.807856 BFGS: 224 09:45:43 -711.118325 1.786618 BFGS: 225 09:45:43 -711.232683 1.765185 BFGS: 226 09:45:44 -711.346731 1.743554 BFGS: 227 09:45:44 -711.460555 1.721713 BFGS: 228 09:45:44 -711.574263 1.699646 BFGS: 229 09:45:44 -711.687987 1.677334 BFGS: 230 09:45:45 -711.801889 1.654748 BFGS: 231 09:45:45 -711.916173 1.631853 BFGS: 232 09:45:45 -712.031097 1.608598 BFGS: 233 09:45:45 -712.146989 1.584910 BFGS: 234 09:45:46 -712.264274 1.560686 BFGS: 235 09:45:46 -712.383502 1.535776 BFGS: 236 09:45:46 -712.505398 1.509967 BFGS: 237 09:45:47 -712.630931 1.482960 BFGS: 238 09:45:47 -712.761428 1.454334 BFGS: 239 09:45:47 -712.898771 1.423494 BFGS: 240 09:45:47 -713.045717 1.389600 BFGS: 241 09:45:48 -713.206324 1.351472 BFGS: 242 09:45:48 -713.385820 1.307615 BFGS: 243 09:45:48 -713.586021 1.257132 BFGS: 244 09:45:48 -713.787298 1.202934 BFGS: 245 09:45:49 -713.954069 1.154025 BFGS: 246 09:45:49 -714.095564 1.132961 BFGS: 247 09:45:49 -714.247806 1.234555 BFGS: 248 09:45:49 -714.373842 1.391875 BFGS: 249 09:45:50 -714.536386 1.613795 BFGS: 250 09:45:50 -714.706872 1.800279 BFGS: 251 09:45:50 -714.876497 1.986501 BFGS: 252 09:45:50 -715.043377 2.168372 BFGS: 253 09:45:51 -715.207456 2.342927 BFGS: 254 09:45:51 -715.369139 2.508903 BFGS: 255 09:45:51 -715.529026 2.666101 BFGS: 256 09:45:51 -715.687805 2.814832 BFGS: 257 09:45:51 -715.846191 2.955579 BFGS: 258 09:45:52 -716.000948 3.085513 BFGS: 259 09:45:52 -716.152014 3.204861 BFGS: 260 09:45:52 -716.299417 3.313942 BFGS: 261 09:45:52 -716.443227 3.413079 BFGS: 262 09:45:52 -716.583570 3.502588 BFGS: 263 09:45:53 -716.720629 3.582756 BFGS: 264 09:45:53 -716.854650 3.653843 BFGS: 265 09:45:53 -716.985933 3.716071 BFGS: 266 09:45:53 -717.114820 3.769632 BFGS: 267 09:45:54 -717.241673 3.814692 BFGS: 268 09:45:54 -717.366861 3.851403 BFGS: 269 09:45:54 -717.490733 3.879908 BFGS: 270 09:45:54 -717.613613 3.900360 BFGS: 271 09:45:55 -717.735786 3.912950 BFGS: 272 09:45:55 -717.857488 3.917901 BFGS: 273 09:45:55 -717.978910 3.915460 BFGS: 274 09:45:56 -718.100199 3.905893 BFGS: 275 09:45:56 -718.221464 3.889483 BFGS: 276 09:45:56 -718.342775 3.866525 BFGS: 277 09:45:56 -718.464169 3.837329 BFGS: 278 09:45:57 -718.585654 3.802214 BFGS: 279 09:45:57 -718.707214 3.761508 BFGS: 280 09:45:57 -718.828805 3.715548 BFGS: 281 09:45:58 -718.950366 3.664680 BFGS: 282 09:45:58 -719.071815 3.609258 BFGS: 283 09:45:58 -719.193053 3.549648 BFGS: 284 09:45:58 -719.313965 3.486227 BFGS: 285 09:45:59 -719.434423 3.419389 BFGS: 286 09:45:59 -719.554283 3.349549 BFGS: 287 09:45:59 -719.673391 3.277151 BFGS: 288 09:45:59 -719.791586 3.202676 BFGS: 289 09:46:00 -719.908704 3.126651 BFGS: 290 09:46:00 -720.024595 3.049667 BFGS: 291 09:46:00 -720.139149 2.972377 BFGS: 292 09:46:01 -720.252352 2.895470 BFGS: 293 09:46:01 -720.364422 2.819509 BFGS: 294 09:46:02 -720.476809 2.742686 BFGS: 295 09:46:02 -720.591390 2.664459 BFGS: 296 09:46:02 -720.708726 2.585394 BFGS: 297 09:46:03 -720.829118 2.506027 BFGS: 298 09:46:03 -720.952510 2.426950 BFGS: 299 09:46:03 -721.078537 2.348679 BFGS: 300 09:46:03 -721.206549 2.271690 BFGS: 301 09:46:04 -721.335644 2.285699 BFGS: 302 09:46:04 -721.464704 2.339039 BFGS: 303 09:46:04 -721.592620 2.388584 BFGS: 304 09:46:04 -721.720147 2.428534 BFGS: 305 09:46:05 -721.846418 2.458401 BFGS: 306 09:46:05 -721.971685 2.475955 BFGS: 307 09:46:05 -722.095438 2.481863 BFGS: 308 09:46:05 -722.217757 2.476286 BFGS: 309 09:46:06 -722.338354 2.461058 BFGS: 310 09:46:06 -722.457267 2.437809 BFGS: 311 09:46:06 -722.574353 2.409026 BFGS: 312 09:46:06 -722.689657 2.376990 BFGS: 313 09:46:06 -722.803133 2.344109 BFGS: 314 09:46:07 -722.914818 2.311039 BFGS: 315 09:46:07 -723.024695 2.277905 BFGS: 316 09:46:07 -723.132788 2.244736 BFGS: 317 09:46:07 -723.239089 2.211636 BFGS: 318 09:46:08 -723.343617 2.178654 BFGS: 319 09:46:08 -723.446371 2.145880 BFGS: 320 09:46:08 -723.547369 2.113370 BFGS: 321 09:46:08 -723.646619 2.081204 BFGS: 322 09:46:08 -723.744139 2.049440 BFGS: 323 09:46:09 -723.839943 2.018143 BFGS: 324 09:46:09 -723.934053 1.987370 BFGS: 325 09:46:09 -724.026487 1.957177 BFGS: 326 09:46:09 -724.117269 1.927610 BFGS: 327 09:46:09 -724.206423 1.898717 BFGS: 328 09:46:10 -724.293974 1.870537 BFGS: 329 09:46:10 -724.379949 1.843107 BFGS: 330 09:46:10 -724.464376 1.816458 BFGS: 331 09:46:10 -724.547282 1.790617 BFGS: 332 09:46:11 -724.628699 1.765608 BFGS: 333 09:46:11 -724.708656 1.741449 BFGS: 334 09:46:11 -724.787184 1.718156 BFGS: 335 09:46:11 -724.864317 1.695738 BFGS: 336 09:46:12 -724.940085 1.674202 BFGS: 337 09:46:12 -725.014524 1.653552 BFGS: 338 09:46:12 -725.087666 1.633785 BFGS: 339 09:46:12 -725.159546 1.614898 BFGS: 340 09:46:13 -725.230198 1.596880 BFGS: 341 09:46:13 -725.299657 1.579720 BFGS: 342 09:46:13 -725.367959 1.563401 BFGS: 343 09:46:13 -725.435138 1.547903 BFGS: 344 09:46:14 -725.501228 1.533203 BFGS: 345 09:46:14 -725.566263 1.519273 BFGS: 346 09:46:14 -725.630276 1.506084 BFGS: 347 09:46:14 -725.693299 1.493602 BFGS: 348 09:46:14 -725.755360 1.481792 BFGS: 349 09:46:15 -725.816489 1.470617 BFGS: 350 09:46:15 -725.876713 1.460042 BFGS: 351 09:46:15 -725.936054 1.450077 BFGS: 352 09:46:16 -725.994540 1.440726 BFGS: 353 09:46:16 -726.052197 1.431997 BFGS: 354 09:46:16 -726.109057 1.423898 BFGS: 355 09:46:16 -726.165151 1.416438 BFGS: 356 09:46:17 -726.220514 1.409626 BFGS: 357 09:46:17 -726.275184 1.403475 BFGS: 358 09:46:17 -726.329199 1.397998 BFGS: 359 09:46:18 -726.382598 1.393210 BFGS: 360 09:46:18 -726.435419 1.389131 BFGS: 361 09:46:18 -726.487694 1.385783 BFGS: 362 09:46:19 -726.539441 1.383199 BFGS: 363 09:46:19 -726.590642 1.381434 BFGS: 364 09:46:19 -726.641126 1.440953 BFGS: 365 09:46:20 -726.686943 1.561001 BFGS: 366 09:46:20 -726.742449 1.676892 BFGS: 367 09:46:20 -726.798135 1.792900 BFGS: 368 09:46:21 -726.854828 1.811094 BFGS: 369 09:46:21 -726.920129 1.844798 BFGS: 370 09:46:21 -726.985091 1.878014 BFGS: 371 09:46:21 -727.052684 1.913200 BFGS: 372 09:46:22 -727.122461 1.951716 BFGS: 373 09:46:22 -727.181689 1.974112 BFGS: 374 09:46:22 -727.289841 2.037904 BFGS: 375 09:46:23 -727.368689 2.048952 BFGS: 376 09:46:23 -727.453739 2.062075 BFGS: 377 09:46:23 -727.542088 2.073886 BFGS: 378 09:46:23 -727.630829 2.085317 BFGS: 379 09:46:24 -727.718389 2.096182 BFGS: 380 09:46:24 -727.797026 2.105335 BFGS: 381 09:46:24 -727.865886 2.113107 BFGS: 382 09:46:25 -727.928948 2.119407 BFGS: 383 09:46:25 -727.988626 2.125290 BFGS: 384 09:46:25 -728.046975 2.130815 BFGS: 385 09:46:25 -728.104568 2.136609 BFGS: 386 09:46:25 -728.162129 2.142548 BFGS: 387 09:46:25 -728.219735 2.149005 BFGS: 388 09:46:26 -728.277776 2.155820 BFGS: 389 09:46:26 -728.336277 2.163263 BFGS: 390 09:46:26 -728.395548 2.171170 BFGS: 391 09:46:26 -728.455641 2.179764 BFGS: 392 09:46:26 -728.516857 2.188882 BFGS: 393 09:46:27 -728.579290 2.198728 BFGS: 394 09:46:27 -728.643257 2.209137 BFGS: 395 09:46:27 -728.708892 2.220305 BFGS: 396 09:46:27 -728.776543 2.232053 BFGS: 397 09:46:27 -728.846377 2.244583 BFGS: 398 09:46:28 -728.918774 2.257694 BFGS: 399 09:46:28 -728.993915 2.271620 BFGS: 400 09:46:28 -729.072200 2.286146 BFGS: 401 09:46:28 -729.153777 2.301587 BFGS: 402 09:46:28 -729.239019 2.317749 BFGS: 403 09:46:29 -729.327928 2.335149 BFGS: 404 09:46:29 -729.420710 2.353689 BFGS: 405 09:46:29 -729.516959 2.374317 BFGS: 406 09:46:29 -729.616487 2.397020 BFGS: 407 09:46:30 -729.718178 2.423278 BFGS: 408 09:46:30 -729.821431 2.452429 BFGS: 409 09:46:30 -729.924425 2.486027 BFGS: 410 09:46:30 -730.026744 2.521268 BFGS: 411 09:46:31 -730.126263 2.560605 BFGS: 412 09:46:31 -730.223715 2.598096 BFGS: 413 09:46:31 -730.316401 2.640437 BFGS: 414 09:46:31 -730.406954 2.674949 BFGS: 415 09:46:31 -730.490835 2.718868 BFGS: 416 09:46:32 -730.573769 2.744298 BFGS: 417 09:46:32 -730.648199 2.787917 BFGS: 418 09:46:32 -730.722704 2.803397 BFGS: 419 09:46:32 -730.789247 2.837259 BFGS: 420 09:46:33 -730.855059 2.846769 BFGS: 421 09:46:33 -730.915495 2.863584 BFGS: 422 09:46:33 -730.974763 2.862846 BFGS: 423 09:46:33 -731.030720 2.861170 BFGS: 424 09:46:34 -731.086080 2.844582 BFGS: 425 09:46:34 -731.139628 2.822741 BFGS: 426 09:46:34 -731.193718 2.785399 BFGS: 427 09:46:34 -731.247240 2.740562 BFGS: 428 09:46:35 -731.302747 2.677379 BFGS: 429 09:46:35 -731.358720 2.605793 BFGS: 430 09:46:35 -731.418216 2.511320 BFGS: 431 09:46:36 -731.478899 2.408849 BFGS: 432 09:46:36 -731.544379 2.278546 BFGS: 433 09:46:36 -731.611385 2.141519 BFGS: 434 09:46:37 -731.673276 1.999141 BFGS: 435 09:46:37 -731.732656 1.863795 BFGS: 436 09:46:37 -731.787787 1.728137 BFGS: 437 09:46:37 -731.841417 1.600132 BFGS: 438 09:46:37 -731.892310 1.472991 BFGS: 439 09:46:37 -731.942208 1.353699 BFGS: 440 09:46:37 -731.990226 1.236244 BFGS: 441 09:46:38 -732.037476 1.163008 BFGS: 442 09:46:38 -732.083299 1.120777 BFGS: 443 09:46:38 -732.128420 1.077280 BFGS: 444 09:46:38 -732.172317 1.034491 BFGS: 445 09:46:38 -732.215471 0.990750 BFGS: 446 09:46:38 -732.257450 0.947632 BFGS: 447 09:46:39 -732.298576 0.903780 BFGS: 448 09:46:39 -732.338483 0.860479 BFGS: 449 09:46:39 -732.377388 0.816589 BFGS: 450 09:46:39 -732.414977 0.773182 BFGS: 451 09:46:39 -732.451405 0.729273 BFGS: 452 09:46:40 -732.486409 0.685784 BFGS: 453 09:46:40 -732.520116 0.641835 BFGS: 454 09:46:40 -732.552319 0.598240 BFGS: 455 09:46:40 -732.583155 0.554171 BFGS: 456 09:46:41 -732.612492 0.510370 BFGS: 457 09:46:41 -732.640520 0.497716 BFGS: 458 09:46:42 -732.667227 0.486184 BFGS: 459 09:46:42 -732.692935 0.474230 BFGS: 460 09:46:42 -732.717860 0.494795 BFGS: 461 09:46:42 -732.742124 0.529519 BFGS: 462 09:46:43 -732.763990 0.560100 BFGS: 463 09:46:43 -732.785010 0.587338 BFGS: 464 09:46:43 -732.806608 0.604865 BFGS: 465 09:46:43 -732.830526 0.639646 BFGS: 466 09:46:43 -732.860102 0.760500 BFGS: 467 09:46:43 -732.899687 0.924657 BFGS: 468 09:46:43 -732.938709 1.049053 BFGS: 469 09:46:43 -732.967506 1.109957 BFGS: 470 09:46:44 -732.989980 1.118739 BFGS: 471 09:46:44 -733.010269 1.108927 BFGS: 472 09:46:44 -733.029557 1.090783 BFGS: 473 09:46:44 -733.048157 1.067060 BFGS: 474 09:46:44 -733.066196 1.039141 BFGS: 475 09:46:44 -733.083730 1.007368 BFGS: 476 09:46:45 -733.100785 0.972610 BFGS: 477 09:46:45 -733.117386 0.935114 BFGS: 478 09:46:45 -733.133566 0.895517 BFGS: 479 09:46:45 -733.149369 0.854078 BFGS: 480 09:46:45 -733.164844 0.811280 BFGS: 481 09:46:46 -733.180044 0.767340 BFGS: 482 09:46:46 -733.195015 0.722599 BFGS: 483 09:46:46 -733.209800 0.677224 BFGS: 484 09:46:46 -733.224432 0.631480 BFGS: 485 09:46:46 -733.238940 0.585521 BFGS: 486 09:46:46 -733.253346 0.539597 BFGS: 487 09:46:46 -733.267666 0.493895 BFGS: 488 09:46:46 -733.281906 0.448696 BFGS: 489 09:46:47 -733.296064 0.411401 BFGS: 490 09:46:47 -733.310129 0.404345 BFGS: 491 09:46:47 -733.323681 0.395249 BFGS: 492 09:46:47 -733.336280 0.384602 BFGS: 493 09:46:47 -733.348132 0.372586 BFGS: 494 09:46:47 -733.359392 0.362742 BFGS: 495 09:46:47 -733.370187 0.384169 BFGS: 496 09:46:47 -733.380630 0.407148 BFGS: 497 09:46:47 -733.390828 0.430764 BFGS: 498 09:46:47 -733.400887 0.454201 BFGS: 499 09:46:48 -733.410913 0.476713 BFGS: 500 09:46:48 -733.421013 0.497653 BFGS: 501 09:46:48 -733.431293 0.516435 BFGS: 502 09:46:48 -733.441856 0.532562 BFGS: 503 09:46:48 -733.452795 0.545593 BFGS: 504 09:46:48 -733.464197 0.555148 BFGS: 505 09:46:48 -733.476139 0.560881 BFGS: 506 09:46:49 -733.488697 0.562464 BFGS: 507 09:46:49 -733.501948 0.559551 BFGS: 508 09:46:49 -733.515989 0.551745 BFGS: 509 09:46:49 -733.530950 0.538532 BFGS: 510 09:46:49 -733.547032 0.519203 BFGS: 511 09:46:49 -733.564561 0.511049 BFGS: 512 09:46:50 -733.583988 0.536058 BFGS: 513 09:46:50 -733.604532 0.560593 BFGS: 514 09:46:50 -733.626862 0.583433 BFGS: 515 09:46:50 -733.652319 0.601924 BFGS: 516 09:46:50 -733.672959 0.602183 BFGS: 517 09:46:50 -733.690278 0.588055 BFGS: 518 09:46:50 -733.701180 0.571808 BFGS: 519 09:46:51 -733.710348 0.555178 BFGS: 520 09:46:51 -733.718829 0.538832 BFGS: 521 09:46:51 -733.727031 0.523016 BFGS: 522 09:46:51 -733.735170 0.508176 BFGS: 523 09:46:51 -733.743424 0.494459 BFGS: 524 09:46:51 -733.751967 0.482177 BFGS: 525 09:46:52 -733.761011 0.471424 BFGS: 526 09:46:52 -733.770832 0.462504 BFGS: 527 09:46:52 -733.781824 0.462276 BFGS: 528 09:46:52 -733.794570 0.491365 BFGS: 529 09:46:52 -733.810020 0.526613 BFGS: 530 09:46:52 -733.829886 0.572950 BFGS: 531 09:46:53 -733.853801 0.628303 BFGS: 532 09:46:53 -733.879746 0.676888 BFGS: 533 09:46:53 -733.905876 0.677033 BFGS: 534 09:46:53 -733.927752 0.637982 BFGS: 535 09:46:53 -733.948002 0.606704 BFGS: 536 09:46:53 -733.966871 0.574620 BFGS: 537 09:46:53 -733.984260 0.542170 BFGS: 538 09:46:54 -733.998983 0.500150 BFGS: 539 09:46:54 -734.011303 0.453344 BFGS: 540 09:46:54 -734.021297 0.388635 BFGS: 541 09:46:54 -734.029525 0.378982 BFGS: 542 09:46:55 -734.037819 0.353986 BFGS: 543 09:46:55 -734.045991 0.307076 BFGS: 544 09:46:55 -734.051297 0.260368 BFGS: 545 09:46:55 -734.054494 0.222741 BFGS: 546 09:46:56 -734.055638 0.214376 BFGS: 547 09:46:56 -734.056856 0.210809 BFGS: 548 09:46:56 -734.059142 0.199559 BFGS: 549 09:46:56 -734.060331 0.191806 BFGS: 550 09:46:57 -734.061484 0.189175 BFGS: 551 09:46:57 -734.062218 0.192038 BFGS: 552 09:46:57 -734.062952 0.184910 BFGS: 553 09:46:57 -734.063360 0.184827 BFGS: 554 09:46:57 -734.063557 0.189238 BFGS: 555 09:46:57 -734.063676 0.192291 BFGS: 556 09:46:58 -734.063834 0.196162 BFGS: 557 09:46:58 -734.064001 0.198487 BFGS: 558 09:46:58 -734.064197 0.198329 BFGS: 559 09:46:58 -734.064365 0.194948 BFGS: 560 09:46:58 -734.064522 0.189048 BFGS: 561 09:46:59 -734.064639 0.183655 BFGS: 562 09:46:59 -734.064708 0.181306 BFGS: 563 09:46:59 -734.064744 0.181957 BFGS: 564 09:46:59 -734.064771 0.183886 BFGS: 565 09:46:59 -734.064796 0.186429 BFGS: 566 09:47:00 -734.064823 0.189052 BFGS: 567 09:47:00 -734.064848 0.190650 BFGS: 568 09:47:00 -734.064869 0.190592 BFGS: 569 09:47:01 -734.064883 0.189379 BFGS: 570 09:47:01 -734.064895 0.187728 BFGS: 571 09:47:01 -734.064905 0.186297 BFGS: 572 09:47:01 -734.064913 0.185380 BFGS: 573 09:47:02 -734.064920 0.185055 BFGS: 574 09:47:02 -734.064926 0.185033 BFGS: 575 09:47:02 -734.064932 0.185062 BFGS: 576 09:47:03 -734.064937 0.184912 BFGS: 577 09:47:03 -734.064941 0.184582 BFGS: 578 09:47:03 -734.064943 0.184199 BFGS: 579 09:47:03 -734.064945 0.183944 BFGS: 580 09:47:04 -734.064946 0.183839 BFGS: 581 09:47:04 -734.064946 0.183924 BFGS: 582 09:47:04 -734.064947 0.184157 BFGS: 583 09:47:04 -734.064947 0.184441 BFGS: 584 09:47:05 -734.064948 0.184770 BFGS: 585 09:47:05 -734.064948 0.185009 BFGS: 586 09:47:05 -734.064948 0.185298 BFGS: 587 09:47:06 -734.064948 0.185520 BFGS: 588 09:47:06 -734.064949 0.185673 BFGS: 589 09:47:06 -734.064949 0.185663 BFGS: 590 09:47:07 -734.064949 0.185550 BFGS: 591 09:47:07 -734.064949 0.185441 BFGS: 592 09:47:07 -734.064949 0.185372 BFGS: 593 09:47:07 -734.064949 0.185356 BFGS: 594 09:47:07 -734.064949 0.185379 BFGS: 595 09:47:08 -734.064949 0.185433 BFGS: 596 09:47:08 -734.064949 0.185525 BFGS: 597 09:47:08 -734.064949 0.185625 BFGS: 598 09:47:08 -734.064949 0.185689 BFGS: 599 09:47:09 -734.064949 0.185708 BFGS: 600 09:47:09 -734.064949 0.185709 BFGS: 601 09:47:09 -734.064949 0.185703 BFGS: 602 09:47:09 -734.064949 0.185695 BFGS: 603 09:47:09 -734.064949 0.185689 BFGS: 604 09:47:10 -734.064949 0.185687 BFGS: 605 09:47:10 -734.064949 0.185686 BFGS: 606 09:47:10 -734.064949 0.185686 BFGS: 607 09:47:10 -734.064949 0.185686 BFGS: 608 09:47:11 -734.064949 0.185685 BFGS: 609 09:47:11 -734.064949 0.185684 BFGS: 610 09:47:11 -734.064949 0.185683 BFGS: 611 09:47:11 -734.064949 0.185682 BFGS: 612 09:47:11 -734.064949 0.185680 BFGS: 613 09:47:11 -734.064949 0.185676 BFGS: 614 09:47:12 -734.064949 0.185671 BFGS: 615 09:47:12 -734.064949 0.185662 BFGS: 616 09:47:12 -734.064949 0.185648 BFGS: 617 09:47:12 -734.064949 0.185624 BFGS: 618 09:47:12 -734.064950 0.185587 BFGS: 619 09:47:12 -734.064950 0.185525 BFGS: 620 09:47:13 -734.064950 0.185425 BFGS: 621 09:47:13 -734.064952 0.185262 BFGS: 622 09:47:13 -734.064956 0.184997 BFGS: 623 09:47:13 -734.064967 0.184561 BFGS: 624 09:47:13 -734.064996 0.183843 BFGS: 625 09:47:14 -734.065071 0.182649 BFGS: 626 09:47:14 -734.065266 0.180650 BFGS: 627 09:47:14 -734.065771 0.177296 BFGS: 628 09:47:14 -734.067049 0.171763 BFGS: 629 09:47:15 -734.070105 0.169619 BFGS: 630 09:47:15 -734.076453 0.212684 BFGS: 631 09:47:15 -734.086064 0.224638 BFGS: 632 09:47:15 -734.094101 0.145013 BFGS: 633 09:47:16 -734.096862 0.063022 BFGS: 634 09:47:16 -734.097203 0.071988 BFGS: 635 09:47:16 -734.097258 0.072999 BFGS: 636 09:47:16 -734.097291 0.077152 BFGS: 637 09:47:16 -734.097297 0.078556 BFGS: 638 09:47:17 -734.097330 0.085022 BFGS: 639 09:47:17 -734.097381 0.091049 BFGS: 640 09:47:17 -734.097536 0.101158 BFGS: 641 09:47:17 -734.097873 0.111439 BFGS: 642 09:47:18 -734.098567 0.114421 BFGS: 643 09:47:18 -734.099538 0.092839 BFGS: 644 09:47:18 -734.100268 0.046794 BFGS: 645 09:47:18 -734.100483 0.038112 BFGS: 646 09:47:18 -734.100508 0.038582 BFGS: 647 09:47:19 -734.100513 0.038608 BFGS: 648 09:47:19 -734.100516 0.038532 BFGS: 649 09:47:19 -734.100517 0.038452 BFGS: 650 09:47:19 -734.100524 0.038006 BFGS: 651 09:47:20 -734.100534 0.037466 BFGS: 652 09:47:20 -734.100565 0.036970 BFGS: 653 09:47:20 -734.100638 0.040141 BFGS: 654 09:47:20 -734.100830 0.054803 BFGS: 655 09:47:21 -734.101291 0.076232 BFGS: 656 09:47:21 -734.102298 0.100297 BFGS: 657 09:47:21 -734.103989 0.108109 BFGS: 658 09:47:21 -734.105653 0.076792 BFGS: 659 09:47:22 -734.106438 0.025325 BFGS: 660 09:47:22 -734.106550 0.002823 BFGS: 661 09:47:22 -734.106555 0.000196 BFGS: 662 09:47:22 -734.106556 0.000036 BFGS: 663 09:47:23 -734.106556 0.000004 BFGS: 664 09:47:23 -734.106556 0.000001 BFGS: 665 09:47:23 -734.106556 0.000000 BFGS: 666 09:47:24 -734.106556 0.000000 BFGS: 667 09:47:24 -734.106556 0.000000 BFGS: 668 09:47:24 -734.106556 0.000000 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