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 16:05:40 709.869851 136.835197 BFGS: 1 16:05:40 499.232550 63.181532 BFGS: 2 16:05:40 347.140973 52.427211 BFGS: 3 16:05:41 191.310499 33.675874 BFGS: 4 16:05:41 92.376588 54.854652 BFGS: 5 16:05:41 0.527673 35.275661 BFGS: 6 16:05:41 -81.941118 30.878335 BFGS: 7 16:05:41 -150.791493 32.127376 BFGS: 8 16:05:41 -214.022670 29.481115 BFGS: 9 16:05:42 -282.157155 28.964529 BFGS: 10 16:05:42 -340.608028 28.979374 BFGS: 11 16:05:42 -388.016163 21.841315 BFGS: 12 16:05:43 -431.730164 18.667710 BFGS: 13 16:05:43 -467.769582 17.837939 BFGS: 14 16:05:44 -501.875873 15.490210 BFGS: 15 16:05:44 -530.272510 15.090538 BFGS: 16 16:05:44 -560.310956 12.912672 BFGS: 17 16:05:45 -584.678231 11.385333 BFGS: 18 16:05:45 -603.429906 10.476417 BFGS: 19 16:05:46 -620.511562 9.247998 BFGS: 20 16:05:46 -633.852086 8.743246 BFGS: 21 16:05:46 -644.929614 7.385162 BFGS: 22 16:05:47 -653.577317 6.296333 BFGS: 23 16:05:47 -659.637167 5.639972 BFGS: 24 16:05:48 -663.878832 4.939704 BFGS: 25 16:05:48 -666.577730 4.051611 BFGS: 26 16:05:48 -668.065227 2.990785 BFGS: 27 16:05:49 -668.956778 2.396569 BFGS: 28 16:05:49 -669.771791 2.450177 BFGS: 29 16:05:49 -670.532120 2.482675 BFGS: 30 16:05:49 -671.241902 2.507373 BFGS: 31 16:05:50 -671.911178 2.527971 BFGS: 32 16:05:50 -672.548654 2.545361 BFGS: 33 16:05:50 -673.160256 2.559523 BFGS: 34 16:05:50 -673.749466 2.570033 BFGS: 35 16:05:50 -674.317519 2.576201 BFGS: 36 16:05:50 -674.863577 2.577404 BFGS: 37 16:05:51 -675.385372 2.573376 BFGS: 38 16:05:51 -675.880364 2.564332 BFGS: 39 16:05:51 -676.346796 2.550925 BFGS: 40 16:05:51 -676.784236 2.534106 BFGS: 41 16:05:51 -677.193576 2.514955 BFGS: 42 16:05:51 -677.576712 2.494539 BFGS: 43 16:05:51 -677.936140 2.473805 BFGS: 44 16:05:51 -678.274606 2.453501 BFGS: 45 16:05:51 -678.594849 2.434150 BFGS: 46 16:05:51 -678.899440 2.416060 BFGS: 47 16:05:51 -679.190692 2.399368 BFGS: 48 16:05:52 -679.470616 2.384085 BFGS: 49 16:05:52 -679.740919 2.370146 BFGS: 50 16:05:52 -680.003021 2.357442 BFGS: 51 16:05:52 -680.258085 2.345843 BFGS: 52 16:05:53 -680.507058 2.335215 BFGS: 53 16:05:53 -680.750706 2.325427 BFGS: 54 16:05:53 -680.989649 2.316359 BFGS: 55 16:05:53 -681.224388 2.307902 BFGS: 56 16:05:54 -681.455333 2.299961 BFGS: 57 16:05:54 -681.682821 2.292451 BFGS: 58 16:05:54 -681.907127 2.285300 BFGS: 59 16:05:54 -682.128483 2.278446 BFGS: 60 16:05:54 -682.347080 2.271835 BFGS: 61 16:05:55 -682.563081 2.265425 BFGS: 62 16:05:55 -682.776621 2.259178 BFGS: 63 16:05:55 -682.987817 2.253061 BFGS: 64 16:05:55 -683.196766 2.247051 BFGS: 65 16:05:56 -683.403554 2.241124 BFGS: 66 16:05:56 -683.608251 2.235264 BFGS: 67 16:05:56 -683.810920 2.229455 BFGS: 68 16:05:56 -684.011616 2.223686 BFGS: 69 16:05:57 -684.210386 2.217947 BFGS: 70 16:05:57 -684.407275 2.212228 BFGS: 71 16:05:57 -684.602340 2.205967 BFGS: 72 16:05:57 -684.798583 2.193211 BFGS: 73 16:05:57 -685.005832 2.178834 BFGS: 74 16:05:58 -685.270653 2.159889 BFGS: 75 16:05:58 -685.631296 2.137035 BFGS: 76 16:05:58 -685.877645 2.120287 BFGS: 77 16:05:58 -686.131848 2.107502 BFGS: 78 16:05:58 -686.411048 2.092353 BFGS: 79 16:05:59 -687.015274 2.541233 BFGS: 80 16:05:59 -687.338874 2.594830 BFGS: 81 16:05:59 -687.652368 2.636667 BFGS: 82 16:05:59 -687.948767 2.671786 BFGS: 83 16:05:59 -688.352675 2.712318 BFGS: 84 16:06:00 -688.741901 2.832911 BFGS: 85 16:06:00 -689.118647 2.917601 BFGS: 86 16:06:00 -689.479202 2.968119 BFGS: 87 16:06:00 -689.822725 2.990237 BFGS: 88 16:06:01 -690.149598 2.990024 BFGS: 89 16:06:01 -690.460771 2.972970 BFGS: 90 16:06:01 -690.757452 2.943696 BFGS: 91 16:06:01 -691.040943 2.905929 BFGS: 92 16:06:01 -691.312536 2.862572 BFGS: 93 16:06:02 -691.573458 2.815827 BFGS: 94 16:06:02 -691.824837 2.767323 BFGS: 95 16:06:02 -692.067691 2.718237 BFGS: 96 16:06:02 -692.302927 2.669392 BFGS: 97 16:06:02 -692.531341 2.621353 BFGS: 98 16:06:03 -692.753633 2.574488 BFGS: 99 16:06:03 -692.970413 2.529021 BFGS: 100 16:06:03 -693.182211 2.485079 BFGS: 101 16:06:03 -693.389489 2.442715 BFGS: 102 16:06:03 -693.592651 2.401934 BFGS: 103 16:06:04 -693.792048 2.362711 BFGS: 104 16:06:04 -693.987986 2.324997 BFGS: 105 16:06:04 -694.180735 2.298354 BFGS: 106 16:06:04 -694.370531 2.310950 BFGS: 107 16:06:04 -694.557583 2.320877 BFGS: 108 16:06:04 -694.742076 2.328389 BFGS: 109 16:06:05 -694.924174 2.333712 BFGS: 110 16:06:05 -695.104023 2.337055 BFGS: 111 16:06:05 -695.281754 2.338605 BFGS: 112 16:06:05 -695.457487 2.338536 BFGS: 113 16:06:05 -695.631328 2.337002 BFGS: 114 16:06:06 -695.803375 2.334148 BFGS: 115 16:06:06 -695.973717 2.330104 BFGS: 116 16:06:06 -696.142436 2.324991 BFGS: 117 16:06:06 -696.309611 2.318917 BFGS: 118 16:06:06 -696.475311 2.311984 BFGS: 119 16:06:07 -696.639606 2.304283 BFGS: 120 16:06:07 -696.802561 2.295899 BFGS: 121 16:06:07 -696.964236 2.286911 BFGS: 122 16:06:07 -697.124695 2.277391 BFGS: 123 16:06:07 -697.283997 2.267405 BFGS: 124 16:06:08 -697.442203 2.257016 BFGS: 125 16:06:08 -697.599374 2.246283 BFGS: 126 16:06:08 -697.755573 2.235262 BFGS: 127 16:06:08 -697.910864 2.224010 BFGS: 128 16:06:08 -698.065314 2.212582 BFGS: 129 16:06:08 -698.218993 2.201038 BFGS: 130 16:06:09 -698.371971 2.189444 BFGS: 131 16:06:09 -698.524319 2.177876 BFGS: 132 16:06:09 -698.676104 2.166423 BFGS: 133 16:06:09 -698.827388 2.155195 BFGS: 134 16:06:09 -698.978212 2.144288 BFGS: 135 16:06:10 -699.128575 2.133706 BFGS: 136 16:06:10 -699.278478 2.123452 BFGS: 137 16:06:10 -699.427923 2.113515 BFGS: 138 16:06:10 -699.576912 2.103883 BFGS: 139 16:06:10 -699.725445 2.094537 BFGS: 140 16:06:10 -699.873523 2.085459 BFGS: 141 16:06:11 -700.021146 2.076633 BFGS: 142 16:06:11 -700.168314 2.068042 BFGS: 143 16:06:11 -700.315026 2.059671 BFGS: 144 16:06:11 -700.461283 2.051506 BFGS: 145 16:06:11 -700.607083 2.043535 BFGS: 146 16:06:12 -700.752426 2.035747 BFGS: 147 16:06:12 -700.897309 2.028132 BFGS: 148 16:06:12 -701.041733 2.020682 BFGS: 149 16:06:12 -701.185696 2.013387 BFGS: 150 16:06:12 -701.329196 2.006242 BFGS: 151 16:06:12 -701.472233 1.999240 BFGS: 152 16:06:12 -701.614806 1.992376 BFGS: 153 16:06:13 -701.756912 1.985644 BFGS: 154 16:06:13 -701.898553 1.979039 BFGS: 155 16:06:13 -702.039725 1.972559 BFGS: 156 16:06:13 -702.180429 1.966198 BFGS: 157 16:06:13 -702.320665 1.959953 BFGS: 158 16:06:13 -702.460430 1.953822 BFGS: 159 16:06:13 -702.599725 1.947800 BFGS: 160 16:06:13 -702.738549 1.941887 BFGS: 161 16:06:14 -702.876902 1.936077 BFGS: 162 16:06:14 -703.014783 1.930370 BFGS: 163 16:06:14 -703.152193 1.924763 BFGS: 164 16:06:14 -703.289132 1.919254 BFGS: 165 16:06:14 -703.425599 1.913840 BFGS: 166 16:06:14 -703.561594 1.908520 BFGS: 167 16:06:14 -703.697119 1.903291 BFGS: 168 16:06:15 -703.832172 1.898152 BFGS: 169 16:06:15 -703.966755 1.893101 BFGS: 170 16:06:15 -704.100869 1.888135 BFGS: 171 16:06:15 -704.234513 1.883253 BFGS: 172 16:06:15 -704.367688 1.878453 BFGS: 173 16:06:15 -704.500394 1.873734 BFGS: 174 16:06:15 -704.632633 1.869092 BFGS: 175 16:06:16 -704.764406 1.864528 BFGS: 176 16:06:16 -704.895712 1.860039 BFGS: 177 16:06:16 -705.026552 1.855622 BFGS: 178 16:06:16 -705.156928 1.851277 BFGS: 179 16:06:16 -705.286840 1.847001 BFGS: 180 16:06:16 -705.416289 1.842794 BFGS: 181 16:06:16 -705.545274 1.838652 BFGS: 182 16:06:17 -705.673798 1.834575 BFGS: 183 16:06:17 -705.801860 1.830560 BFGS: 184 16:06:17 -705.929461 1.826605 BFGS: 185 16:06:17 -706.056601 1.822709 BFGS: 186 16:06:17 -706.183281 1.818871 BFGS: 187 16:06:17 -706.309501 1.815088 BFGS: 188 16:06:17 -706.435261 1.811358 BFGS: 189 16:06:18 -706.560560 1.807680 BFGS: 190 16:06:18 -706.685400 1.804051 BFGS: 191 16:06:18 -706.809779 1.800471 BFGS: 192 16:06:18 -706.933697 1.796936 BFGS: 193 16:06:18 -707.057154 1.793446 BFGS: 194 16:06:18 -707.180147 1.789998 BFGS: 195 16:06:18 -707.302678 1.786591 BFGS: 196 16:06:18 -707.424743 1.783223 BFGS: 197 16:06:19 -707.546342 1.779891 BFGS: 198 16:06:19 -707.667472 1.776594 BFGS: 199 16:06:19 -707.788132 1.773331 BFGS: 200 16:06:19 -707.908320 1.770098 BFGS: 201 16:06:19 -708.028032 1.766895 BFGS: 202 16:06:19 -708.147265 1.763718 BFGS: 203 16:06:19 -708.266017 1.760567 BFGS: 204 16:06:20 -708.384524 1.757436 BFGS: 205 16:06:20 -708.516322 1.766372 BFGS: 206 16:06:20 -708.825050 1.854554 BFGS: 207 16:06:20 -709.025336 2.012526 BFGS: 208 16:06:20 -709.176782 2.031453 BFGS: 209 16:06:20 -709.317901 2.035197 BFGS: 210 16:06:20 -709.451313 2.030387 BFGS: 211 16:06:21 -709.579838 2.022319 BFGS: 212 16:06:21 -709.704700 2.011274 BFGS: 213 16:06:21 -709.827177 1.998082 BFGS: 214 16:06:21 -709.948023 1.982985 BFGS: 215 16:06:21 -710.067777 1.966391 BFGS: 216 16:06:21 -710.186726 1.948598 BFGS: 217 16:06:21 -710.305032 1.929896 BFGS: 218 16:06:21 -710.422766 1.910507 BFGS: 219 16:06:22 -710.539958 1.890606 BFGS: 220 16:06:22 -710.656622 1.870318 BFGS: 221 16:06:22 -710.772769 1.849730 BFGS: 222 16:06:22 -710.888415 1.828899 BFGS: 223 16:06:22 -711.003588 1.807856 BFGS: 224 16:06:22 -711.118326 1.786617 BFGS: 225 16:06:22 -711.232683 1.765185 BFGS: 226 16:06:23 -711.346731 1.743554 BFGS: 227 16:06:23 -711.460555 1.721713 BFGS: 228 16:06:23 -711.574263 1.699646 BFGS: 229 16:06:23 -711.687987 1.677333 BFGS: 230 16:06:23 -711.801889 1.654748 BFGS: 231 16:06:23 -711.916173 1.631853 BFGS: 232 16:06:23 -712.031097 1.608597 BFGS: 233 16:06:24 -712.146989 1.584910 BFGS: 234 16:06:24 -712.264274 1.560686 BFGS: 235 16:06:24 -712.383502 1.535775 BFGS: 236 16:06:24 -712.505399 1.509967 BFGS: 237 16:06:24 -712.630932 1.482960 BFGS: 238 16:06:24 -712.761429 1.454333 BFGS: 239 16:06:24 -712.898771 1.423494 BFGS: 240 16:06:24 -713.045717 1.389600 BFGS: 241 16:06:25 -713.206325 1.351471 BFGS: 242 16:06:25 -713.385821 1.307615 BFGS: 243 16:06:25 -713.586023 1.257131 BFGS: 244 16:06:25 -713.787299 1.202933 BFGS: 245 16:06:25 -713.954070 1.154025 BFGS: 246 16:06:25 -714.095565 1.132963 BFGS: 247 16:06:25 -714.247807 1.234557 BFGS: 248 16:06:25 -714.373844 1.391877 BFGS: 249 16:06:26 -714.536388 1.613793 BFGS: 250 16:06:26 -714.706860 1.800307 BFGS: 251 16:06:26 -714.876479 1.986579 BFGS: 252 16:06:26 -715.043373 2.168530 BFGS: 253 16:06:26 -715.207482 2.343196 BFGS: 254 16:06:26 -715.369209 2.509304 BFGS: 255 16:06:26 -715.529149 2.666637 BFGS: 256 16:06:27 -715.687983 2.815494 BFGS: 257 16:06:27 -715.846427 2.956345 BFGS: 258 16:06:27 -716.001273 3.086380 BFGS: 259 16:06:27 -716.152431 3.205798 BFGS: 260 16:06:27 -716.299921 3.314913 BFGS: 261 16:06:27 -716.443808 3.414052 BFGS: 262 16:06:27 -716.584210 3.503530 BFGS: 263 16:06:28 -716.721303 3.583643 BFGS: 264 16:06:28 -716.855328 3.654657 BFGS: 265 16:06:28 -716.986578 3.716805 BFGS: 266 16:06:28 -717.115392 3.770288 BFGS: 267 16:06:28 -717.242131 3.815285 BFGS: 268 16:06:28 -717.367160 3.851957 BFGS: 269 16:06:28 -717.490829 3.880459 BFGS: 270 16:06:28 -717.613462 3.900955 BFGS: 271 16:06:29 -717.735344 3.913647 BFGS: 272 16:06:29 -717.856711 3.918768 BFGS: 273 16:06:29 -717.977757 3.916573 BFGS: 274 16:06:29 -718.098630 3.907335 BFGS: 275 16:06:29 -718.219439 3.891343 BFGS: 276 16:06:29 -718.340257 3.868898 BFGS: 277 16:06:29 -718.461121 3.840311 BFGS: 278 16:06:29 -718.582043 3.805904 BFGS: 279 16:06:30 -718.703008 3.766005 BFGS: 280 16:06:30 -718.823974 3.720951 BFGS: 281 16:06:30 -718.944884 3.671084 BFGS: 282 16:06:30 -719.065658 3.616757 BFGS: 283 16:06:30 -719.186201 3.558330 BFGS: 284 16:06:30 -719.306403 3.496174 BFGS: 285 16:06:31 -719.426136 3.430679 BFGS: 286 16:06:31 -719.545264 3.362250 BFGS: 287 16:06:31 -719.663637 3.291322 BFGS: 288 16:06:31 -719.781098 3.218366 BFGS: 289 16:06:31 -719.897491 3.143899 BFGS: 290 16:06:31 -720.012674 3.068495 BFGS: 291 16:06:31 -720.126544 2.992791 BFGS: 292 16:06:31 -720.239103 2.917453 BFGS: 293 16:06:32 -720.350599 2.842986 BFGS: 294 16:06:32 -720.463284 2.765717 BFGS: 295 16:06:32 -720.576746 2.686972 BFGS: 296 16:06:32 -720.691134 2.607215 BFGS: 297 16:06:32 -720.806291 2.526881 BFGS: 298 16:06:32 -720.921942 2.446376 BFGS: 299 16:06:32 -721.037719 2.366038 BFGS: 300 16:06:33 -721.153344 2.286084 BFGS: 301 16:06:33 -721.268770 2.293909 BFGS: 302 16:06:33 -721.383856 2.353882 BFGS: 303 16:06:33 -721.498449 2.410560 BFGS: 304 16:06:33 -721.612389 2.461623 BFGS: 305 16:06:33 -721.725527 2.505086 BFGS: 306 16:06:33 -721.837730 2.539474 BFGS: 307 16:06:34 -721.948894 2.563807 BFGS: 308 16:06:34 -722.058943 2.577652 BFGS: 309 16:06:34 -722.167831 2.581082 BFGS: 310 16:06:34 -722.275531 2.574655 BFGS: 311 16:06:34 -722.382033 2.559347 BFGS: 312 16:06:34 -722.487335 2.536494 BFGS: 313 16:06:34 -722.591431 2.507703 BFGS: 314 16:06:35 -722.694310 2.474793 BFGS: 315 16:06:35 -722.795951 2.439701 BFGS: 316 16:06:35 -722.896315 2.403759 BFGS: 317 16:06:35 -722.995350 2.367339 BFGS: 318 16:06:35 -723.093016 2.330670 BFGS: 319 16:06:35 -723.189273 2.293958 BFGS: 320 16:06:35 -723.284085 2.257383 BFGS: 321 16:06:35 -723.377420 2.221113 BFGS: 322 16:06:36 -723.469250 2.185296 BFGS: 323 16:06:36 -723.559550 2.150070 BFGS: 324 16:06:36 -723.648302 2.115556 BFGS: 325 16:06:36 -723.735492 2.081862 BFGS: 326 16:06:36 -723.821112 2.049083 BFGS: 327 16:06:36 -723.905157 2.017304 BFGS: 328 16:06:37 -723.987629 1.986593 BFGS: 329 16:06:37 -724.068534 1.957010 BFGS: 330 16:06:37 -724.147881 1.928601 BFGS: 331 16:06:37 -724.225684 1.901405 BFGS: 332 16:06:37 -724.301962 1.875447 BFGS: 333 16:06:37 -724.376734 1.850744 BFGS: 334 16:06:37 -724.450027 1.827305 BFGS: 335 16:06:38 -724.521867 1.805130 BFGS: 336 16:06:38 -724.592285 1.784211 BFGS: 337 16:06:38 -724.661315 1.764533 BFGS: 338 16:06:38 -724.728993 1.746072 BFGS: 339 16:06:38 -724.795359 1.728802 BFGS: 340 16:06:38 -724.860452 1.712687 BFGS: 341 16:06:38 -724.924318 1.697686 BFGS: 342 16:06:39 -724.987001 1.683754 BFGS: 343 16:06:39 -725.048549 1.670838 BFGS: 344 16:06:39 -725.109012 1.658884 BFGS: 345 16:06:39 -725.168438 1.647830 BFGS: 346 16:06:39 -725.226879 1.637611 BFGS: 347 16:06:39 -725.284385 1.628159 BFGS: 348 16:06:39 -725.341008 1.619402 BFGS: 349 16:06:39 -725.396796 1.611265 BFGS: 350 16:06:40 -725.451800 1.603696 BFGS: 351 16:06:40 -725.506067 1.596672 BFGS: 352 16:06:40 -725.559646 1.590175 BFGS: 353 16:06:40 -725.612591 1.584189 BFGS: 354 16:06:40 -725.664955 1.578702 BFGS: 355 16:06:40 -725.716799 1.573699 BFGS: 356 16:06:40 -725.768188 1.569168 BFGS: 357 16:06:41 -725.819195 1.565093 BFGS: 358 16:06:41 -725.869923 1.561446 BFGS: 359 16:06:41 -725.920383 1.557980 BFGS: 360 16:06:41 -725.970711 1.554504 BFGS: 361 16:06:41 -726.021028 1.551017 BFGS: 362 16:06:42 -726.071455 1.547593 BFGS: 363 16:06:42 -726.122107 1.544287 BFGS: 364 16:06:42 -726.173095 1.541172 BFGS: 365 16:06:42 -726.224521 1.538304 BFGS: 366 16:06:42 -726.276480 1.535741 BFGS: 367 16:06:42 -726.328904 1.533523 BFGS: 368 16:06:43 -726.379950 1.534040 BFGS: 369 16:06:43 -726.431234 1.533948 BFGS: 370 16:06:43 -726.482490 1.534916 BFGS: 371 16:06:43 -726.533956 1.536549 BFGS: 372 16:06:44 -726.585780 1.538107 BFGS: 373 16:06:44 -726.679819 1.506091 BFGS: 374 16:06:44 -726.780310 1.669492 BFGS: 375 16:06:44 -727.631724 1.679478 BFGS: 376 16:06:44 -727.742152 2.023194 BFGS: 377 16:06:44 -727.922370 1.686358 BFGS: 378 16:06:45 -728.049092 1.573798 BFGS: 379 16:06:45 -728.155155 1.580885 BFGS: 380 16:06:45 -728.252077 1.585922 BFGS: 381 16:06:45 -728.341842 1.589779 BFGS: 382 16:06:45 -728.426282 1.593116 BFGS: 383 16:06:46 -728.507815 1.596332 BFGS: 384 16:06:46 -728.587017 1.599066 BFGS: 385 16:06:46 -728.664257 1.601339 BFGS: 386 16:06:46 -728.739776 1.603194 BFGS: 387 16:06:46 -728.813746 1.604670 BFGS: 388 16:06:46 -728.886292 1.605796 BFGS: 389 16:06:47 -728.957503 1.606588 BFGS: 390 16:06:47 -729.027447 1.607053 BFGS: 391 16:06:47 -729.096174 1.607191 BFGS: 392 16:06:47 -729.163722 1.607002 BFGS: 393 16:06:47 -729.230119 1.606480 BFGS: 394 16:06:48 -729.295390 1.605620 BFGS: 395 16:06:48 -729.359552 1.604413 BFGS: 396 16:06:48 -729.422620 1.602847 BFGS: 397 16:06:48 -729.484608 1.600912 BFGS: 398 16:06:48 -729.545527 1.598593 BFGS: 399 16:06:49 -729.605390 1.595876 BFGS: 400 16:06:49 -729.664211 1.592744 BFGS: 401 16:06:49 -729.722002 1.589179 BFGS: 402 16:06:49 -729.778783 1.585163 BFGS: 403 16:06:49 -729.834572 1.580672 BFGS: 404 16:06:49 -729.889395 1.575682 BFGS: 405 16:06:50 -729.943282 1.570166 BFGS: 406 16:06:50 -729.996269 1.564091 BFGS: 407 16:06:50 -730.048402 1.557418 BFGS: 408 16:06:50 -730.099735 1.550106 BFGS: 409 16:06:50 -730.150335 1.542101 BFGS: 410 16:06:50 -730.200283 1.533341 BFGS: 411 16:06:51 -730.249678 1.523753 BFGS: 412 16:06:51 -730.298640 1.513246 BFGS: 413 16:06:51 -730.347317 1.501707 BFGS: 414 16:06:51 -730.395888 1.489001 BFGS: 415 16:06:51 -730.444575 1.474954 BFGS: 416 16:06:51 -730.493652 1.459346 BFGS: 417 16:06:51 -730.543460 1.441895 BFGS: 418 16:06:51 -730.594428 1.422229 BFGS: 419 16:06:52 -730.647102 1.399850 BFGS: 420 16:06:52 -730.702209 1.374088 BFGS: 421 16:06:52 -730.758345 1.345364 BFGS: 422 16:06:52 -730.830059 1.789699 BFGS: 423 16:06:52 -730.915864 1.981801 BFGS: 424 16:06:53 -731.018967 2.331716 BFGS: 425 16:06:53 -731.130844 2.664451 BFGS: 426 16:06:53 -731.253673 3.053899 BFGS: 427 16:06:53 -731.374432 3.391309 BFGS: 428 16:06:53 -731.493569 3.678789 BFGS: 429 16:06:53 -731.609100 3.910956 BFGS: 430 16:06:53 -731.720541 4.093811 BFGS: 431 16:06:54 -731.827312 4.232988 BFGS: 432 16:06:54 -731.929136 4.334618 BFGS: 433 16:06:54 -732.025848 4.403975 BFGS: 434 16:06:54 -732.117482 4.445735 BFGS: 435 16:06:54 -732.204243 4.463962 BFGS: 436 16:06:54 -732.286507 4.462286 BFGS: 437 16:06:54 -732.364770 4.443970 BFGS: 438 16:06:55 -732.439604 4.411964 BFGS: 439 16:06:55 -732.511611 4.368916 BFGS: 440 16:06:55 -732.581388 4.317171 BFGS: 441 16:06:55 -732.649509 4.258778 BFGS: 442 16:06:55 -732.716522 4.195493 BFGS: 443 16:06:55 -732.782943 4.128806 BFGS: 444 16:06:55 -732.849257 4.059953 BFGS: 445 16:06:55 -732.915920 3.989946 BFGS: 446 16:06:56 -732.983357 3.919595 BFGS: 447 16:06:56 -733.051955 3.849525 BFGS: 448 16:06:56 -733.122065 3.780197 BFGS: 449 16:06:56 -733.193995 3.711926 BFGS: 450 16:06:56 -733.268009 3.644892 BFGS: 451 16:06:56 -733.344324 3.579153 BFGS: 452 16:06:57 -733.423113 3.514651 BFGS: 453 16:06:57 -733.504508 3.451213 BFGS: 454 16:06:57 -733.588607 3.388555 BFGS: 455 16:06:57 -733.675486 3.326261 BFGS: 456 16:06:57 -733.765225 3.263773 BFGS: 457 16:06:57 -733.857951 3.200340 BFGS: 458 16:06:57 -733.953903 3.134950 BFGS: 459 16:06:57 -734.053557 3.066189 BFGS: 460 16:06:58 -734.157821 2.991972 BFGS: 461 16:06:58 -734.267238 2.909150 BFGS: 462 16:06:58 -734.380169 2.814745 BFGS: 463 16:06:58 -734.507205 2.700220 BFGS: 464 16:06:58 -734.689801 2.522509 BFGS: 465 16:06:58 -734.874345 2.335447 BFGS: 466 16:06:58 -735.035289 2.165044 BFGS: 467 16:06:58 -735.179110 2.006281 BFGS: 468 16:06:59 -735.308548 1.853079 BFGS: 469 16:06:59 -735.422207 1.705105 BFGS: 470 16:06:59 -735.520729 1.559248 BFGS: 471 16:06:59 -735.603229 1.426389 BFGS: 472 16:06:59 -735.671091 1.307933 BFGS: 473 16:06:59 -735.724911 1.161173 BFGS: 474 16:06:59 -735.767757 1.019377 BFGS: 475 16:07:00 -735.803058 0.902846 BFGS: 476 16:07:00 -735.838392 0.841630 BFGS: 477 16:07:00 -735.874062 0.807942 BFGS: 478 16:07:00 -735.914640 0.783216 BFGS: 479 16:07:00 -735.946293 0.780519 BFGS: 480 16:07:00 -735.965357 0.793887 BFGS: 481 16:07:00 -735.980206 0.804139 BFGS: 482 16:07:01 -736.003062 0.817683 BFGS: 483 16:07:01 -736.023724 0.820766 BFGS: 484 16:07:01 -736.042484 0.857866 BFGS: 485 16:07:01 -736.056139 0.890368 BFGS: 486 16:07:01 -736.067835 0.913452 BFGS: 487 16:07:01 -736.081319 0.920629 BFGS: 488 16:07:01 -736.102022 0.897388 BFGS: 489 16:07:02 -736.125366 0.833784 BFGS: 490 16:07:02 -736.147887 0.730731 BFGS: 491 16:07:02 -736.163581 0.711751 BFGS: 492 16:07:02 -736.176920 0.703193 BFGS: 493 16:07:02 -736.187679 0.684979 BFGS: 494 16:07:02 -736.200544 0.660550 BFGS: 495 16:07:02 -736.214296 0.661932 BFGS: 496 16:07:03 -736.229530 0.648784 BFGS: 497 16:07:03 -736.245582 0.609072 BFGS: 498 16:07:03 -736.260936 0.568931 BFGS: 499 16:07:03 -736.273035 0.573691 BFGS: 500 16:07:03 -736.281515 0.587265 BFGS: 501 16:07:03 -736.294094 0.682491 BFGS: 502 16:07:04 -736.306313 0.698876 BFGS: 503 16:07:04 -736.319893 0.661950 BFGS: 504 16:07:04 -736.330205 0.620839 BFGS: 505 16:07:04 -736.338411 0.598070 BFGS: 506 16:07:04 -736.345967 0.571831 BFGS: 507 16:07:04 -736.352019 0.554391 BFGS: 508 16:07:05 -736.356745 0.548600 BFGS: 509 16:07:05 -736.360831 0.550085 BFGS: 510 16:07:05 -736.365224 0.552641 BFGS: 511 16:07:05 -736.370282 0.551233 BFGS: 512 16:07:05 -736.375155 0.542981 BFGS: 513 16:07:06 -736.378616 0.532011 BFGS: 514 16:07:06 -736.381042 0.532267 BFGS: 515 16:07:06 -736.383035 0.527749 BFGS: 516 16:07:06 -736.384811 0.520584 BFGS: 517 16:07:06 -736.386266 0.525126 BFGS: 518 16:07:06 -736.387553 0.529411 BFGS: 519 16:07:07 -736.388832 0.530400 BFGS: 520 16:07:07 -736.390246 0.527292 BFGS: 521 16:07:07 -736.391574 0.540525 BFGS: 522 16:07:07 -736.392735 0.549180 BFGS: 523 16:07:07 -736.393619 0.548328 BFGS: 524 16:07:07 -736.394407 0.542706 BFGS: 525 16:07:07 -736.394968 0.534822 BFGS: 526 16:07:08 -736.395544 0.528096 BFGS: 527 16:07:08 -736.395813 0.527167 BFGS: 528 16:07:08 -736.396837 0.531076 BFGS: 529 16:07:08 -736.397190 0.533022 BFGS: 530 16:07:08 -736.397690 0.532827 BFGS: 531 16:07:08 -736.398049 0.528590 BFGS: 532 16:07:09 -736.398528 0.518423 BFGS: 533 16:07:09 -736.398918 0.520942 BFGS: 534 16:07:09 -736.399230 0.526688 BFGS: 535 16:07:09 -736.399524 0.532641 BFGS: 536 16:07:09 -736.399968 0.539825 BFGS: 537 16:07:09 -736.400628 0.546926 BFGS: 538 16:07:09 -736.401489 0.551242 BFGS: 539 16:07:10 -736.402541 0.550924 BFGS: 540 16:07:10 -736.404125 0.546171 BFGS: 541 16:07:10 -736.407287 0.544191 BFGS: 542 16:07:10 -736.414586 0.550416 BFGS: 543 16:07:10 -736.427695 0.581295 BFGS: 544 16:07:10 -736.444957 0.620683 BFGS: 545 16:07:11 -736.466073 0.649182 BFGS: 546 16:07:11 -736.490313 0.669245 BFGS: 547 16:07:11 -736.516888 0.682674 BFGS: 548 16:07:11 -736.545025 0.690821 BFGS: 549 16:07:11 -736.574006 0.694745 BFGS: 550 16:07:11 -736.603210 0.695297 BFGS: 551 16:07:12 -736.632138 0.693164 BFGS: 552 16:07:12 -736.660429 0.688889 BFGS: 553 16:07:12 -736.687852 0.682893 BFGS: 554 16:07:12 -736.714279 0.675488 BFGS: 555 16:07:12 -736.739666 0.671921 BFGS: 556 16:07:12 -736.764019 0.678884 BFGS: 557 16:07:12 -736.787375 0.682621 BFGS: 558 16:07:13 -736.809787 0.683289 BFGS: 559 16:07:13 -736.831314 0.681024 BFGS: 560 16:07:13 -736.852010 0.675934 BFGS: 561 16:07:13 -736.871924 0.668106 BFGS: 562 16:07:13 -736.891097 0.657602 BFGS: 563 16:07:14 -736.909559 0.644462 BFGS: 564 16:07:14 -736.927333 0.628706 BFGS: 565 16:07:14 -736.944428 0.610330 BFGS: 566 16:07:14 -736.960845 0.589309 BFGS: 567 16:07:14 -736.976574 0.588663 BFGS: 568 16:07:15 -736.991594 0.590010 BFGS: 569 16:07:15 -737.005873 0.588264 BFGS: 570 16:07:15 -737.019365 0.583136 BFGS: 571 16:07:15 -737.032011 0.574237 BFGS: 572 16:07:15 -737.043732 0.561012 BFGS: 573 16:07:16 -737.054427 0.542614 BFGS: 574 16:07:16 -737.063962 0.517617 BFGS: 575 16:07:16 -737.072142 0.483174 BFGS: 576 16:07:16 -737.078641 0.431389 BFGS: 577 16:07:16 -737.081789 0.428425 BFGS: 578 16:07:17 -737.084425 0.441938 BFGS: 579 16:07:17 -737.087159 0.424519 BFGS: 580 16:07:17 -737.088201 0.387677 BFGS: 581 16:07:17 -737.088528 0.362821 BFGS: 582 16:07:17 -737.088780 0.339577 BFGS: 583 16:07:17 -737.089058 0.317287 BFGS: 584 16:07:18 -737.089392 0.297918 BFGS: 585 16:07:18 -737.089609 0.294457 BFGS: 586 16:07:18 -737.089699 0.300797 BFGS: 587 16:07:18 -737.089737 0.307184 BFGS: 588 16:07:18 -737.089754 0.312913 BFGS: 589 16:07:19 -737.089760 0.315168 BFGS: 590 16:07:19 -737.089766 0.318338 BFGS: 591 16:07:19 -737.089769 0.318748 BFGS: 592 16:07:19 -737.089777 0.318800 BFGS: 593 16:07:19 -737.089787 0.318007 BFGS: 594 16:07:19 -737.089817 0.315794 BFGS: 595 16:07:20 -737.089885 0.311881 BFGS: 596 16:07:20 -737.090068 0.304664 BFGS: 597 16:07:20 -737.090535 0.292155 BFGS: 598 16:07:20 -737.091748 0.276252 BFGS: 599 16:07:20 -737.094826 0.291104 BFGS: 600 16:07:20 -737.102340 0.317345 BFGS: 601 16:07:20 -737.113620 0.351461 BFGS: 602 16:07:21 -737.127742 0.361532 BFGS: 603 16:07:21 -737.143887 0.350022 BFGS: 604 16:07:21 -737.161147 0.317801 BFGS: 605 16:07:21 -737.178049 0.263626 BFGS: 606 16:07:21 -737.192171 0.182922 BFGS: 607 16:07:22 -737.198158 0.198430 BFGS: 608 16:07:22 -737.198615 0.199059 BFGS: 609 16:07:22 -737.198962 0.198624 BFGS: 610 16:07:22 -737.199032 0.198467 BFGS: 611 16:07:22 -737.199216 0.198478 BFGS: 612 16:07:22 -737.199299 0.198798 BFGS: 613 16:07:23 -737.199506 0.199608 BFGS: 614 16:07:23 -737.199824 0.200246 BFGS: 615 16:07:23 -737.200691 0.200525 BFGS: 616 16:07:23 -737.202744 0.198628 BFGS: 617 16:07:23 -737.207622 0.190083 BFGS: 618 16:07:23 -737.215112 0.220173 BFGS: 619 16:07:23 -737.223977 0.243808 BFGS: 620 16:07:24 -737.232357 0.245029 BFGS: 621 16:07:24 -737.240260 0.231835 BFGS: 622 16:07:24 -737.247492 0.208416 BFGS: 623 16:07:24 -737.253823 0.177399 BFGS: 624 16:07:24 -737.259038 0.140529 BFGS: 625 16:07:24 -737.262951 0.098908 BFGS: 626 16:07:24 -737.265404 0.053005 BFGS: 627 16:07:25 -737.266239 0.003549 BFGS: 628 16:07:25 -737.266244 0.002024 BFGS: 629 16:07:25 -737.266246 0.000063 BFGS: 630 16:07:25 -737.266246 0.000010 BFGS: 631 16:07:25 -737.266246 0.000002 BFGS: 632 16:07:25 -737.266246 0.000001 BFGS: 633 16:07:25 -737.266246 0.000000 BFGS: 634 16:07:26 -737.266246 0.000000 BFGS: 635 16:07:26 -737.266246 0.000000 BFGS: 636 16:07:26 -737.266246 0.000000 BFGS: 637 16:07:26 -737.266246 0.000000 Minimization converged after 637 steps. Maximum force component: 5.431527783095192e-09 eV/Angstrom Maximum stress component: 5.096782129228271e-11 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 5.98779153e-01 9.65400382e-02] [0.00000000e+00 4.01220847e-01 9.65400382e-02] [2.05590363e-33 5.98779153e-01 9.03459962e-01] [2.22450551e-34 4.01220847e-01 9.03459962e-01] [5.00000000e-01 9.87791535e-02 5.96540038e-01] [5.00000000e-01 9.01220847e-01 5.96540038e-01] [5.00000000e-01 9.87791535e-02 4.03459962e-01] [5.00000000e-01 9.01220847e-01 4.03459962e-01] [6.61284991e-01 9.00242846e-01 1.94349764e-16] [3.38715009e-01 9.97571537e-02 1.94349764e-16] [3.38715009e-01 9.00242846e-01 1.94349764e-16] [6.61284991e-01 9.97571537e-02 1.94349764e-16] [1.61284991e-01 4.00242846e-01 5.00000000e-01] [8.38715009e-01 5.99757154e-01 5.00000000e-01] [8.38715009e-01 4.00242846e-01 5.00000000e-01] [1.61284991e-01 5.99757154e-01 5.00000000e-01] [9.43185629e-01 0.00000000e+00 4.03829357e-01] [5.68143711e-02 0.00000000e+00 4.03829357e-01] [5.68143711e-02 0.00000000e+00 5.96170643e-01] [9.43185629e-01 0.00000000e+00 5.96170643e-01] [4.43185629e-01 5.00000000e-01 9.03829357e-01] [5.56814371e-01 5.00000000e-01 9.03829357e-01] [5.56814371e-01 5.00000000e-01 9.61706433e-02] [4.43185629e-01 5.00000000e-01 9.61706433e-02] [2.88700670e-01 3.96711730e-01 7.93280349e-01] [7.11299330e-01 6.03288270e-01 7.93280349e-01] [7.11299330e-01 3.96711730e-01 2.06719651e-01] [2.88700670e-01 6.03288270e-01 2.06719651e-01] [7.88700670e-01 8.96711730e-01 2.93280349e-01] [2.11299330e-01 1.03288270e-01 2.93280349e-01] [2.11299330e-01 8.96711730e-01 7.06719651e-01] [7.88700670e-01 1.03288270e-01 7.06719651e-01] [7.11299330e-01 6.03288270e-01 2.06719651e-01] [2.88700670e-01 3.96711730e-01 2.06719651e-01] [2.88700670e-01 6.03288270e-01 7.93280349e-01] [7.11299330e-01 3.96711730e-01 7.93280349e-01] [2.11299330e-01 1.03288270e-01 7.06719651e-01] [7.88700670e-01 8.96711730e-01 7.06719651e-01] [7.88700670e-01 1.03288270e-01 2.93280349e-01] [2.11299330e-01 8.96711730e-01 2.93280349e-01] [3.80474622e-01 3.36538209e-01 9.00713778e-01] [6.19525378e-01 6.63461791e-01 9.00713778e-01] [6.19525378e-01 3.36538209e-01 9.92862223e-02] [3.80474622e-01 6.63461791e-01 9.92862223e-02] [8.80474622e-01 8.36538209e-01 4.00713778e-01] [1.19525378e-01 1.63461791e-01 4.00713778e-01] [1.19525378e-01 8.36538209e-01 5.99286222e-01] [8.80474622e-01 1.63461791e-01 5.99286222e-01] [6.19525378e-01 6.63461791e-01 9.92862223e-02] [3.80474622e-01 3.36538209e-01 9.92862223e-02] [3.80474622e-01 6.63461791e-01 9.00713778e-01] [6.19525378e-01 3.36538209e-01 9.00713778e-01] [1.19525378e-01 1.63461791e-01 5.99286222e-01] [8.80474622e-01 8.36538209e-01 5.99286222e-01] [8.80474622e-01 1.63461791e-01 4.00713778e-01] [1.19525378e-01 8.36538209e-01 4.00713778e-01] [2.54909891e-01 3.04241156e-01 6.18365971e-01] [7.45090109e-01 6.95758844e-01 6.18365971e-01] [7.45090109e-01 3.04241156e-01 3.81634029e-01] [2.54909891e-01 6.95758844e-01 3.81634029e-01] [7.54909891e-01 8.04241156e-01 1.18365971e-01] [2.45090109e-01 1.95758844e-01 1.18365971e-01] [2.45090109e-01 8.04241156e-01 8.81634029e-01] [7.54909891e-01 1.95758844e-01 8.81634029e-01] [7.45090109e-01 6.95758844e-01 3.81634029e-01] [2.54909891e-01 3.04241156e-01 3.81634029e-01] [2.54909891e-01 6.95758844e-01 6.18365971e-01] [7.45090109e-01 3.04241156e-01 6.18365971e-01] [2.45090109e-01 1.95758844e-01 8.81634029e-01] [7.54909891e-01 8.04241156e-01 8.81634029e-01] [7.54909891e-01 1.95758844e-01 1.18365971e-01] [2.45090109e-01 8.04241156e-01 1.18365971e-01] [4.37588017e-01 1.58431964e-01 8.82290576e-01] [5.62411983e-01 8.41568036e-01 8.82290576e-01] [5.62411983e-01 1.58431964e-01 1.17709424e-01] [4.37588017e-01 8.41568036e-01 1.17709424e-01] [9.37588017e-01 6.58431964e-01 3.82290576e-01] [6.24119828e-02 3.41568036e-01 3.82290576e-01] [6.24119828e-02 6.58431964e-01 6.17709424e-01] [9.37588017e-01 3.41568036e-01 6.17709424e-01] [5.62411983e-01 8.41568036e-01 1.17709424e-01] [4.37588017e-01 1.58431964e-01 1.17709424e-01] [4.37588017e-01 8.41568036e-01 8.82290576e-01] [5.62411983e-01 1.58431964e-01 8.82290576e-01] [6.24119828e-02 3.41568036e-01 6.17709424e-01] [9.37588017e-01 6.58431964e-01 6.17709424e-01] [9.37588017e-01 3.41568036e-01 3.82290576e-01] [6.24119828e-02 6.58431964e-01 3.82290576e-01] [3.08885988e-01 1.04100575e-01 5.97597522e-01] [6.91114012e-01 8.95899425e-01 5.97597522e-01] [6.91114012e-01 1.04100575e-01 4.02402478e-01] [3.08885988e-01 8.95899425e-01 4.02402478e-01] [8.08885988e-01 6.04100575e-01 9.75975221e-02] [1.91114012e-01 3.95899425e-01 9.75975221e-02] [1.91114012e-01 6.04100575e-01 9.02402478e-01] [8.08885988e-01 3.95899425e-01 9.02402478e-01] [6.91114012e-01 8.95899425e-01 4.02402478e-01] [3.08885988e-01 1.04100575e-01 4.02402478e-01] [3.08885988e-01 8.95899425e-01 5.97597522e-01] [6.91114012e-01 1.04100575e-01 5.97597522e-01] [1.91114012e-01 3.95899425e-01 9.02402478e-01] [8.08885988e-01 6.04100575e-01 9.02402478e-01] [8.08885988e-01 3.95899425e-01 9.75975221e-02] [1.91114012e-01 6.04100575e-01 9.75975221e-02] [4.06284058e-01 9.83760348e-02 7.00975226e-01] [5.93715942e-01 9.01623965e-01 7.00975226e-01] [5.93715942e-01 9.83760348e-02 2.99024774e-01] [4.06284058e-01 9.01623965e-01 2.99024774e-01] [9.06284058e-01 5.98376035e-01 2.00975226e-01] [9.37159420e-02 4.01623965e-01 2.00975226e-01] [9.37159420e-02 5.98376035e-01 7.99024774e-01] [9.06284058e-01 4.01623965e-01 7.99024774e-01] [5.93715942e-01 9.01623965e-01 2.99024774e-01] [4.06284058e-01 9.83760348e-02 2.99024774e-01] [4.06284058e-01 9.01623965e-01 7.00975226e-01] [5.93715942e-01 9.83760348e-02 7.00975226e-01] [9.37159420e-02 4.01623965e-01 7.99024774e-01] [9.06284058e-01 5.98376035e-01 7.99024774e-01] [9.06284058e-01 4.01623965e-01 2.00975226e-01] [9.37159420e-02 5.98376035e-01 2.00975226e-01]] cellpar = Cell([[14.477873130556933, 0.0, 0.0], [0.0, 8.298603416540594, 2.6949958696827207e-33], [0.0, 2.0731594997382474e-31, 8.499898886569534]]) forces = [[ 0.00000000e+00 1.79671033e-09 -5.09475251e-09] [ 0.00000000e+00 -1.79671033e-09 -5.09475251e-09] [ 0.00000000e+00 1.79671033e-09 5.09475251e-09] [ 0.00000000e+00 -1.79671033e-09 5.09475251e-09] [ 0.00000000e+00 1.79671033e-09 -5.09475251e-09] [ 0.00000000e+00 -1.79671033e-09 -5.09475251e-09] [ 0.00000000e+00 1.79671033e-09 5.09475251e-09] [ 0.00000000e+00 -1.79671033e-09 5.09475251e-09] [-1.80583969e-09 -2.36984072e-09 -7.69612744e-43] [ 1.80583969e-09 2.36984072e-09 7.69612744e-43] [ 1.80583969e-09 -2.36984072e-09 -1.67630948e-30] [-1.80583969e-09 2.36984072e-09 -3.35261896e-30] [-1.80583969e-09 -2.36984072e-09 -7.69612744e-43] [ 1.80583969e-09 2.36984072e-09 7.69612744e-43] [ 1.80583969e-09 -2.36984072e-09 -1.67630948e-30] [-1.80583969e-09 2.36984072e-09 -3.35261896e-30] [ 5.43152778e-09 -7.13059015e-41 -2.92352302e-09] [-5.43152778e-09 -7.13059015e-41 -2.92352302e-09] [-5.43152778e-09 7.13059015e-41 2.92352302e-09] [ 5.43152778e-09 7.13059015e-41 2.92352302e-09] [ 5.43152778e-09 -7.13059015e-41 -2.92352302e-09] [-5.43152778e-09 -7.13059015e-41 -2.92352302e-09] [-5.43152778e-09 7.13059015e-41 2.92352302e-09] [ 5.43152778e-09 7.13059015e-41 2.92352302e-09] [-1.00646936e-10 2.63994472e-09 -8.04278918e-10] [ 1.00646936e-10 -2.63994472e-09 -8.04278918e-10] [ 1.00646936e-10 2.63994472e-09 8.04278918e-10] [-1.00646936e-10 -2.63994472e-09 8.04278918e-10] [-1.00646936e-10 2.63994472e-09 -8.04278918e-10] [ 1.00646936e-10 -2.63994472e-09 -8.04278918e-10] [ 1.00646936e-10 2.63994472e-09 8.04278918e-10] [-1.00646936e-10 -2.63994472e-09 8.04278918e-10] [ 1.00646936e-10 -2.63994472e-09 8.04278918e-10] [-1.00646936e-10 2.63994472e-09 8.04278918e-10] [-1.00646936e-10 -2.63994472e-09 -8.04278918e-10] [ 1.00646936e-10 2.63994472e-09 -8.04278918e-10] [ 1.00646936e-10 -2.63994472e-09 8.04278918e-10] [-1.00646936e-10 2.63994472e-09 8.04278918e-10] [-1.00646936e-10 -2.63994472e-09 -8.04278918e-10] [ 1.00646936e-10 2.63994472e-09 -8.04278918e-10] [ 5.48862761e-10 -2.12962279e-10 -7.11582755e-10] [-5.48862761e-10 2.12962279e-10 -7.11582755e-10] [-5.48862761e-10 -2.12962279e-10 7.11582755e-10] [ 5.48862761e-10 2.12962279e-10 7.11582755e-10] [ 5.48862761e-10 -2.12962279e-10 -7.11582755e-10] [-5.48862761e-10 2.12962279e-10 -7.11582755e-10] [-5.48862761e-10 -2.12962279e-10 7.11582755e-10] [ 5.48862761e-10 2.12962279e-10 7.11582755e-10] [-5.48862761e-10 2.12962279e-10 7.11582755e-10] [ 5.48862761e-10 -2.12962279e-10 7.11582755e-10] [ 5.48862761e-10 2.12962279e-10 -7.11582755e-10] [-5.48862761e-10 -2.12962279e-10 -7.11582755e-10] [-5.48862761e-10 2.12962279e-10 7.11582755e-10] [ 5.48862761e-10 -2.12962279e-10 7.11582755e-10] [ 5.48862761e-10 2.12962279e-10 -7.11582755e-10] [-5.48862761e-10 -2.12962279e-10 -7.11582755e-10] [ 1.45852853e-09 1.84739485e-09 1.02766234e-09] [-1.45852853e-09 -1.84739485e-09 1.02766234e-09] [-1.45852853e-09 1.84739485e-09 -1.02766234e-09] [ 1.45852853e-09 -1.84739485e-09 -1.02766234e-09] [ 1.45852853e-09 1.84739485e-09 1.02766234e-09] [-1.45852853e-09 -1.84739485e-09 1.02766234e-09] [-1.45852853e-09 1.84739485e-09 -1.02766234e-09] [ 1.45852853e-09 -1.84739485e-09 -1.02766234e-09] [-1.45852853e-09 -1.84739485e-09 -1.02766234e-09] [ 1.45852853e-09 1.84739485e-09 -1.02766234e-09] [ 1.45852853e-09 -1.84739485e-09 1.02766234e-09] [-1.45852853e-09 1.84739485e-09 1.02766234e-09] [-1.45852853e-09 -1.84739485e-09 -1.02766234e-09] [ 1.45852853e-09 1.84739485e-09 -1.02766234e-09] [ 1.45852853e-09 -1.84739485e-09 1.02766234e-09] [-1.45852853e-09 1.84739485e-09 1.02766234e-09] [-3.53745822e-09 1.31620363e-09 -2.20438191e-09] [ 3.53745822e-09 -1.31620363e-09 -2.20438191e-09] [ 3.53745822e-09 1.31620363e-09 2.20438191e-09] [-3.53745822e-09 -1.31620363e-09 2.20438191e-09] [-3.53745822e-09 1.31620363e-09 -2.20438191e-09] [ 3.53745822e-09 -1.31620363e-09 -2.20438191e-09] [ 3.53745822e-09 1.31620363e-09 2.20438191e-09] [-3.53745822e-09 -1.31620363e-09 2.20438191e-09] [ 3.53745822e-09 -1.31620363e-09 2.20438191e-09] [-3.53745822e-09 1.31620363e-09 2.20438191e-09] [-3.53745822e-09 -1.31620363e-09 -2.20438191e-09] [ 3.53745822e-09 1.31620363e-09 -2.20438191e-09] [ 3.53745822e-09 -1.31620363e-09 2.20438191e-09] [-3.53745822e-09 1.31620363e-09 2.20438191e-09] [-3.53745822e-09 -1.31620363e-09 -2.20438191e-09] [ 3.53745822e-09 1.31620363e-09 -2.20438191e-09] [ 7.31193084e-10 -5.32163626e-10 1.74492910e-09] [-7.31193084e-10 5.32163626e-10 1.74492910e-09] [-7.31193084e-10 -5.32163626e-10 -1.74492910e-09] [ 7.31193084e-10 5.32163626e-10 -1.74492910e-09] [ 7.31193084e-10 -5.32163626e-10 1.74492910e-09] [-7.31193084e-10 5.32163626e-10 1.74492910e-09] [-7.31193084e-10 -5.32163626e-10 -1.74492910e-09] [ 7.31193084e-10 5.32163626e-10 -1.74492910e-09] [-7.31193084e-10 5.32163626e-10 -1.74492910e-09] [ 7.31193084e-10 -5.32163626e-10 -1.74492910e-09] [ 7.31193084e-10 5.32163626e-10 1.74492910e-09] [-7.31193084e-10 -5.32163626e-10 1.74492910e-09] [-7.31193084e-10 5.32163626e-10 -1.74492910e-09] [ 7.31193084e-10 -5.32163626e-10 -1.74492910e-09] [ 7.31193084e-10 5.32163626e-10 1.74492910e-09] [-7.31193084e-10 -5.32163626e-10 1.74492910e-09] [-2.71298611e-10 1.15074737e-09 6.32710037e-10] [ 2.71298611e-10 -1.15074737e-09 6.32710037e-10] [ 2.71298611e-10 1.15074737e-09 -6.32710037e-10] [-2.71298611e-10 -1.15074737e-09 -6.32710037e-10] [-2.71298611e-10 1.15074737e-09 6.32710037e-10] [ 2.71298611e-10 -1.15074737e-09 6.32710037e-10] [ 2.71298611e-10 1.15074737e-09 -6.32710037e-10] [-2.71298611e-10 -1.15074737e-09 -6.32710037e-10] [ 2.71298611e-10 -1.15074737e-09 -6.32710037e-10] [-2.71298611e-10 1.15074737e-09 -6.32710037e-10] [-2.71298611e-10 -1.15074737e-09 6.32710037e-10] [ 2.71298611e-10 1.15074737e-09 6.32710037e-10] [ 2.71298611e-10 -1.15074737e-09 -6.32710037e-10] [-2.71298611e-10 1.15074737e-09 -6.32710037e-10] [-2.71298611e-10 -1.15074737e-09 6.32710037e-10] [ 2.71298611e-10 1.15074737e-09 6.32710037e-10]] stress = [ 4.51965429e-11 -5.09678213e-11 -2.55278802e-12 1.17780489e-42 0.00000000e+00 0.00000000e+00] energy per atom = -6.1438853800359485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0