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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 17:13:11 709.869851 136.835197 BFGS: 1 17:13:11 499.232550 63.181532 BFGS: 2 17:13:11 347.140972 52.427211 BFGS: 3 17:13:11 191.310498 33.675874 BFGS: 4 17:13:11 92.376588 54.854652 BFGS: 5 17:13:12 0.527672 35.275661 BFGS: 6 17:13:12 -81.941114 30.878334 BFGS: 7 17:13:12 -150.791485 32.127376 BFGS: 8 17:13:12 -214.022658 29.481115 BFGS: 9 17:13:12 -282.157134 28.964540 BFGS: 10 17:13:13 -340.607999 28.979384 BFGS: 11 17:13:13 -388.016137 21.841314 BFGS: 12 17:13:13 -431.730136 18.667705 BFGS: 13 17:13:13 -467.769545 17.838011 BFGS: 14 17:13:13 -501.875825 15.490214 BFGS: 15 17:13:14 -530.272466 15.090509 BFGS: 16 17:13:14 -560.310900 12.912666 BFGS: 17 17:13:14 -584.678194 11.385342 BFGS: 18 17:13:14 -603.429878 10.476383 BFGS: 19 17:13:14 -620.511530 9.248062 BFGS: 20 17:13:14 -633.852149 8.744128 BFGS: 21 17:13:15 -644.929496 7.384335 BFGS: 22 17:13:15 -653.577182 6.296533 BFGS: 23 17:13:15 -659.637056 5.640191 BFGS: 24 17:13:15 -663.878762 4.939844 BFGS: 25 17:13:15 -666.577695 4.051677 BFGS: 26 17:13:16 -668.065216 2.990801 BFGS: 27 17:13:16 -668.956770 2.396573 BFGS: 28 17:13:16 -669.771785 2.450183 BFGS: 29 17:13:16 -670.532116 2.482682 BFGS: 30 17:13:16 -671.241901 2.507381 BFGS: 31 17:13:17 -671.911180 2.527978 BFGS: 32 17:13:17 -672.548659 2.545369 BFGS: 33 17:13:17 -673.160263 2.559530 BFGS: 34 17:13:17 -673.749475 2.570040 BFGS: 35 17:13:17 -674.317530 2.576208 BFGS: 36 17:13:17 -674.863589 2.577410 BFGS: 37 17:13:18 -675.385386 2.573382 BFGS: 38 17:13:18 -675.880378 2.564337 BFGS: 39 17:13:18 -676.346810 2.550929 BFGS: 40 17:13:18 -676.784249 2.534110 BFGS: 41 17:13:18 -677.193588 2.514958 BFGS: 42 17:13:19 -677.576722 2.494542 BFGS: 43 17:13:19 -677.936148 2.473807 BFGS: 44 17:13:19 -678.274612 2.453503 BFGS: 45 17:13:19 -678.594853 2.434152 BFGS: 46 17:13:19 -678.899443 2.416062 BFGS: 47 17:13:20 -679.190693 2.399369 BFGS: 48 17:13:20 -679.470616 2.384087 BFGS: 49 17:13:20 -679.740919 2.370148 BFGS: 50 17:13:20 -680.003020 2.357444 BFGS: 51 17:13:20 -680.258084 2.345845 BFGS: 52 17:13:20 -680.507057 2.335217 BFGS: 53 17:13:21 -680.750705 2.325429 BFGS: 54 17:13:21 -680.989648 2.316361 BFGS: 55 17:13:21 -681.224387 2.307905 BFGS: 56 17:13:21 -681.455333 2.299964 BFGS: 57 17:13:21 -681.682821 2.292454 BFGS: 58 17:13:22 -681.907128 2.285302 BFGS: 59 17:13:22 -682.128484 2.278448 BFGS: 60 17:13:22 -682.347081 2.271838 BFGS: 61 17:13:22 -682.563082 2.265428 BFGS: 62 17:13:22 -682.776623 2.259180 BFGS: 63 17:13:23 -682.987819 2.253064 BFGS: 64 17:13:23 -683.196769 2.247053 BFGS: 65 17:13:23 -683.403557 2.241126 BFGS: 66 17:13:23 -683.608254 2.235266 BFGS: 67 17:13:23 -683.810924 2.229457 BFGS: 68 17:13:24 -684.011620 2.223688 BFGS: 69 17:13:24 -684.210391 2.217949 BFGS: 70 17:13:24 -684.407279 2.212230 BFGS: 71 17:13:25 -684.602345 2.205970 BFGS: 72 17:13:25 -684.798587 2.193215 BFGS: 73 17:13:25 -685.005833 2.178838 BFGS: 74 17:13:25 -685.270646 2.159893 BFGS: 75 17:13:25 -685.631235 2.137042 BFGS: 76 17:13:26 -685.877547 2.120294 BFGS: 77 17:13:26 -686.131743 2.107510 BFGS: 78 17:13:26 -686.410889 2.092365 BFGS: 79 17:13:26 -687.014279 2.540138 BFGS: 80 17:13:27 -687.337429 2.593527 BFGS: 81 17:13:27 -687.650010 2.635092 BFGS: 82 17:13:27 -687.945329 2.670114 BFGS: 83 17:13:27 -688.365116 2.724504 BFGS: 84 17:13:28 -688.757181 2.847969 BFGS: 85 17:13:28 -689.136532 2.933342 BFGS: 86 17:13:28 -689.498720 2.983456 BFGS: 87 17:13:28 -689.843316 3.004845 BFGS: 88 17:13:29 -690.170759 3.003952 BFGS: 89 17:13:29 -690.482072 2.986512 BFGS: 90 17:13:29 -690.778541 2.957278 BFGS: 91 17:13:29 -691.061551 2.920011 BFGS: 92 17:13:29 -691.332472 2.877587 BFGS: 93 17:13:30 -691.592592 2.832136 BFGS: 94 17:13:30 -691.843091 2.785200 BFGS: 95 17:13:30 -692.085025 2.737862 BFGS: 96 17:13:30 -692.319324 2.690866 BFGS: 97 17:13:31 -692.546805 2.644704 BFGS: 98 17:13:31 -692.768180 2.599688 BFGS: 99 17:13:31 -692.984066 2.556003 BFGS: 100 17:13:31 -693.194999 2.513743 BFGS: 101 17:13:32 -693.401443 2.472944 BFGS: 102 17:13:32 -693.603802 2.433602 BFGS: 103 17:13:32 -693.802428 2.395686 BFGS: 104 17:13:32 -693.997627 2.359150 BFGS: 105 17:13:32 -694.189668 2.334479 BFGS: 106 17:13:33 -694.378786 2.346615 BFGS: 107 17:13:33 -694.565189 2.356104 BFGS: 108 17:13:33 -694.749060 2.363202 BFGS: 109 17:13:33 -694.930562 2.368135 BFGS: 110 17:13:34 -695.109841 2.371112 BFGS: 111 17:13:34 -695.287027 2.372322 BFGS: 112 17:13:34 -695.462237 2.371936 BFGS: 113 17:13:34 -695.635578 2.370111 BFGS: 114 17:13:35 -695.807146 2.366989 BFGS: 115 17:13:35 -695.977031 2.362700 BFGS: 116 17:13:35 -696.145313 2.357364 BFGS: 117 17:13:35 -696.312069 2.351088 BFGS: 118 17:13:35 -696.477369 2.343974 BFGS: 119 17:13:36 -696.641280 2.336112 BFGS: 120 17:13:36 -696.803866 2.327586 BFGS: 121 17:13:36 -696.965188 2.318474 BFGS: 122 17:13:36 -697.125305 2.308847 BFGS: 123 17:13:37 -697.284277 2.298771 BFGS: 124 17:13:37 -697.442161 2.288308 BFGS: 125 17:13:37 -697.599016 2.277515 BFGS: 126 17:13:37 -697.754902 2.266448 BFGS: 127 17:13:37 -697.909881 2.255160 BFGS: 128 17:13:38 -698.064016 2.243703 BFGS: 129 17:13:38 -698.217374 2.232133 BFGS: 130 17:13:38 -698.370021 2.220508 BFGS: 131 17:13:38 -698.522027 2.208892 BFGS: 132 17:13:39 -698.673458 2.197362 BFGS: 133 17:13:39 -698.824377 2.186009 BFGS: 134 17:13:39 -698.974840 2.174942 BFGS: 135 17:13:39 -699.124865 2.164216 BFGS: 136 17:13:40 -699.274450 2.153828 BFGS: 137 17:13:40 -699.423598 2.143778 BFGS: 138 17:13:40 -699.572307 2.134052 BFGS: 139 17:13:41 -699.720580 2.124635 BFGS: 140 17:13:41 -699.868415 2.115506 BFGS: 141 17:13:41 -700.015812 2.106647 BFGS: 142 17:13:41 -700.162772 2.098040 BFGS: 143 17:13:41 -700.309292 2.089667 BFGS: 144 17:13:42 -700.455372 2.081513 BFGS: 145 17:13:42 -700.601011 2.073564 BFGS: 146 17:13:42 -700.746206 2.065808 BFGS: 147 17:13:42 -700.890957 2.058232 BFGS: 148 17:13:43 -701.035262 2.050828 BFGS: 149 17:13:43 -701.179118 2.043586 BFGS: 150 17:13:43 -701.322526 2.036498 BFGS: 151 17:13:43 -701.465482 2.029556 BFGS: 152 17:13:44 -701.607986 2.022756 BFGS: 153 17:13:44 -701.750035 2.016090 BFGS: 154 17:13:44 -701.891629 2.009553 BFGS: 155 17:13:44 -702.032765 2.003141 BFGS: 156 17:13:44 -702.173444 1.996850 BFGS: 157 17:13:45 -702.313662 1.990676 BFGS: 158 17:13:45 -702.453420 1.984615 BFGS: 159 17:13:45 -702.592717 1.978663 BFGS: 160 17:13:45 -702.731550 1.972819 BFGS: 161 17:13:46 -702.869921 1.967078 BFGS: 162 17:13:46 -703.007827 1.961438 BFGS: 163 17:13:46 -703.145269 1.955897 BFGS: 164 17:13:46 -703.282245 1.950453 BFGS: 165 17:13:47 -703.418757 1.945102 BFGS: 166 17:13:47 -703.554802 1.939843 BFGS: 167 17:13:47 -703.690382 1.934674 BFGS: 168 17:13:47 -703.825496 1.929592 BFGS: 169 17:13:48 -703.960144 1.924596 BFGS: 170 17:13:48 -704.094327 1.919683 BFGS: 171 17:13:48 -704.228043 1.914853 BFGS: 172 17:13:48 -704.361295 1.910101 BFGS: 173 17:13:48 -704.494081 1.905428 BFGS: 174 17:13:49 -704.626402 1.900831 BFGS: 175 17:13:49 -704.758259 1.896308 BFGS: 176 17:13:49 -704.889652 1.891857 BFGS: 177 17:13:49 -705.020582 1.887477 BFGS: 178 17:13:49 -705.151048 1.883166 BFGS: 179 17:13:50 -705.281051 1.878921 BFGS: 180 17:13:50 -705.410592 1.874742 BFGS: 181 17:13:50 -705.539671 1.870625 BFGS: 182 17:13:50 -705.668289 1.866570 BFGS: 183 17:13:51 -705.796445 1.862575 BFGS: 184 17:13:51 -705.924140 1.858637 BFGS: 185 17:13:51 -706.051374 1.854755 BFGS: 186 17:13:51 -706.178148 1.850927 BFGS: 187 17:13:52 -706.304461 1.847151 BFGS: 188 17:13:52 -706.430314 1.843425 BFGS: 189 17:13:52 -706.555706 1.839748 BFGS: 190 17:13:52 -706.680637 1.836118 BFGS: 191 17:13:52 -706.805106 1.832531 BFGS: 192 17:13:53 -706.929114 1.828988 BFGS: 193 17:13:53 -707.052658 1.825485 BFGS: 194 17:13:53 -707.175739 1.822022 BFGS: 195 17:13:53 -707.298356 1.818595 BFGS: 196 17:13:54 -707.420506 1.815203 BFGS: 197 17:13:54 -707.542189 1.811844 BFGS: 198 17:13:54 -707.663402 1.808517 BFGS: 199 17:13:54 -707.784144 1.805218 BFGS: 200 17:13:54 -707.904412 1.801947 BFGS: 201 17:13:55 -708.024204 1.798700 BFGS: 202 17:13:55 -708.143518 1.795477 BFGS: 203 17:13:55 -708.262348 1.792275 BFGS: 204 17:13:55 -708.380693 1.789092 BFGS: 205 17:13:56 -708.498559 1.785925 BFGS: 206 17:13:56 -708.617535 1.782965 BFGS: 207 17:13:56 -708.777763 1.827276 BFGS: 208 17:13:56 -709.016094 2.115975 BFGS: 209 17:13:56 -709.332070 1.998691 BFGS: 210 17:13:57 -709.700427 1.804802 BFGS: 211 17:13:57 -709.924503 1.703466 BFGS: 212 17:13:57 -710.108978 1.649158 BFGS: 213 17:13:57 -710.279699 1.609787 BFGS: 214 17:13:58 -710.442801 1.577798 BFGS: 215 17:13:58 -710.600671 1.550076 BFGS: 216 17:13:58 -710.754495 1.525263 BFGS: 217 17:13:58 -710.904968 1.502629 BFGS: 218 17:13:59 -711.052540 1.481744 BFGS: 219 17:13:59 -711.197522 1.462317 BFGS: 220 17:13:59 -711.340148 1.444141 BFGS: 221 17:13:59 -711.480595 1.427055 BFGS: 222 17:14:00 -711.619000 1.410930 BFGS: 223 17:14:00 -711.755470 1.395670 BFGS: 224 17:14:00 -711.890081 1.381203 BFGS: 225 17:14:00 -712.022887 1.367479 BFGS: 226 17:14:00 -712.153926 1.354456 BFGS: 227 17:14:01 -712.283222 1.342100 BFGS: 228 17:14:01 -712.410790 1.330379 BFGS: 229 17:14:01 -712.536640 1.319259 BFGS: 230 17:14:01 -712.660776 1.308709 BFGS: 231 17:14:02 -712.783201 1.298695 BFGS: 232 17:14:02 -712.903917 1.289179 BFGS: 233 17:14:02 -713.022927 1.280126 BFGS: 234 17:14:02 -713.140234 1.271499 BFGS: 235 17:14:03 -713.255846 1.263260 BFGS: 236 17:14:03 -713.369769 1.255373 BFGS: 237 17:14:03 -713.482015 1.247803 BFGS: 238 17:14:03 -713.592597 1.240515 BFGS: 239 17:14:04 -713.701530 1.233476 BFGS: 240 17:14:04 -713.808832 1.226655 BFGS: 241 17:14:04 -713.914522 1.220022 BFGS: 242 17:14:04 -714.018620 1.213550 BFGS: 243 17:14:04 -714.121151 1.207210 BFGS: 244 17:14:05 -714.222658 1.200977 BFGS: 245 17:14:05 -714.325164 1.199642 BFGS: 246 17:14:05 -714.427417 1.200014 BFGS: 247 17:14:05 -714.543238 1.187907 BFGS: 248 17:14:05 -714.744386 1.488170 BFGS: 249 17:14:06 -714.926336 1.687355 BFGS: 250 17:14:06 -715.906019 1.748117 BFGS: 251 17:14:06 -716.277179 1.336979 BFGS: 252 17:14:06 -716.522854 1.338730 BFGS: 253 17:14:07 -716.760511 1.339964 BFGS: 254 17:14:07 -716.989311 1.338980 BFGS: 255 17:14:07 -717.208697 1.337265 BFGS: 256 17:14:07 -717.419429 1.334407 BFGS: 257 17:14:08 -717.622108 1.330584 BFGS: 258 17:14:08 -717.817321 1.325727 BFGS: 259 17:14:08 -718.005526 1.319886 BFGS: 260 17:14:08 -718.187123 1.313076 BFGS: 261 17:14:08 -718.362453 1.305352 BFGS: 262 17:14:09 -718.531823 1.296760 BFGS: 263 17:14:09 -718.695511 1.293202 BFGS: 264 17:14:09 -718.853774 1.296385 BFGS: 265 17:14:09 -719.006856 1.298029 BFGS: 266 17:14:10 -719.154987 1.298107 BFGS: 267 17:14:10 -719.298391 1.296618 BFGS: 268 17:14:10 -719.437284 1.293581 BFGS: 269 17:14:10 -719.571877 1.289033 BFGS: 270 17:14:11 -719.702374 1.283025 BFGS: 271 17:14:11 -719.828974 1.275623 BFGS: 272 17:14:11 -719.951870 1.266902 BFGS: 273 17:14:11 -720.071247 1.256944 BFGS: 274 17:14:12 -720.187286 1.245835 BFGS: 275 17:14:12 -720.300158 1.233664 BFGS: 276 17:14:12 -720.410030 1.220520 BFGS: 277 17:14:12 -720.517059 1.206494 BFGS: 278 17:14:12 -720.621400 1.191672 BFGS: 279 17:14:13 -720.723199 1.176142 BFGS: 280 17:14:13 -720.822598 1.159985 BFGS: 281 17:14:13 -720.919736 1.143283 BFGS: 282 17:14:13 -721.014751 1.126113 BFGS: 283 17:14:13 -721.107781 1.108549 BFGS: 284 17:14:13 -721.198968 1.090662 BFGS: 285 17:14:14 -721.288466 1.072520 BFGS: 286 17:14:14 -721.376450 1.054183 BFGS: 287 17:14:14 -721.463128 1.035710 BFGS: 288 17:14:14 -721.548769 1.017146 BFGS: 289 17:14:14 -721.633747 0.998519 BFGS: 290 17:14:15 -721.718602 0.979808 BFGS: 291 17:14:15 -721.804070 0.960824 BFGS: 292 17:14:15 -721.887211 0.938549 BFGS: 293 17:14:15 -721.976429 0.941548 BFGS: 294 17:14:15 -722.162611 0.989985 BFGS: 295 17:14:16 -722.283964 1.110465 BFGS: 296 17:14:16 -722.382239 1.192032 BFGS: 297 17:14:16 -722.478935 1.230413 BFGS: 298 17:14:16 -722.575449 1.252067 BFGS: 299 17:14:16 -722.672187 1.266975 BFGS: 300 17:14:17 -722.769284 1.279713 BFGS: 301 17:14:17 -722.868527 1.289805 BFGS: 302 17:14:17 -722.972428 1.296865 BFGS: 303 17:14:17 -723.084448 1.301429 BFGS: 304 17:14:17 -723.210028 1.304127 BFGS: 305 17:14:17 -723.358509 1.306715 BFGS: 306 17:14:18 -723.545352 1.312359 BFGS: 307 17:14:18 -723.785989 1.324181 BFGS: 308 17:14:18 -724.062113 1.334427 BFGS: 309 17:14:18 -724.322786 1.341900 BFGS: 310 17:14:18 -724.555624 1.330588 BFGS: 311 17:14:19 -724.768212 1.307997 BFGS: 312 17:14:19 -724.966470 1.280200 BFGS: 313 17:14:19 -725.154251 1.250749 BFGS: 314 17:14:19 -725.334115 1.221340 BFGS: 315 17:14:19 -725.507866 1.193025 BFGS: 316 17:14:20 -725.676782 1.229165 BFGS: 317 17:14:20 -725.841809 1.323080 BFGS: 318 17:14:20 -726.003647 1.407439 BFGS: 319 17:14:20 -726.162839 1.483418 BFGS: 320 17:14:20 -726.319798 1.552046 BFGS: 321 17:14:21 -726.474858 1.614142 BFGS: 322 17:14:21 -726.628278 1.670431 BFGS: 323 17:14:21 -726.780273 1.721494 BFGS: 324 17:14:21 -726.931015 1.767855 BFGS: 325 17:14:21 -727.080648 1.809938 BFGS: 326 17:14:21 -727.229288 1.848126 BFGS: 327 17:14:22 -727.377030 1.882735 BFGS: 328 17:14:22 -727.523951 1.914052 BFGS: 329 17:14:22 -727.670111 1.942315 BFGS: 330 17:14:22 -727.815552 1.967741 BFGS: 331 17:14:22 -727.960300 1.990512 BFGS: 332 17:14:23 -728.104359 2.010792 BFGS: 333 17:14:23 -728.247715 2.028718 BFGS: 334 17:14:23 -728.390328 2.044413 BFGS: 335 17:14:23 -728.532131 2.057975 BFGS: 336 17:14:23 -728.673041 2.069477 BFGS: 337 17:14:24 -728.812971 2.078941 BFGS: 338 17:14:24 -728.951834 2.086408 BFGS: 339 17:14:24 -729.089538 2.091893 BFGS: 340 17:14:24 -729.225986 2.095420 BFGS: 341 17:14:24 -729.361079 2.096991 BFGS: 342 17:14:25 -729.494714 2.096617 BFGS: 343 17:14:25 -729.626788 2.094290 BFGS: 344 17:14:25 -729.757194 2.090013 BFGS: 345 17:14:25 -729.885827 2.083772 BFGS: 346 17:14:25 -730.012580 2.075566 BFGS: 347 17:14:26 -730.137349 2.065381 BFGS: 348 17:14:26 -730.260033 2.053215 BFGS: 349 17:14:26 -730.380534 2.039058 BFGS: 350 17:14:26 -730.498759 2.022914 BFGS: 351 17:14:26 -730.616350 2.004778 BFGS: 352 17:14:26 -731.028311 3.651726 BFGS: 353 17:14:27 -731.360248 4.289914 BFGS: 354 17:14:27 -733.267165 2.976431 BFGS: 355 17:14:27 -734.110974 2.756372 BFGS: 356 17:14:27 -734.367017 2.498652 BFGS: 357 17:14:27 -734.633794 2.320242 BFGS: 358 17:14:28 -734.872932 2.169353 BFGS: 359 17:14:28 -735.096819 2.036872 BFGS: 360 17:14:28 -735.305651 1.914107 BFGS: 361 17:14:28 -735.500538 1.799614 BFGS: 362 17:14:28 -735.682178 1.690895 BFGS: 363 17:14:29 -735.850982 1.587267 BFGS: 364 17:14:29 -736.007414 1.487242 BFGS: 365 17:14:29 -736.151867 1.390075 BFGS: 366 17:14:29 -736.284809 1.294777 BFGS: 367 17:14:29 -736.406727 1.200917 BFGS: 368 17:14:30 -736.518163 1.119020 BFGS: 369 17:14:30 -736.619691 1.044742 BFGS: 370 17:14:30 -736.711915 0.973846 BFGS: 371 17:14:30 -736.795460 0.906450 BFGS: 372 17:14:30 -736.870961 0.842631 BFGS: 373 17:14:30 -736.939061 0.782454 BFGS: 374 17:14:31 -737.000399 0.725991 BFGS: 375 17:14:31 -737.055610 0.673337 BFGS: 376 17:14:31 -737.105316 0.624614 BFGS: 377 17:14:31 -737.150121 0.579983 BFGS: 378 17:14:31 -737.190608 0.539640 BFGS: 379 17:14:32 -737.227336 0.505944 BFGS: 380 17:14:32 -737.260832 0.518234 BFGS: 381 17:14:32 -737.291588 0.524053 BFGS: 382 17:14:32 -737.320062 0.523030 BFGS: 383 17:14:32 -737.346671 0.514769 BFGS: 384 17:14:32 -737.371792 0.501245 BFGS: 385 17:14:33 -737.395765 0.529109 BFGS: 386 17:14:33 -737.418889 0.552716 BFGS: 387 17:14:33 -737.441437 0.571833 BFGS: 388 17:14:33 -737.463655 0.586104 BFGS: 389 17:14:33 -737.485784 0.595140 BFGS: 390 17:14:33 -737.508076 0.598242 BFGS: 391 17:14:34 -737.530841 0.594411 BFGS: 392 17:14:34 -737.554531 0.581534 BFGS: 393 17:14:34 -737.579985 0.554887 BFGS: 394 17:14:34 -737.606480 0.502893 BFGS: 395 17:14:34 -737.624330 0.455206 BFGS: 396 17:14:34 -737.647378 0.377217 BFGS: 397 17:14:35 -737.662501 0.297799 BFGS: 398 17:14:35 -737.680785 0.212821 BFGS: 399 17:14:35 -737.705424 0.297933 BFGS: 400 17:14:35 -737.721718 0.332878 BFGS: 401 17:14:35 -737.734475 0.347937 BFGS: 402 17:14:35 -737.745234 0.357017 BFGS: 403 17:14:35 -737.754386 0.362104 BFGS: 404 17:14:36 -737.762038 0.366646 BFGS: 405 17:14:36 -737.768478 0.368800 BFGS: 406 17:14:36 -737.774065 0.382860 BFGS: 407 17:14:36 -737.779579 0.430351 BFGS: 408 17:14:36 -737.786295 0.486158 BFGS: 409 17:14:36 -737.796770 0.526799 BFGS: 410 17:14:37 -737.808200 0.539126 BFGS: 411 17:14:37 -737.820865 0.495130 BFGS: 412 17:14:37 -737.833161 0.473643 BFGS: 413 17:14:37 -737.841393 0.482119 BFGS: 414 17:14:37 -737.848433 0.399525 BFGS: 415 17:14:37 -737.860551 0.280197 BFGS: 416 17:14:38 -737.872966 0.305383 BFGS: 417 17:14:38 -737.879478 0.308491 BFGS: 418 17:14:38 -737.884757 0.311990 BFGS: 419 17:14:38 -737.889622 0.313015 BFGS: 420 17:14:38 -737.894555 0.314084 BFGS: 421 17:14:38 -737.900254 0.313065 BFGS: 422 17:14:38 -737.907285 0.308125 BFGS: 423 17:14:39 -737.914767 0.296118 BFGS: 424 17:14:39 -737.922890 0.272993 BFGS: 425 17:14:39 -737.931294 0.232726 BFGS: 426 17:14:39 -737.939059 0.199312 BFGS: 427 17:14:39 -737.943271 0.171727 BFGS: 428 17:14:39 -737.947436 0.146530 BFGS: 429 17:14:40 -737.950573 0.134579 BFGS: 430 17:14:40 -737.952757 0.126035 BFGS: 431 17:14:40 -737.954090 0.120269 BFGS: 432 17:14:40 -737.955101 0.108301 BFGS: 433 17:14:40 -737.956256 0.095261 BFGS: 434 17:14:40 -737.957683 0.077511 BFGS: 435 17:14:41 -737.959072 0.096486 BFGS: 436 17:14:41 -737.960183 0.124608 BFGS: 437 17:14:41 -737.961206 0.126231 BFGS: 438 17:14:41 -737.962419 0.107264 BFGS: 439 17:14:41 -737.963647 0.116636 BFGS: 440 17:14:41 -737.964443 0.124433 BFGS: 441 17:14:41 -737.964845 0.118436 BFGS: 442 17:14:42 -737.965199 0.110177 BFGS: 443 17:14:42 -737.965751 0.101355 BFGS: 444 17:14:42 -737.966475 0.096839 BFGS: 445 17:14:42 -737.967157 0.098051 BFGS: 446 17:14:42 -737.967660 0.097627 BFGS: 447 17:14:42 -737.968115 0.088720 BFGS: 448 17:14:43 -737.968657 0.065610 BFGS: 449 17:14:43 -737.969201 0.060174 BFGS: 450 17:14:43 -737.969586 0.058557 BFGS: 451 17:14:43 -737.969847 0.052311 BFGS: 452 17:14:43 -737.970130 0.051464 BFGS: 453 17:14:43 -737.970525 0.048611 BFGS: 454 17:14:44 -737.970946 0.044012 BFGS: 455 17:14:44 -737.971232 0.033170 BFGS: 456 17:14:44 -737.971363 0.027622 BFGS: 457 17:14:44 -737.971426 0.020222 BFGS: 458 17:14:44 -737.971464 0.013984 BFGS: 459 17:14:44 -737.971485 0.012760 BFGS: 460 17:14:44 -737.971496 0.011676 BFGS: 461 17:14:45 -737.971505 0.010441 BFGS: 462 17:14:45 -737.971513 0.012102 BFGS: 463 17:14:45 -737.971521 0.012701 BFGS: 464 17:14:45 -737.971532 0.012781 BFGS: 465 17:14:45 -737.971546 0.012930 BFGS: 466 17:14:45 -737.971563 0.018203 BFGS: 467 17:14:46 -737.971581 0.022675 BFGS: 468 17:14:46 -737.971599 0.023778 BFGS: 469 17:14:46 -737.971621 0.021915 BFGS: 470 17:14:46 -737.971650 0.021623 BFGS: 471 17:14:46 -737.971676 0.016672 BFGS: 472 17:14:46 -737.971692 0.010860 BFGS: 473 17:14:47 -737.971699 0.010228 BFGS: 474 17:14:47 -737.971703 0.009360 BFGS: 475 17:14:47 -737.971706 0.008208 BFGS: 476 17:14:47 -737.971709 0.006893 BFGS: 477 17:14:47 -737.971711 0.005610 BFGS: 478 17:14:47 -737.971713 0.004428 BFGS: 479 17:14:47 -737.971715 0.003189 BFGS: 480 17:14:48 -737.971716 0.003169 BFGS: 481 17:14:48 -737.971717 0.001865 BFGS: 482 17:14:48 -737.971717 0.000757 BFGS: 483 17:14:48 -737.971717 0.000712 BFGS: 484 17:14:48 -737.971717 0.000667 BFGS: 485 17:14:48 -737.971717 0.000600 BFGS: 486 17:14:49 -737.971717 0.000472 BFGS: 487 17:14:49 -737.971717 0.000404 BFGS: 488 17:14:49 -737.971717 0.000349 BFGS: 489 17:14:49 -737.971717 0.000201 BFGS: 490 17:14:49 -737.971717 0.000092 BFGS: 491 17:14:49 -737.971717 0.000035 BFGS: 492 17:14:49 -737.971717 0.000007 BFGS: 493 17:14:50 -737.971717 0.000002 BFGS: 494 17:14:50 -737.971717 0.000000 BFGS: 495 17:14:50 -737.971717 0.000000 BFGS: 496 17:14:50 -737.971717 0.000000 BFGS: 497 17:14:50 -737.971717 0.000000 BFGS: 498 17:14:50 -737.971717 0.000000 Minimization converged after 498 steps. Maximum force component: 6.7872232972776575e-09 eV/Angstrom Maximum stress component: 4.592538374679986e-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 5.96248113e-01 9.84486534e-02] [1.07299418e-33 4.03751887e-01 9.84486534e-02] [9.40752114e-34 5.96248113e-01 9.01551347e-01] [0.00000000e+00 4.03751887e-01 9.01551347e-01] [5.00000000e-01 9.62481127e-02 5.98448653e-01] [5.00000000e-01 9.03751887e-01 5.98448653e-01] [5.00000000e-01 9.62481127e-02 4.01551347e-01] [5.00000000e-01 9.03751887e-01 4.01551347e-01] [6.56963917e-01 9.01053809e-01 1.94349764e-16] [3.43036083e-01 9.89461907e-02 1.94349764e-16] [3.43036083e-01 9.01053809e-01 1.94349764e-16] [6.56963917e-01 9.89461907e-02 1.94349764e-16] [1.56963917e-01 4.01053809e-01 5.00000000e-01] [8.43036083e-01 5.98946191e-01 5.00000000e-01] [8.43036083e-01 4.01053809e-01 5.00000000e-01] [1.56963917e-01 5.98946191e-01 5.00000000e-01] [9.42962446e-01 0.00000000e+00 4.02602337e-01] [5.70375543e-02 0.00000000e+00 4.02602337e-01] [5.70375543e-02 0.00000000e+00 5.97397663e-01] [9.42962446e-01 0.00000000e+00 5.97397663e-01] [4.42962446e-01 5.00000000e-01 9.02602337e-01] [5.57037554e-01 5.00000000e-01 9.02602337e-01] [5.57037554e-01 5.00000000e-01 9.73976630e-02] [4.42962446e-01 5.00000000e-01 9.73976630e-02] [2.88004260e-01 3.99008653e-01 7.88500640e-01] [7.11995740e-01 6.00991347e-01 7.88500640e-01] [7.11995740e-01 3.99008653e-01 2.11499360e-01] [2.88004260e-01 6.00991347e-01 2.11499360e-01] [7.88004260e-01 8.99008653e-01 2.88500640e-01] [2.11995740e-01 1.00991347e-01 2.88500640e-01] [2.11995740e-01 8.99008653e-01 7.11499360e-01] [7.88004260e-01 1.00991347e-01 7.11499360e-01] [7.11995740e-01 6.00991347e-01 2.11499360e-01] [2.88004260e-01 3.99008653e-01 2.11499360e-01] [2.88004260e-01 6.00991347e-01 7.88500640e-01] [7.11995740e-01 3.99008653e-01 7.88500640e-01] [2.11995740e-01 1.00991347e-01 7.11499360e-01] [7.88004260e-01 8.99008653e-01 7.11499360e-01] [7.88004260e-01 1.00991347e-01 2.88500640e-01] [2.11995740e-01 8.99008653e-01 2.88500640e-01] [3.79351352e-01 3.42742562e-01 8.99580635e-01] [6.20648648e-01 6.57257438e-01 8.99580635e-01] [6.20648648e-01 3.42742562e-01 1.00419365e-01] [3.79351352e-01 6.57257438e-01 1.00419365e-01] [8.79351352e-01 8.42742562e-01 3.99580635e-01] [1.20648648e-01 1.57257438e-01 3.99580635e-01] [1.20648648e-01 8.42742562e-01 6.00419365e-01] [8.79351352e-01 1.57257438e-01 6.00419365e-01] [6.20648648e-01 6.57257438e-01 1.00419365e-01] [3.79351352e-01 3.42742562e-01 1.00419365e-01] [3.79351352e-01 6.57257438e-01 8.99580635e-01] [6.20648648e-01 3.42742562e-01 8.99580635e-01] [1.20648648e-01 1.57257438e-01 6.00419365e-01] [8.79351352e-01 8.42742562e-01 6.00419365e-01] [8.79351352e-01 1.57257438e-01 3.99580635e-01] [1.20648648e-01 8.42742562e-01 3.99580635e-01] [2.52103264e-01 2.99345491e-01 6.17439871e-01] [7.47896736e-01 7.00654509e-01 6.17439871e-01] [7.47896736e-01 2.99345491e-01 3.82560129e-01] [2.52103264e-01 7.00654509e-01 3.82560129e-01] [7.52103264e-01 7.99345491e-01 1.17439871e-01] [2.47896736e-01 2.00654509e-01 1.17439871e-01] [2.47896736e-01 7.99345491e-01 8.82560129e-01] [7.52103264e-01 2.00654509e-01 8.82560129e-01] [7.47896736e-01 7.00654509e-01 3.82560129e-01] [2.52103264e-01 2.99345491e-01 3.82560129e-01] [2.52103264e-01 7.00654509e-01 6.17439871e-01] [7.47896736e-01 2.99345491e-01 6.17439871e-01] [2.47896736e-01 2.00654509e-01 8.82560129e-01] [7.52103264e-01 7.99345491e-01 8.82560129e-01] [7.52103264e-01 2.00654509e-01 1.17439871e-01] [2.47896736e-01 7.99345491e-01 1.17439871e-01] [4.37915175e-01 1.73312987e-01 8.81761260e-01] [5.62084825e-01 8.26687013e-01 8.81761260e-01] [5.62084825e-01 1.73312987e-01 1.18238740e-01] [4.37915175e-01 8.26687013e-01 1.18238740e-01] [9.37915175e-01 6.73312987e-01 3.81761260e-01] [6.20848249e-02 3.26687013e-01 3.81761260e-01] [6.20848249e-02 6.73312987e-01 6.18238740e-01] [9.37915175e-01 3.26687013e-01 6.18238740e-01] [5.62084825e-01 8.26687013e-01 1.18238740e-01] [4.37915175e-01 1.73312987e-01 1.18238740e-01] [4.37915175e-01 8.26687013e-01 8.81761260e-01] [5.62084825e-01 1.73312987e-01 8.81761260e-01] [6.20848249e-02 3.26687013e-01 6.18238740e-01] [9.37915175e-01 6.73312987e-01 6.18238740e-01] [9.37915175e-01 3.26687013e-01 3.81761260e-01] [6.20848249e-02 6.73312987e-01 3.81761260e-01] [3.09249063e-01 1.02036887e-01 5.99709436e-01] [6.90750937e-01 8.97963113e-01 5.99709436e-01] [6.90750937e-01 1.02036887e-01 4.00290564e-01] [3.09249063e-01 8.97963113e-01 4.00290564e-01] [8.09249063e-01 6.02036887e-01 9.97094357e-02] [1.90750937e-01 3.97963113e-01 9.97094357e-02] [1.90750937e-01 6.02036887e-01 9.00290564e-01] [8.09249063e-01 3.97963113e-01 9.00290564e-01] [6.90750937e-01 8.97963113e-01 4.00290564e-01] [3.09249063e-01 1.02036887e-01 4.00290564e-01] [3.09249063e-01 8.97963113e-01 5.99709436e-01] [6.90750937e-01 1.02036887e-01 5.99709436e-01] [1.90750937e-01 3.97963113e-01 9.00290564e-01] [8.09249063e-01 6.02036887e-01 9.00290564e-01] [8.09249063e-01 3.97963113e-01 9.97094357e-02] [1.90750937e-01 6.02036887e-01 9.97094357e-02] [4.06542345e-01 9.58039959e-02 7.06155881e-01] [5.93457655e-01 9.04196004e-01 7.06155881e-01] [5.93457655e-01 9.58039959e-02 2.93844119e-01] [4.06542345e-01 9.04196004e-01 2.93844119e-01] [9.06542345e-01 5.95803996e-01 2.06155881e-01] [9.34576550e-02 4.04196004e-01 2.06155881e-01] [9.34576550e-02 5.95803996e-01 7.93844119e-01] [9.06542345e-01 4.04196004e-01 7.93844119e-01] [5.93457655e-01 9.04196004e-01 2.93844119e-01] [4.06542345e-01 9.58039959e-02 2.93844119e-01] [4.06542345e-01 9.04196004e-01 7.06155881e-01] [5.93457655e-01 9.58039959e-02 7.06155881e-01] [9.34576550e-02 4.04196004e-01 7.93844119e-01] [9.06542345e-01 5.95803996e-01 7.93844119e-01] [9.06542345e-01 4.04196004e-01 2.06155881e-01] [9.34576550e-02 5.95803996e-01 2.06155881e-01]] cellpar = Cell([[14.416083506599968, 0.0, 0.0], [0.0, 8.518502000440316, -5.875749697256321e-33], [0.0, 2.040515960591044e-31, 8.369316013150124]]) forces = [[ 0.00000000e+00 -1.02734474e-09 7.69625752e-10] [ 0.00000000e+00 1.02734474e-09 7.69625752e-10] [ 0.00000000e+00 -1.02734474e-09 -7.69625752e-10] [ 0.00000000e+00 1.02734474e-09 -7.69625752e-10] [ 0.00000000e+00 -1.02734474e-09 7.69625752e-10] [ 0.00000000e+00 1.02734474e-09 7.69625752e-10] [ 0.00000000e+00 -1.02734474e-09 -7.69625752e-10] [ 0.00000000e+00 1.02734474e-09 -7.69625752e-10] [ 6.78722330e-09 -4.32052598e-09 2.98014008e-42] [-6.78722330e-09 4.32052598e-09 -2.98014008e-42] [-6.78722330e-09 -4.32052598e-09 -4.12639138e-31] [ 6.78722330e-09 4.32052598e-09 -2.98014008e-42] [ 6.78722330e-09 -4.32052598e-09 2.98014008e-42] [-6.78722330e-09 4.32052598e-09 -2.98014008e-42] [-6.78722330e-09 -4.32052598e-09 -4.12639138e-31] [ 6.78722330e-09 4.32052598e-09 -2.98014008e-42] [-5.87548600e-10 -1.17047246e-40 -4.80077299e-09] [ 5.87548600e-10 -1.17047246e-40 -4.80077299e-09] [ 5.87548600e-10 1.17047246e-40 4.80077299e-09] [-5.87548600e-10 1.17047246e-40 4.80077299e-09] [-5.87548600e-10 -1.17047246e-40 -4.80077299e-09] [ 5.87548600e-10 -1.17047246e-40 -4.80077299e-09] [ 5.87548600e-10 1.17047246e-40 4.80077299e-09] [-5.87548600e-10 1.17047246e-40 4.80077299e-09] [-1.51656122e-09 -6.51334655e-10 4.47595336e-10] [ 1.51656122e-09 6.51334655e-10 4.47595336e-10] [ 1.51656122e-09 -6.51334655e-10 -4.47595336e-10] [-1.51656122e-09 6.51334655e-10 -4.47595336e-10] [-1.51656122e-09 -6.51334655e-10 4.47595336e-10] [ 1.51656122e-09 6.51334655e-10 4.47595336e-10] [ 1.51656122e-09 -6.51334655e-10 -4.47595336e-10] [-1.51656122e-09 6.51334655e-10 -4.47595336e-10] [ 1.51656122e-09 6.51334655e-10 -4.47595336e-10] [-1.51656122e-09 -6.51334655e-10 -4.47595336e-10] [-1.51656122e-09 6.51334655e-10 4.47595336e-10] [ 1.51656122e-09 -6.51334655e-10 4.47595336e-10] [ 1.51656122e-09 6.51334655e-10 -4.47595336e-10] [-1.51656122e-09 -6.51334655e-10 -4.47595336e-10] [-1.51656122e-09 6.51334655e-10 4.47595336e-10] [ 1.51656122e-09 -6.51334655e-10 4.47595336e-10] [ 1.05681416e-09 3.20703995e-09 -2.08385421e-09] [-1.05681416e-09 -3.20703995e-09 -2.08385421e-09] [-1.05681416e-09 3.20703995e-09 2.08385421e-09] [ 1.05681416e-09 -3.20703995e-09 2.08385421e-09] [ 1.05681416e-09 3.20703995e-09 -2.08385421e-09] [-1.05681416e-09 -3.20703995e-09 -2.08385421e-09] [-1.05681416e-09 3.20703995e-09 2.08385421e-09] [ 1.05681416e-09 -3.20703995e-09 2.08385421e-09] [-1.05681416e-09 -3.20703995e-09 2.08385421e-09] [ 1.05681416e-09 3.20703995e-09 2.08385421e-09] [ 1.05681416e-09 -3.20703995e-09 -2.08385421e-09] [-1.05681416e-09 3.20703995e-09 -2.08385421e-09] [-1.05681416e-09 -3.20703995e-09 2.08385421e-09] [ 1.05681416e-09 3.20703995e-09 2.08385421e-09] [ 1.05681416e-09 -3.20703995e-09 -2.08385421e-09] [-1.05681416e-09 3.20703995e-09 -2.08385421e-09] [-1.76101083e-09 1.70598336e-09 1.07695220e-10] [ 1.76101083e-09 -1.70598336e-09 1.07695220e-10] [ 1.76101083e-09 1.70598336e-09 -1.07695220e-10] [-1.76101083e-09 -1.70598336e-09 -1.07695220e-10] [-1.76101083e-09 1.70598336e-09 1.07695220e-10] [ 1.76101083e-09 -1.70598336e-09 1.07695220e-10] [ 1.76101083e-09 1.70598336e-09 -1.07695220e-10] [-1.76101083e-09 -1.70598336e-09 -1.07695220e-10] [ 1.76101083e-09 -1.70598336e-09 -1.07695220e-10] [-1.76101083e-09 1.70598336e-09 -1.07695220e-10] [-1.76101083e-09 -1.70598336e-09 1.07695220e-10] [ 1.76101083e-09 1.70598336e-09 1.07695220e-10] [ 1.76101083e-09 -1.70598336e-09 -1.07695220e-10] [-1.76101083e-09 1.70598336e-09 -1.07695220e-10] [-1.76101083e-09 -1.70598336e-09 1.07695220e-10] [ 1.76101083e-09 1.70598336e-09 1.07695220e-10] [ 7.05418154e-10 -1.06479271e-09 3.09713308e-09] [-7.05418154e-10 1.06479271e-09 3.09713308e-09] [-7.05418154e-10 -1.06479271e-09 -3.09713308e-09] [ 7.05418154e-10 1.06479271e-09 -3.09713308e-09] [ 7.05418154e-10 -1.06479271e-09 3.09713308e-09] [-7.05418154e-10 1.06479271e-09 3.09713308e-09] [-7.05418154e-10 -1.06479271e-09 -3.09713308e-09] [ 7.05418154e-10 1.06479271e-09 -3.09713308e-09] [-7.05418154e-10 1.06479271e-09 -3.09713308e-09] [ 7.05418154e-10 -1.06479271e-09 -3.09713308e-09] [ 7.05418154e-10 1.06479271e-09 3.09713308e-09] [-7.05418154e-10 -1.06479271e-09 3.09713308e-09] [-7.05418154e-10 1.06479271e-09 -3.09713308e-09] [ 7.05418154e-10 -1.06479271e-09 -3.09713308e-09] [ 7.05418154e-10 1.06479271e-09 3.09713308e-09] [-7.05418154e-10 -1.06479271e-09 3.09713308e-09] [-8.04899395e-10 2.35271378e-09 3.34473565e-09] [ 8.04899395e-10 -2.35271378e-09 3.34473565e-09] [ 8.04899395e-10 2.35271378e-09 -3.34473565e-09] [-8.04899395e-10 -2.35271378e-09 -3.34473565e-09] [-8.04899395e-10 2.35271378e-09 3.34473565e-09] [ 8.04899395e-10 -2.35271378e-09 3.34473565e-09] [ 8.04899395e-10 2.35271378e-09 -3.34473565e-09] [-8.04899395e-10 -2.35271378e-09 -3.34473565e-09] [ 8.04899395e-10 -2.35271378e-09 -3.34473565e-09] [-8.04899395e-10 2.35271378e-09 -3.34473565e-09] [-8.04899395e-10 -2.35271378e-09 3.34473565e-09] [ 8.04899395e-10 2.35271378e-09 3.34473565e-09] [ 8.04899395e-10 -2.35271378e-09 -3.34473565e-09] [-8.04899395e-10 2.35271378e-09 -3.34473565e-09] [-8.04899395e-10 -2.35271378e-09 3.34473565e-09] [ 8.04899395e-10 2.35271378e-09 3.34473565e-09] [-1.25179683e-09 1.89890222e-09 2.63938563e-09] [ 1.25179683e-09 -1.89890222e-09 2.63938563e-09] [ 1.25179683e-09 1.89890222e-09 -2.63938563e-09] [-1.25179683e-09 -1.89890222e-09 -2.63938563e-09] [-1.25179683e-09 1.89890222e-09 2.63938563e-09] [ 1.25179683e-09 -1.89890222e-09 2.63938563e-09] [ 1.25179683e-09 1.89890222e-09 -2.63938563e-09] [-1.25179683e-09 -1.89890222e-09 -2.63938563e-09] [ 1.25179683e-09 -1.89890222e-09 -2.63938563e-09] [-1.25179683e-09 1.89890222e-09 -2.63938563e-09] [-1.25179683e-09 -1.89890222e-09 2.63938563e-09] [ 1.25179683e-09 1.89890222e-09 2.63938563e-09] [ 1.25179683e-09 -1.89890222e-09 -2.63938563e-09] [-1.25179683e-09 1.89890222e-09 -2.63938563e-09] [-1.25179683e-09 -1.89890222e-09 2.63938563e-09] [ 1.25179683e-09 1.89890222e-09 2.63938563e-09]] stress = [-4.59253837e-11 -2.35625510e-11 1.27389136e-11 -6.91555842e-34 0.00000000e+00 0.00000000e+00] energy per atom = -6.149764312453409 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0