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 16:03:39 709.869851 136.835197 BFGS: 1 16:03:40 499.232550 63.181532 BFGS: 2 16:03:41 347.140972 52.427211 BFGS: 3 16:03:41 191.310498 33.675874 BFGS: 4 16:03:41 92.376588 54.854652 BFGS: 5 16:03:42 0.527672 35.275661 BFGS: 6 16:03:42 -81.941114 30.878334 BFGS: 7 16:03:42 -150.791485 32.127376 BFGS: 8 16:03:42 -214.022658 29.481115 BFGS: 9 16:03:42 -282.157134 28.964540 BFGS: 10 16:03:42 -340.607999 28.979384 BFGS: 11 16:03:42 -388.016137 21.841314 BFGS: 12 16:03:42 -431.730136 18.667705 BFGS: 13 16:03:42 -467.769545 17.838011 BFGS: 14 16:03:43 -501.875825 15.490214 BFGS: 15 16:03:43 -530.272466 15.090509 BFGS: 16 16:03:43 -560.310900 12.912666 BFGS: 17 16:03:43 -584.678194 11.385342 BFGS: 18 16:03:43 -603.429878 10.476383 BFGS: 19 16:03:43 -620.511530 9.248062 BFGS: 20 16:03:44 -633.852149 8.744128 BFGS: 21 16:03:44 -644.929496 7.384335 BFGS: 22 16:03:44 -653.577182 6.296533 BFGS: 23 16:03:44 -659.637056 5.640191 BFGS: 24 16:03:44 -663.878762 4.939844 BFGS: 25 16:03:44 -666.577695 4.051677 BFGS: 26 16:03:44 -668.065216 2.990801 BFGS: 27 16:03:45 -668.956770 2.396573 BFGS: 28 16:03:45 -669.771785 2.450183 BFGS: 29 16:03:45 -670.532116 2.482682 BFGS: 30 16:03:45 -671.241901 2.507381 BFGS: 31 16:03:45 -671.911180 2.527978 BFGS: 32 16:03:45 -672.548659 2.545369 BFGS: 33 16:03:45 -673.160263 2.559530 BFGS: 34 16:03:45 -673.749475 2.570040 BFGS: 35 16:03:46 -674.317530 2.576208 BFGS: 36 16:03:46 -674.863589 2.577410 BFGS: 37 16:03:46 -675.385386 2.573382 BFGS: 38 16:03:46 -675.880378 2.564337 BFGS: 39 16:03:46 -676.346810 2.550929 BFGS: 40 16:03:46 -676.784249 2.534110 BFGS: 41 16:03:46 -677.193588 2.514958 BFGS: 42 16:03:46 -677.576722 2.494542 BFGS: 43 16:03:47 -677.936148 2.473807 BFGS: 44 16:03:47 -678.274612 2.453503 BFGS: 45 16:03:47 -678.594853 2.434152 BFGS: 46 16:03:47 -678.899443 2.416062 BFGS: 47 16:03:47 -679.190693 2.399369 BFGS: 48 16:03:48 -679.470616 2.384087 BFGS: 49 16:03:48 -679.740919 2.370148 BFGS: 50 16:03:48 -680.003020 2.357444 BFGS: 51 16:03:49 -680.258084 2.345845 BFGS: 52 16:03:49 -680.507057 2.335217 BFGS: 53 16:03:49 -680.750705 2.325429 BFGS: 54 16:03:49 -680.989648 2.316361 BFGS: 55 16:03:49 -681.224387 2.307905 BFGS: 56 16:03:49 -681.455333 2.299964 BFGS: 57 16:03:49 -681.682821 2.292454 BFGS: 58 16:03:50 -681.907128 2.285302 BFGS: 59 16:03:50 -682.128484 2.278448 BFGS: 60 16:03:50 -682.347081 2.271838 BFGS: 61 16:03:50 -682.563082 2.265428 BFGS: 62 16:03:50 -682.776623 2.259180 BFGS: 63 16:03:50 -682.987819 2.253064 BFGS: 64 16:03:51 -683.196769 2.247053 BFGS: 65 16:03:51 -683.403557 2.241126 BFGS: 66 16:03:51 -683.608254 2.235266 BFGS: 67 16:03:51 -683.810924 2.229457 BFGS: 68 16:03:51 -684.011620 2.223688 BFGS: 69 16:03:52 -684.210391 2.217949 BFGS: 70 16:03:52 -684.407279 2.212230 BFGS: 71 16:03:52 -684.602345 2.205970 BFGS: 72 16:03:52 -684.798587 2.193215 BFGS: 73 16:03:52 -685.005833 2.178838 BFGS: 74 16:03:53 -685.270646 2.159893 BFGS: 75 16:03:53 -685.631235 2.137042 BFGS: 76 16:03:53 -685.877547 2.120294 BFGS: 77 16:03:53 -686.131743 2.107510 BFGS: 78 16:03:53 -686.410889 2.092365 BFGS: 79 16:03:53 -687.014279 2.540138 BFGS: 80 16:03:54 -687.337429 2.593527 BFGS: 81 16:03:54 -687.650010 2.635092 BFGS: 82 16:03:54 -687.945329 2.670114 BFGS: 83 16:03:54 -688.365116 2.724504 BFGS: 84 16:03:54 -688.757181 2.847969 BFGS: 85 16:03:54 -689.136532 2.933342 BFGS: 86 16:03:54 -689.498720 2.983456 BFGS: 87 16:03:55 -689.843316 3.004845 BFGS: 88 16:03:55 -690.170759 3.003952 BFGS: 89 16:03:55 -690.482072 2.986512 BFGS: 90 16:03:55 -690.778541 2.957278 BFGS: 91 16:03:55 -691.061551 2.920011 BFGS: 92 16:03:55 -691.332472 2.877587 BFGS: 93 16:03:55 -691.592592 2.832136 BFGS: 94 16:03:56 -691.843091 2.785200 BFGS: 95 16:03:56 -692.085025 2.737862 BFGS: 96 16:03:56 -692.319324 2.690866 BFGS: 97 16:03:56 -692.546805 2.644704 BFGS: 98 16:03:56 -692.768180 2.599688 BFGS: 99 16:03:56 -692.984066 2.556003 BFGS: 100 16:03:56 -693.194999 2.513743 BFGS: 101 16:03:56 -693.401443 2.472944 BFGS: 102 16:03:57 -693.603802 2.433602 BFGS: 103 16:03:57 -693.802428 2.395686 BFGS: 104 16:03:57 -693.997627 2.359150 BFGS: 105 16:03:57 -694.189668 2.334479 BFGS: 106 16:03:57 -694.378786 2.346615 BFGS: 107 16:03:57 -694.565189 2.356104 BFGS: 108 16:03:57 -694.749060 2.363201 BFGS: 109 16:03:58 -694.930562 2.368135 BFGS: 110 16:03:58 -695.109841 2.371112 BFGS: 111 16:03:58 -695.287027 2.372322 BFGS: 112 16:03:58 -695.462237 2.371936 BFGS: 113 16:03:58 -695.635578 2.370111 BFGS: 114 16:03:58 -695.807146 2.366989 BFGS: 115 16:03:58 -695.977031 2.362700 BFGS: 116 16:03:59 -696.145313 2.357364 BFGS: 117 16:03:59 -696.312069 2.351088 BFGS: 118 16:03:59 -696.477369 2.343974 BFGS: 119 16:03:59 -696.641280 2.336112 BFGS: 120 16:03:59 -696.803866 2.327586 BFGS: 121 16:03:59 -696.965188 2.318474 BFGS: 122 16:03:59 -697.125305 2.308847 BFGS: 123 16:04:00 -697.284277 2.298771 BFGS: 124 16:04:00 -697.442161 2.288308 BFGS: 125 16:04:00 -697.599016 2.277515 BFGS: 126 16:04:00 -697.754902 2.266448 BFGS: 127 16:04:00 -697.909881 2.255160 BFGS: 128 16:04:00 -698.064016 2.243703 BFGS: 129 16:04:00 -698.217374 2.232133 BFGS: 130 16:04:01 -698.370021 2.220508 BFGS: 131 16:04:01 -698.522027 2.208892 BFGS: 132 16:04:01 -698.673458 2.197362 BFGS: 133 16:04:01 -698.824377 2.186009 BFGS: 134 16:04:01 -698.974839 2.174942 BFGS: 135 16:04:01 -699.124865 2.164216 BFGS: 136 16:04:02 -699.274450 2.153828 BFGS: 137 16:04:02 -699.423598 2.143778 BFGS: 138 16:04:02 -699.572307 2.134052 BFGS: 139 16:04:02 -699.720580 2.124634 BFGS: 140 16:04:03 -699.868415 2.115506 BFGS: 141 16:04:03 -700.015812 2.106647 BFGS: 142 16:04:03 -700.162772 2.098040 BFGS: 143 16:04:03 -700.309292 2.089667 BFGS: 144 16:04:03 -700.455372 2.081513 BFGS: 145 16:04:04 -700.601011 2.073564 BFGS: 146 16:04:04 -700.746206 2.065808 BFGS: 147 16:04:04 -700.890957 2.058232 BFGS: 148 16:04:05 -701.035262 2.050828 BFGS: 149 16:04:05 -701.179118 2.043586 BFGS: 150 16:04:05 -701.322526 2.036498 BFGS: 151 16:04:05 -701.465482 2.029556 BFGS: 152 16:04:05 -701.607986 2.022756 BFGS: 153 16:04:05 -701.750035 2.016090 BFGS: 154 16:04:05 -701.891629 2.009553 BFGS: 155 16:04:06 -702.032765 2.003141 BFGS: 156 16:04:06 -702.173444 1.996850 BFGS: 157 16:04:06 -702.313662 1.990676 BFGS: 158 16:04:06 -702.453420 1.984615 BFGS: 159 16:04:06 -702.592717 1.978663 BFGS: 160 16:04:06 -702.731550 1.972819 BFGS: 161 16:04:07 -702.869921 1.967078 BFGS: 162 16:04:07 -703.007827 1.961438 BFGS: 163 16:04:07 -703.145269 1.955897 BFGS: 164 16:04:07 -703.282245 1.950453 BFGS: 165 16:04:07 -703.418757 1.945102 BFGS: 166 16:04:08 -703.554802 1.939843 BFGS: 167 16:04:08 -703.690382 1.934674 BFGS: 168 16:04:08 -703.825496 1.929592 BFGS: 169 16:04:08 -703.960144 1.924596 BFGS: 170 16:04:08 -704.094327 1.919683 BFGS: 171 16:04:08 -704.228043 1.914853 BFGS: 172 16:04:09 -704.361295 1.910101 BFGS: 173 16:04:09 -704.494081 1.905428 BFGS: 174 16:04:09 -704.626402 1.900831 BFGS: 175 16:04:09 -704.758259 1.896308 BFGS: 176 16:04:09 -704.889652 1.891857 BFGS: 177 16:04:09 -705.020582 1.887477 BFGS: 178 16:04:09 -705.151048 1.883166 BFGS: 179 16:04:10 -705.281051 1.878921 BFGS: 180 16:04:10 -705.410592 1.874742 BFGS: 181 16:04:10 -705.539671 1.870625 BFGS: 182 16:04:10 -705.668289 1.866570 BFGS: 183 16:04:10 -705.796445 1.862575 BFGS: 184 16:04:11 -705.924140 1.858637 BFGS: 185 16:04:11 -706.051374 1.854755 BFGS: 186 16:04:11 -706.178148 1.850927 BFGS: 187 16:04:11 -706.304461 1.847151 BFGS: 188 16:04:11 -706.430314 1.843425 BFGS: 189 16:04:12 -706.555706 1.839748 BFGS: 190 16:04:12 -706.680637 1.836118 BFGS: 191 16:04:12 -706.805106 1.832531 BFGS: 192 16:04:12 -706.929114 1.828988 BFGS: 193 16:04:12 -707.052658 1.825485 BFGS: 194 16:04:12 -707.175739 1.822022 BFGS: 195 16:04:12 -707.298356 1.818595 BFGS: 196 16:04:13 -707.420506 1.815203 BFGS: 197 16:04:13 -707.542189 1.811844 BFGS: 198 16:04:13 -707.663402 1.808517 BFGS: 199 16:04:13 -707.784144 1.805218 BFGS: 200 16:04:13 -707.904412 1.801947 BFGS: 201 16:04:13 -708.024204 1.798700 BFGS: 202 16:04:13 -708.143518 1.795477 BFGS: 203 16:04:13 -708.262348 1.792275 BFGS: 204 16:04:14 -708.380693 1.789092 BFGS: 205 16:04:14 -708.498559 1.785925 BFGS: 206 16:04:14 -708.617535 1.782965 BFGS: 207 16:04:14 -708.777763 1.827276 BFGS: 208 16:04:14 -709.016094 2.115974 BFGS: 209 16:04:14 -709.332070 1.998691 BFGS: 210 16:04:15 -709.700426 1.804803 BFGS: 211 16:04:15 -709.924503 1.703466 BFGS: 212 16:04:15 -710.108978 1.649159 BFGS: 213 16:04:15 -710.279699 1.609788 BFGS: 214 16:04:16 -710.442801 1.577799 BFGS: 215 16:04:16 -710.600671 1.550076 BFGS: 216 16:04:17 -710.754495 1.525263 BFGS: 217 16:04:17 -710.904969 1.502629 BFGS: 218 16:04:17 -711.052540 1.481744 BFGS: 219 16:04:17 -711.197522 1.462317 BFGS: 220 16:04:17 -711.340148 1.444141 BFGS: 221 16:04:17 -711.480595 1.427055 BFGS: 222 16:04:17 -711.619001 1.410931 BFGS: 223 16:04:18 -711.755470 1.395670 BFGS: 224 16:04:18 -711.890081 1.381204 BFGS: 225 16:04:18 -712.022887 1.367480 BFGS: 226 16:04:18 -712.153926 1.354457 BFGS: 227 16:04:18 -712.283222 1.342100 BFGS: 228 16:04:18 -712.410791 1.330379 BFGS: 229 16:04:18 -712.536641 1.319259 BFGS: 230 16:04:19 -712.660777 1.308710 BFGS: 231 16:04:19 -712.783201 1.298695 BFGS: 232 16:04:19 -712.903917 1.289179 BFGS: 233 16:04:19 -713.022927 1.280127 BFGS: 234 16:04:19 -713.140235 1.271499 BFGS: 235 16:04:20 -713.255846 1.263260 BFGS: 236 16:04:20 -713.369770 1.255374 BFGS: 237 16:04:20 -713.482016 1.247803 BFGS: 238 16:04:20 -713.592598 1.240515 BFGS: 239 16:04:20 -713.701531 1.233476 BFGS: 240 16:04:20 -713.808833 1.226655 BFGS: 241 16:04:20 -713.914522 1.220022 BFGS: 242 16:04:20 -714.018621 1.213550 BFGS: 243 16:04:20 -714.121152 1.207210 BFGS: 244 16:04:20 -714.222658 1.200977 BFGS: 245 16:04:20 -714.325165 1.199643 BFGS: 246 16:04:20 -714.427417 1.200016 BFGS: 247 16:04:20 -714.543328 1.187840 BFGS: 248 16:04:20 -714.742952 1.482793 BFGS: 249 16:04:20 -714.924752 1.683346 BFGS: 250 16:04:20 -715.650652 2.475238 BFGS: 251 16:04:20 -716.221134 1.352025 BFGS: 252 16:04:20 -716.488547 1.341296 BFGS: 253 16:04:21 -716.731017 1.338597 BFGS: 254 16:04:21 -716.960584 1.336056 BFGS: 255 16:04:21 -717.179956 1.333144 BFGS: 256 16:04:21 -717.390410 1.329408 BFGS: 257 16:04:21 -717.592793 1.324845 BFGS: 258 16:04:21 -717.787739 1.319401 BFGS: 259 16:04:21 -717.975743 1.313087 BFGS: 260 16:04:21 -718.157208 1.305920 BFGS: 261 16:04:21 -718.332480 1.297939 BFGS: 262 16:04:21 -718.501863 1.299251 BFGS: 263 16:04:21 -718.665634 1.302325 BFGS: 264 16:04:21 -718.824043 1.304067 BFGS: 265 16:04:21 -718.977331 1.304417 BFGS: 266 16:04:21 -719.125721 1.303343 BFGS: 267 16:04:21 -719.269433 1.300846 BFGS: 268 16:04:21 -719.408677 1.296938 BFGS: 269 16:04:21 -719.543658 1.291646 BFGS: 270 16:04:21 -719.674575 1.285010 BFGS: 271 16:04:21 -719.801621 1.277084 BFGS: 272 16:04:21 -719.924983 1.267931 BFGS: 273 16:04:21 -720.044843 1.257620 BFGS: 274 16:04:21 -720.161376 1.246227 BFGS: 275 16:04:21 -720.274751 1.233829 BFGS: 276 16:04:21 -720.385131 1.220504 BFGS: 277 16:04:21 -720.492674 1.206331 BFGS: 278 16:04:21 -720.597533 1.191386 BFGS: 279 16:04:21 -720.699858 1.175745 BFGS: 280 16:04:22 -720.799797 1.159477 BFGS: 281 16:04:22 -720.897500 1.142649 BFGS: 282 16:04:22 -720.993120 1.125605 BFGS: 283 16:04:22 -721.086824 1.117555 BFGS: 284 16:04:22 -721.178798 1.104899 BFGS: 285 16:04:22 -721.269267 1.086651 BFGS: 286 16:04:22 -721.358522 1.061320 BFGS: 287 16:04:22 -721.446970 1.032598 BFGS: 288 16:04:22 -721.535199 1.012856 BFGS: 289 16:04:22 -721.623989 0.992575 BFGS: 290 16:04:22 -721.750593 1.038635 BFGS: 291 16:04:22 -721.870216 1.029639 BFGS: 292 16:04:22 -721.969691 1.017601 BFGS: 293 16:04:22 -722.065627 1.008060 BFGS: 294 16:04:22 -722.160471 0.998684 BFGS: 295 16:04:22 -722.254716 0.990386 BFGS: 296 16:04:22 -722.348878 0.982596 BFGS: 297 16:04:22 -722.443173 0.975389 BFGS: 298 16:04:22 -722.534251 0.984726 BFGS: 299 16:04:22 -722.640735 0.967996 BFGS: 300 16:04:22 -722.746407 0.968830 BFGS: 301 16:04:22 -722.879922 0.988264 BFGS: 302 16:04:22 -723.035135 1.016391 BFGS: 303 16:04:22 -723.257517 1.084897 BFGS: 304 16:04:23 -723.538419 1.250953 BFGS: 305 16:04:23 -723.797694 1.275593 BFGS: 306 16:04:23 -724.011915 1.278867 BFGS: 307 16:04:23 -724.211645 1.274517 BFGS: 308 16:04:23 -724.404147 1.271713 BFGS: 309 16:04:23 -724.592538 1.265608 BFGS: 310 16:04:23 -724.777274 1.261290 BFGS: 311 16:04:23 -724.959328 1.255311 BFGS: 312 16:04:23 -725.138685 1.250834 BFGS: 313 16:04:23 -725.315866 1.245343 BFGS: 314 16:04:23 -725.490817 1.240951 BFGS: 315 16:04:23 -725.663873 1.235830 BFGS: 316 16:04:23 -725.834990 1.231467 BFGS: 317 16:04:23 -726.004399 1.226521 BFGS: 318 16:04:23 -726.172070 1.222075 BFGS: 319 16:04:23 -726.338171 1.217128 BFGS: 320 16:04:23 -726.502681 1.212499 BFGS: 321 16:04:23 -726.665726 1.207418 BFGS: 322 16:04:23 -726.827290 1.202525 BFGS: 323 16:04:23 -726.987471 1.197217 BFGS: 324 16:04:23 -727.146255 1.192006 BFGS: 325 16:04:23 -727.303717 1.186405 BFGS: 326 16:04:23 -727.459846 1.180838 BFGS: 327 16:04:24 -727.614700 1.174902 BFGS: 328 16:04:24 -727.768264 1.168955 BFGS: 329 16:04:24 -727.920584 1.162655 BFGS: 330 16:04:24 -728.071640 1.156311 BFGS: 331 16:04:24 -728.221464 1.149623 BFGS: 332 16:04:24 -728.370030 1.142862 BFGS: 333 16:04:24 -728.517354 1.135757 BFGS: 334 16:04:24 -728.663397 1.128551 BFGS: 335 16:04:24 -728.808156 1.120987 BFGS: 336 16:04:24 -728.951573 1.113284 BFGS: 337 16:04:24 -729.093616 1.105189 BFGS: 338 16:04:24 -729.234199 1.096898 BFGS: 339 16:04:24 -729.373251 1.088153 BFGS: 340 16:04:24 -729.510644 1.079129 BFGS: 341 16:04:24 -729.646260 1.069548 BFGS: 342 16:04:24 -729.779946 1.059578 BFGS: 343 16:04:24 -729.911586 1.048956 BFGS: 344 16:04:24 -730.041037 1.037882 BFGS: 345 16:04:24 -730.168191 1.026104 BFGS: 346 16:04:25 -730.292915 1.013846 BFGS: 347 16:04:25 -730.415112 1.000851 BFGS: 348 16:04:25 -730.534659 0.987374 BFGS: 349 16:04:25 -730.651477 0.973143 BFGS: 350 16:04:25 -730.765456 0.958449 BFGS: 351 16:04:25 -730.876539 0.942994 BFGS: 352 16:04:25 -730.984633 0.927118 BFGS: 353 16:04:25 -731.089704 0.910485 BFGS: 354 16:04:26 -731.191680 0.893495 BFGS: 355 16:04:26 -731.290551 0.875759 BFGS: 356 16:04:26 -731.386265 0.861136 BFGS: 357 16:04:26 -731.482262 1.075824 BFGS: 358 16:04:26 -731.557053 1.031574 BFGS: 359 16:04:26 -731.626202 1.091932 BFGS: 360 16:04:26 -731.815283 2.378907 BFGS: 361 16:04:26 -731.908112 2.616201 BFGS: 362 16:04:26 -731.995103 2.828950 BFGS: 363 16:04:26 -732.083393 3.051600 BFGS: 364 16:04:26 -732.213508 3.425022 BFGS: 365 16:04:26 -732.669675 4.523600 BFGS: 366 16:04:27 -733.367803 5.088452 BFGS: 367 16:04:27 -733.917815 4.962326 BFGS: 368 16:04:27 -734.280793 4.718957 BFGS: 369 16:04:27 -734.671068 4.322403 BFGS: 370 16:04:27 -734.910637 4.062861 BFGS: 371 16:04:27 -735.225209 3.626581 BFGS: 372 16:04:27 -735.407785 3.392549 BFGS: 373 16:04:27 -735.622374 3.071579 BFGS: 374 16:04:27 -735.778538 2.848185 BFGS: 375 16:04:27 -735.940028 2.601045 BFGS: 376 16:04:27 -736.071122 2.404559 BFGS: 377 16:04:27 -736.203672 2.196085 BFGS: 378 16:04:28 -736.313176 2.028822 BFGS: 379 16:04:28 -736.426347 1.842966 BFGS: 380 16:04:28 -736.518137 1.702095 BFGS: 381 16:04:28 -736.615435 1.532509 BFGS: 382 16:04:28 -736.694335 1.409493 BFGS: 383 16:04:28 -736.776203 1.259996 BFGS: 384 16:04:28 -736.845588 1.146490 BFGS: 385 16:04:29 -736.914780 1.026691 BFGS: 386 16:04:29 -736.975713 1.028881 BFGS: 387 16:04:29 -737.035172 1.026912 BFGS: 388 16:04:29 -737.088556 1.023313 BFGS: 389 16:04:29 -737.140312 1.015482 BFGS: 390 16:04:29 -737.187225 1.006112 BFGS: 391 16:04:29 -737.232852 0.992266 BFGS: 392 16:04:29 -737.274441 0.977314 BFGS: 393 16:04:29 -737.315342 0.957394 BFGS: 394 16:04:30 -737.352796 0.937153 BFGS: 395 16:04:30 -737.390313 0.911092 BFGS: 396 16:04:30 -737.424912 0.885746 BFGS: 397 16:04:30 -737.460413 0.853290 BFGS: 398 16:04:30 -737.493659 0.822386 BFGS: 399 16:04:30 -737.528819 0.782416 BFGS: 400 16:04:30 -737.562795 0.743698 BFGS: 401 16:04:30 -737.600731 0.690148 BFGS: 402 16:04:30 -737.640083 0.631442 BFGS: 403 16:04:30 -737.671072 0.563114 BFGS: 404 16:04:31 -737.701940 0.483259 BFGS: 405 16:04:31 -737.719499 0.414883 BFGS: 406 16:04:31 -737.733245 0.341508 BFGS: 407 16:04:31 -737.743188 0.255923 BFGS: 408 16:04:31 -737.749711 0.205578 BFGS: 409 16:04:31 -737.758857 0.215249 BFGS: 410 16:04:31 -737.772656 0.261330 BFGS: 411 16:04:31 -737.782996 0.305590 BFGS: 412 16:04:31 -737.789625 0.300415 BFGS: 413 16:04:31 -737.795281 0.257709 BFGS: 414 16:04:32 -737.802631 0.231852 BFGS: 415 16:04:32 -737.812807 0.239883 BFGS: 416 16:04:32 -737.822191 0.239581 BFGS: 417 16:04:32 -737.829364 0.229158 BFGS: 418 16:04:32 -737.835882 0.218201 BFGS: 419 16:04:32 -737.843962 0.263245 BFGS: 420 16:04:32 -737.852772 0.300411 BFGS: 421 16:04:32 -737.861682 0.331296 BFGS: 422 16:04:32 -737.869690 0.353689 BFGS: 423 16:04:32 -737.876298 0.360299 BFGS: 424 16:04:32 -737.883093 0.349483 BFGS: 425 16:04:33 -737.892243 0.323525 BFGS: 426 16:04:33 -737.900930 0.293033 BFGS: 427 16:04:33 -737.908650 0.350065 BFGS: 428 16:04:33 -737.915216 0.397897 BFGS: 429 16:04:33 -737.920913 0.424847 BFGS: 430 16:04:33 -737.926393 0.417570 BFGS: 431 16:04:33 -737.932289 0.381717 BFGS: 432 16:04:33 -737.938823 0.299691 BFGS: 433 16:04:33 -737.945006 0.318963 BFGS: 434 16:04:33 -737.948876 0.287427 BFGS: 435 16:04:33 -737.952473 0.202637 BFGS: 436 16:04:33 -737.955551 0.149710 BFGS: 437 16:04:33 -737.959083 0.180611 BFGS: 438 16:04:33 -737.962282 0.182528 BFGS: 439 16:04:33 -737.965008 0.173671 BFGS: 440 16:04:34 -737.967239 0.122091 BFGS: 441 16:04:34 -737.968868 0.065419 BFGS: 442 16:04:34 -737.969656 0.044124 BFGS: 443 16:04:34 -737.969920 0.035271 BFGS: 444 16:04:34 -737.970039 0.036043 BFGS: 445 16:04:34 -737.970155 0.038973 BFGS: 446 16:04:34 -737.970266 0.037378 BFGS: 447 16:04:34 -737.970347 0.041249 BFGS: 448 16:04:34 -737.970407 0.038933 BFGS: 449 16:04:34 -737.970470 0.037675 BFGS: 450 16:04:34 -737.970557 0.035198 BFGS: 451 16:04:34 -737.970673 0.037682 BFGS: 452 16:04:34 -737.970807 0.045161 BFGS: 453 16:04:34 -737.970936 0.048248 BFGS: 454 16:04:34 -737.971045 0.047418 BFGS: 455 16:04:35 -737.971132 0.038933 BFGS: 456 16:04:35 -737.971200 0.025412 BFGS: 457 16:04:35 -737.971248 0.024543 BFGS: 458 16:04:35 -737.971284 0.023947 BFGS: 459 16:04:35 -737.971319 0.022227 BFGS: 460 16:04:35 -737.971364 0.019367 BFGS: 461 16:04:35 -737.971416 0.016366 BFGS: 462 16:04:36 -737.971462 0.018665 BFGS: 463 16:04:36 -737.971497 0.020824 BFGS: 464 16:04:36 -737.971527 0.019460 BFGS: 465 16:04:36 -737.971562 0.017914 BFGS: 466 16:04:36 -737.971597 0.015371 BFGS: 467 16:04:36 -737.971624 0.014005 BFGS: 468 16:04:36 -737.971641 0.012460 BFGS: 469 16:04:36 -737.971656 0.012240 BFGS: 470 16:04:36 -737.971670 0.011271 BFGS: 471 16:04:37 -737.971681 0.010880 BFGS: 472 16:04:37 -737.971688 0.010352 BFGS: 473 16:04:37 -737.971693 0.007980 BFGS: 474 16:04:37 -737.971699 0.005781 BFGS: 475 16:04:37 -737.971704 0.003071 BFGS: 476 16:04:37 -737.971706 0.002824 BFGS: 477 16:04:37 -737.971707 0.002182 BFGS: 478 16:04:37 -737.971707 0.002138 BFGS: 479 16:04:37 -737.971707 0.002069 BFGS: 480 16:04:37 -737.971708 0.002241 BFGS: 481 16:04:38 -737.971709 0.003645 BFGS: 482 16:04:38 -737.971710 0.004599 BFGS: 483 16:04:38 -737.971712 0.004123 BFGS: 484 16:04:38 -737.971714 0.003770 BFGS: 485 16:04:38 -737.971715 0.003883 BFGS: 486 16:04:38 -737.971715 0.003556 BFGS: 487 16:04:38 -737.971715 0.002963 BFGS: 488 16:04:38 -737.971716 0.001874 BFGS: 489 16:04:38 -737.971717 0.001683 BFGS: 490 16:04:38 -737.971717 0.000849 BFGS: 491 16:04:39 -737.971717 0.000200 BFGS: 492 16:04:39 -737.971717 0.000034 BFGS: 493 16:04:39 -737.971717 0.000006 BFGS: 494 16:04:39 -737.971717 0.000002 BFGS: 495 16:04:39 -737.971717 0.000000 BFGS: 496 16:04:39 -737.971717 0.000000 BFGS: 497 16:04:39 -737.971717 0.000000 Minimization converged after 497 steps. Maximum force component: 4.692023644614629e-09 eV/Angstrom Maximum stress component: 3.2408631453823886e-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 = [[9.17928845e-35 5.96248113e-01 9.84486534e-02] [7.90686724e-34 4.03751887e-01 9.84486534e-02] [0.00000000e+00 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 9.89461906e-02 1.94349764e-16] [3.43036083e-01 9.01053809e-01 1.94349764e-16] [6.56963917e-01 9.89461906e-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([[14.41608350655717, 0.0, 0.0], [0.0, 8.51850200055052, -5.871910780545497e-33], [0.0, 2.040679651759935e-31, 8.369316013308845]]) forces = [[ 0.00000000e+00 1.39519659e-09 -1.64210379e-09] [ 0.00000000e+00 -1.39519659e-09 -1.64210379e-09] [ 0.00000000e+00 1.39519659e-09 1.64210379e-09] [ 0.00000000e+00 -1.39519659e-09 1.64210379e-09] [ 0.00000000e+00 1.39519659e-09 -1.64210379e-09] [ 0.00000000e+00 -1.39519659e-09 -1.64210379e-09] [ 0.00000000e+00 1.39519659e-09 1.64210379e-09] [ 0.00000000e+00 -1.39519659e-09 1.64210379e-09] [ 7.49512841e-10 -4.64301184e-09 3.20048657e-42] [-7.49512841e-10 4.64301184e-09 -3.20048657e-42] [-7.49512841e-10 -4.64301184e-09 3.20048657e-42] [ 7.49512841e-10 4.64301184e-09 -3.20048657e-42] [ 7.49512841e-10 -4.64301184e-09 3.20048657e-42] [-7.49512841e-10 4.64301184e-09 -3.20048657e-42] [-7.49512841e-10 -4.64301184e-09 3.20048657e-42] [ 7.49512841e-10 4.64301184e-09 -3.20048657e-42] [ 4.69202364e-09 -3.52227862e-41 -1.44457082e-09] [-4.69202364e-09 -3.52227862e-41 -1.44457082e-09] [-4.69202364e-09 3.52227862e-41 1.44457082e-09] [ 4.69202364e-09 3.52227862e-41 1.44457082e-09] [ 4.69202364e-09 -1.67997830e-30 -1.44457082e-09] [-4.69202364e-09 -3.52227862e-41 -1.44457082e-09] [-4.69202364e-09 3.52227862e-41 1.44457082e-09] [ 4.69202364e-09 8.39989150e-31 1.44457082e-09] [-1.30112380e-09 -9.67534848e-10 2.29662945e-09] [ 1.30112380e-09 9.67534848e-10 2.29662945e-09] [ 1.30112380e-09 -9.67534848e-10 -2.29662945e-09] [-1.30112380e-09 9.67534848e-10 -2.29662945e-09] [-1.30112380e-09 -9.67534848e-10 2.29662945e-09] [ 1.30112380e-09 9.67534848e-10 2.29662945e-09] [ 1.30112380e-09 -9.67534848e-10 -2.29662945e-09] [-1.30112380e-09 9.67534848e-10 -2.29662945e-09] [ 1.30112380e-09 9.67534848e-10 -2.29662945e-09] [-1.30112380e-09 -9.67534848e-10 -2.29662945e-09] [-1.30112380e-09 9.67534848e-10 2.29662945e-09] [ 1.30112380e-09 -9.67534848e-10 2.29662945e-09] [ 1.30112380e-09 9.67534848e-10 -2.29662945e-09] [-1.30112380e-09 -9.67534848e-10 -2.29662945e-09] [-1.30112380e-09 9.67534848e-10 2.29662945e-09] [ 1.30112380e-09 -9.67534848e-10 2.29662945e-09] [ 8.18512040e-10 -9.34118460e-10 -2.35986748e-09] [-8.18512040e-10 9.34118460e-10 -2.35986748e-09] [-8.18512040e-10 -9.34118460e-10 2.35986748e-09] [ 8.18512040e-10 9.34118460e-10 2.35986748e-09] [ 8.18512040e-10 -9.34118460e-10 -2.35986748e-09] [-8.18512040e-10 9.34118460e-10 -2.35986748e-09] [-8.18512040e-10 -9.34118460e-10 2.35986748e-09] [ 8.18512040e-10 9.34118460e-10 2.35986748e-09] [-8.18512040e-10 9.34118460e-10 2.35986748e-09] [ 8.18512040e-10 -9.34118460e-10 2.35986748e-09] [ 8.18512040e-10 9.34118460e-10 -2.35986748e-09] [-8.18512040e-10 -9.34118460e-10 -2.35986748e-09] [-8.18512040e-10 9.34118460e-10 2.35986748e-09] [ 8.18512040e-10 -9.34118460e-10 2.35986748e-09] [ 8.18512040e-10 9.34118460e-10 -2.35986748e-09] [-8.18512040e-10 -9.34118460e-10 -2.35986748e-09] [-3.27027080e-10 -3.22627175e-09 1.15619039e-09] [ 3.27027080e-10 3.22627175e-09 1.15619039e-09] [ 3.27027080e-10 -3.22627175e-09 -1.15619039e-09] [-3.27027080e-10 3.22627175e-09 -1.15619039e-09] [-3.27027080e-10 -3.22627175e-09 1.15619039e-09] [ 3.27027080e-10 3.22627175e-09 1.15619039e-09] [ 3.27027080e-10 -3.22627175e-09 -1.15619039e-09] [-3.27027080e-10 3.22627175e-09 -1.15619039e-09] [ 3.27027080e-10 3.22627175e-09 -1.15619039e-09] [-3.27027080e-10 -3.22627175e-09 -1.15619039e-09] [-3.27027080e-10 3.22627175e-09 1.15619039e-09] [ 3.27027080e-10 -3.22627175e-09 1.15619039e-09] [ 3.27027080e-10 3.22627175e-09 -1.15619039e-09] [-3.27027080e-10 -3.22627175e-09 -1.15619039e-09] [-3.27027080e-10 3.22627175e-09 1.15619039e-09] [ 3.27027080e-10 -3.22627175e-09 1.15619039e-09] [-1.24169850e-09 1.77687252e-10 -7.03517914e-10] [ 1.24169850e-09 -1.77687252e-10 -7.03517914e-10] [ 1.24169850e-09 1.77687252e-10 7.03517914e-10] [-1.24169850e-09 -1.77687252e-10 7.03517914e-10] [-1.24169850e-09 1.77687252e-10 -7.03517914e-10] [ 1.24169850e-09 -1.77687252e-10 -7.03517914e-10] [ 1.24169850e-09 1.77687252e-10 7.03517914e-10] [-1.24169850e-09 -1.77687252e-10 7.03517914e-10] [ 1.24169850e-09 -1.77687252e-10 7.03517914e-10] [-1.24169850e-09 1.77687252e-10 7.03517914e-10] [-1.24169850e-09 -1.77687252e-10 -7.03517914e-10] [ 1.24169850e-09 1.77687252e-10 -7.03517914e-10] [ 1.24169850e-09 -1.77687252e-10 7.03517914e-10] [-1.24169850e-09 1.77687252e-10 7.03517914e-10] [-1.24169850e-09 -1.77687252e-10 -7.03517914e-10] [ 1.24169850e-09 1.77687252e-10 -7.03517914e-10] [-1.71456417e-09 2.58610296e-10 9.91521171e-10] [ 1.71456417e-09 -2.58610296e-10 9.91521171e-10] [ 1.71456417e-09 2.58610296e-10 -9.91521171e-10] [-1.71456417e-09 -2.58610296e-10 -9.91521171e-10] [-1.71456417e-09 2.58610296e-10 9.91521171e-10] [ 1.71456417e-09 -2.58610296e-10 9.91521171e-10] [ 1.71456417e-09 2.58610296e-10 -9.91521171e-10] [-1.71456417e-09 -2.58610296e-10 -9.91521171e-10] [ 1.71456417e-09 -2.58610296e-10 -9.91521171e-10] [-1.71456417e-09 2.58610296e-10 -9.91521171e-10] [-1.71456417e-09 -2.58610296e-10 9.91521171e-10] [ 1.71456417e-09 2.58610296e-10 9.91521171e-10] [ 1.71456417e-09 -2.58610296e-10 -9.91521171e-10] [-1.71456417e-09 2.58610296e-10 -9.91521171e-10] [-1.71456417e-09 -2.58610296e-10 9.91521171e-10] [ 1.71456417e-09 2.58610296e-10 9.91521171e-10] [ 3.76152839e-09 3.97037959e-09 3.20199423e-11] [-3.76152839e-09 -3.97037959e-09 3.20199423e-11] [-3.76152839e-09 3.97037959e-09 -3.20199423e-11] [ 3.76152839e-09 -3.97037959e-09 -3.20199423e-11] [ 3.76152839e-09 3.97037959e-09 3.20199423e-11] [-3.76152839e-09 -3.97037959e-09 3.20199423e-11] [-3.76152839e-09 3.97037959e-09 -3.20199423e-11] [ 3.76152839e-09 -3.97037959e-09 -3.20199423e-11] [-3.76152839e-09 -3.97037959e-09 -3.20199423e-11] [ 3.76152839e-09 3.97037959e-09 -3.20199423e-11] [ 3.76152839e-09 -3.97037959e-09 3.20199423e-11] [-3.76152839e-09 3.97037959e-09 3.20199423e-11] [-3.76152839e-09 -3.97037959e-09 -3.20199423e-11] [ 3.76152839e-09 3.97037959e-09 -3.20199423e-11] [ 3.76152839e-09 -3.97037959e-09 3.20199423e-11] [-3.76152839e-09 3.97037959e-09 3.20199423e-11]] stress = [2.40340255e-11 3.11913635e-11 3.24086315e-11 2.24449649e-45 0.00000000e+00 0.00000000e+00] energy per atom = -6.149764312453402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0