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 16:56:36 709.869851 136.8352 BFGS: 1 16:56:36 499.232550 63.1815 BFGS: 2 16:56:36 347.140972 52.4272 BFGS: 3 16:56:36 191.310498 33.6759 BFGS: 4 16:56:37 92.376588 54.8547 BFGS: 5 16:56:37 0.527672 35.2757 BFGS: 6 16:56:38 -81.941114 30.8783 BFGS: 7 16:56:38 -150.791485 32.1274 BFGS: 8 16:56:38 -214.022658 29.4811 BFGS: 9 16:56:38 -282.157134 28.9645 BFGS: 10 16:56:38 -340.607999 28.9794 BFGS: 11 16:56:38 -388.016137 21.8413 BFGS: 12 16:56:38 -431.730136 18.6677 BFGS: 13 16:56:38 -467.769545 17.8380 BFGS: 14 16:56:39 -501.875825 15.4902 BFGS: 15 16:56:39 -530.272466 15.0905 BFGS: 16 16:56:39 -560.310900 12.9127 BFGS: 17 16:56:39 -584.678194 11.3853 BFGS: 18 16:56:39 -603.429878 10.4764 BFGS: 19 16:56:40 -620.511530 9.2481 BFGS: 20 16:56:40 -633.852149 8.7441 BFGS: 21 16:56:40 -644.929496 7.3843 BFGS: 22 16:56:40 -653.577182 6.2965 BFGS: 23 16:56:40 -659.637056 5.6402 BFGS: 24 16:56:40 -663.878762 4.9398 BFGS: 25 16:56:40 -666.577695 4.0517 BFGS: 26 16:56:40 -668.065216 2.9908 BFGS: 27 16:56:40 -668.956770 2.3966 BFGS: 28 16:56:40 -669.771785 2.4502 BFGS: 29 16:56:41 -670.532116 2.4827 BFGS: 30 16:56:41 -671.241901 2.5074 BFGS: 31 16:56:41 -671.911180 2.5280 BFGS: 32 16:56:41 -672.548659 2.5454 BFGS: 33 16:56:41 -673.160263 2.5595 BFGS: 34 16:56:41 -673.749475 2.5700 BFGS: 35 16:56:41 -674.317530 2.5762 BFGS: 36 16:56:42 -674.863589 2.5774 BFGS: 37 16:56:42 -675.385386 2.5734 BFGS: 38 16:56:42 -675.880378 2.5643 BFGS: 39 16:56:42 -676.346810 2.5509 BFGS: 40 16:56:42 -676.784249 2.5341 BFGS: 41 16:56:42 -677.193588 2.5150 BFGS: 42 16:56:43 -677.576722 2.4945 BFGS: 43 16:56:43 -677.936148 2.4738 BFGS: 44 16:56:43 -678.274612 2.4535 BFGS: 45 16:56:43 -678.594853 2.4342 BFGS: 46 16:56:43 -678.899443 2.4161 BFGS: 47 16:56:43 -679.190693 2.3994 BFGS: 48 16:56:44 -679.470616 2.3841 BFGS: 49 16:56:44 -679.740919 2.3701 BFGS: 50 16:56:44 -680.003020 2.3574 BFGS: 51 16:56:44 -680.258084 2.3458 BFGS: 52 16:56:44 -680.507057 2.3352 BFGS: 53 16:56:45 -680.750705 2.3254 BFGS: 54 16:56:45 -680.989648 2.3164 BFGS: 55 16:56:45 -681.224387 2.3079 BFGS: 56 16:56:46 -681.455333 2.3000 BFGS: 57 16:56:46 -681.682821 2.2925 BFGS: 58 16:56:46 -681.907128 2.2853 BFGS: 59 16:56:47 -682.128484 2.2784 BFGS: 60 16:56:47 -682.347081 2.2718 BFGS: 61 16:56:48 -682.563082 2.2654 BFGS: 62 16:56:48 -682.776623 2.2592 BFGS: 63 16:56:48 -682.987819 2.2531 BFGS: 64 16:56:48 -683.196769 2.2471 BFGS: 65 16:56:49 -683.403557 2.2411 BFGS: 66 16:56:49 -683.608254 2.2353 BFGS: 67 16:56:49 -683.810924 2.2295 BFGS: 68 16:56:50 -684.011620 2.2237 BFGS: 69 16:56:50 -684.210391 2.2179 BFGS: 70 16:56:51 -684.407279 2.2122 BFGS: 71 16:56:51 -684.602345 2.2060 BFGS: 72 16:56:51 -684.798587 2.1932 BFGS: 73 16:56:52 -685.005833 2.1788 BFGS: 74 16:56:52 -685.270646 2.1599 BFGS: 75 16:56:52 -685.631235 2.1370 BFGS: 76 16:56:52 -685.877547 2.1203 BFGS: 77 16:56:52 -686.131743 2.1075 BFGS: 78 16:56:53 -686.410889 2.0924 BFGS: 79 16:56:53 -687.014279 2.5401 BFGS: 80 16:56:54 -687.337429 2.5935 BFGS: 81 16:56:54 -687.650010 2.6351 BFGS: 82 16:56:54 -687.945329 2.6701 BFGS: 83 16:56:55 -688.365116 2.7245 BFGS: 84 16:56:55 -688.757181 2.8480 BFGS: 85 16:56:55 -689.136532 2.9333 BFGS: 86 16:56:55 -689.498720 2.9835 BFGS: 87 16:56:56 -689.843316 3.0048 BFGS: 88 16:56:56 -690.170759 3.0040 BFGS: 89 16:56:56 -690.482072 2.9865 BFGS: 90 16:56:56 -690.778541 2.9573 BFGS: 91 16:56:56 -691.061551 2.9200 BFGS: 92 16:56:57 -691.332472 2.8776 BFGS: 93 16:56:57 -691.592592 2.8321 BFGS: 94 16:56:57 -691.843091 2.7852 BFGS: 95 16:56:57 -692.085025 2.7379 BFGS: 96 16:56:57 -692.319324 2.6909 BFGS: 97 16:56:57 -692.546805 2.6447 BFGS: 98 16:56:57 -692.768180 2.5997 BFGS: 99 16:56:57 -692.984066 2.5560 BFGS: 100 16:56:57 -693.194999 2.5137 BFGS: 101 16:56:57 -693.401443 2.4729 BFGS: 102 16:56:58 -693.603802 2.4336 BFGS: 103 16:56:58 -693.802428 2.3957 BFGS: 104 16:56:58 -693.997627 2.3592 BFGS: 105 16:56:58 -694.189668 2.3345 BFGS: 106 16:56:58 -694.378786 2.3466 BFGS: 107 16:56:58 -694.565189 2.3561 BFGS: 108 16:56:58 -694.749060 2.3632 BFGS: 109 16:56:58 -694.930562 2.3681 BFGS: 110 16:56:58 -695.109841 2.3711 BFGS: 111 16:56:58 -695.287027 2.3723 BFGS: 112 16:56:58 -695.462237 2.3719 BFGS: 113 16:56:59 -695.635578 2.3701 BFGS: 114 16:56:59 -695.807146 2.3670 BFGS: 115 16:56:59 -695.977031 2.3627 BFGS: 116 16:56:59 -696.145313 2.3574 BFGS: 117 16:56:59 -696.312069 2.3511 BFGS: 118 16:56:59 -696.477369 2.3440 BFGS: 119 16:56:59 -696.641280 2.3361 BFGS: 120 16:56:59 -696.803866 2.3276 BFGS: 121 16:56:59 -696.965188 2.3185 BFGS: 122 16:56:59 -697.125305 2.3088 BFGS: 123 16:57:00 -697.284277 2.2988 BFGS: 124 16:57:00 -697.442161 2.2883 BFGS: 125 16:57:00 -697.599016 2.2775 BFGS: 126 16:57:00 -697.754902 2.2664 BFGS: 127 16:57:00 -697.909881 2.2552 BFGS: 128 16:57:00 -698.064016 2.2437 BFGS: 129 16:57:00 -698.217374 2.2321 BFGS: 130 16:57:01 -698.370021 2.2205 BFGS: 131 16:57:01 -698.522027 2.2089 BFGS: 132 16:57:01 -698.673458 2.1974 BFGS: 133 16:57:02 -698.824377 2.1860 BFGS: 134 16:57:02 -698.974840 2.1749 BFGS: 135 16:57:02 -699.124865 2.1642 BFGS: 136 16:57:02 -699.274450 2.1538 BFGS: 137 16:57:02 -699.423598 2.1438 BFGS: 138 16:57:02 -699.572307 2.1341 BFGS: 139 16:57:03 -699.720580 2.1246 BFGS: 140 16:57:03 -699.868415 2.1155 BFGS: 141 16:57:03 -700.015812 2.1066 BFGS: 142 16:57:04 -700.162772 2.0980 BFGS: 143 16:57:04 -700.309292 2.0897 BFGS: 144 16:57:04 -700.455372 2.0815 BFGS: 145 16:57:04 -700.601011 2.0736 BFGS: 146 16:57:05 -700.746206 2.0658 BFGS: 147 16:57:05 -700.890957 2.0582 BFGS: 148 16:57:05 -701.035262 2.0508 BFGS: 149 16:57:05 -701.179118 2.0436 BFGS: 150 16:57:06 -701.322526 2.0365 BFGS: 151 16:57:06 -701.465482 2.0296 BFGS: 152 16:57:06 -701.607986 2.0228 BFGS: 153 16:57:06 -701.750035 2.0161 BFGS: 154 16:57:06 -701.891629 2.0096 BFGS: 155 16:57:06 -702.032765 2.0031 BFGS: 156 16:57:07 -702.173444 1.9969 BFGS: 157 16:57:07 -702.313662 1.9907 BFGS: 158 16:57:07 -702.453420 1.9846 BFGS: 159 16:57:07 -702.592717 1.9787 BFGS: 160 16:57:07 -702.731550 1.9728 BFGS: 161 16:57:07 -702.869921 1.9671 BFGS: 162 16:57:08 -703.007827 1.9614 BFGS: 163 16:57:08 -703.145269 1.9559 BFGS: 164 16:57:08 -703.282245 1.9505 BFGS: 165 16:57:08 -703.418757 1.9451 BFGS: 166 16:57:08 -703.554802 1.9398 BFGS: 167 16:57:09 -703.690382 1.9347 BFGS: 168 16:57:09 -703.825496 1.9296 BFGS: 169 16:57:09 -703.960144 1.9246 BFGS: 170 16:57:09 -704.094327 1.9197 BFGS: 171 16:57:09 -704.228043 1.9149 BFGS: 172 16:57:09 -704.361295 1.9101 BFGS: 173 16:57:09 -704.494081 1.9054 BFGS: 174 16:57:10 -704.626402 1.9008 BFGS: 175 16:57:10 -704.758259 1.8963 BFGS: 176 16:57:10 -704.889652 1.8919 BFGS: 177 16:57:10 -705.020582 1.8875 BFGS: 178 16:57:10 -705.151048 1.8832 BFGS: 179 16:57:10 -705.281051 1.8789 BFGS: 180 16:57:10 -705.410592 1.8747 BFGS: 181 16:57:11 -705.539671 1.8706 BFGS: 182 16:57:11 -705.668289 1.8666 BFGS: 183 16:57:11 -705.796445 1.8626 BFGS: 184 16:57:11 -705.924140 1.8586 BFGS: 185 16:57:11 -706.051374 1.8548 BFGS: 186 16:57:11 -706.178148 1.8509 BFGS: 187 16:57:11 -706.304461 1.8472 BFGS: 188 16:57:12 -706.430314 1.8434 BFGS: 189 16:57:12 -706.555706 1.8397 BFGS: 190 16:57:12 -706.680637 1.8361 BFGS: 191 16:57:12 -706.805106 1.8325 BFGS: 192 16:57:12 -706.929114 1.8290 BFGS: 193 16:57:12 -707.052658 1.8255 BFGS: 194 16:57:13 -707.175739 1.8220 BFGS: 195 16:57:13 -707.298356 1.8186 BFGS: 196 16:57:13 -707.420506 1.8152 BFGS: 197 16:57:13 -707.542189 1.8118 BFGS: 198 16:57:13 -707.663402 1.8085 BFGS: 199 16:57:13 -707.784144 1.8052 BFGS: 200 16:57:14 -707.904412 1.8019 BFGS: 201 16:57:14 -708.024204 1.7987 BFGS: 202 16:57:14 -708.143518 1.7955 BFGS: 203 16:57:14 -708.262348 1.7923 BFGS: 204 16:57:14 -708.380693 1.7891 BFGS: 205 16:57:15 -708.498559 1.7859 BFGS: 206 16:57:15 -708.617535 1.7830 BFGS: 207 16:57:15 -708.777763 1.8273 BFGS: 208 16:57:15 -709.016094 2.1160 BFGS: 209 16:57:15 -709.332070 1.9987 BFGS: 210 16:57:15 -709.700427 1.8048 BFGS: 211 16:57:16 -709.924503 1.7035 BFGS: 212 16:57:16 -710.108978 1.6492 BFGS: 213 16:57:16 -710.279699 1.6098 BFGS: 214 16:57:16 -710.442801 1.5778 BFGS: 215 16:57:16 -710.600671 1.5501 BFGS: 216 16:57:16 -710.754495 1.5253 BFGS: 217 16:57:16 -710.904968 1.5026 BFGS: 218 16:57:17 -711.052540 1.4817 BFGS: 219 16:57:17 -711.197522 1.4623 BFGS: 220 16:57:17 -711.340148 1.4441 BFGS: 221 16:57:17 -711.480595 1.4271 BFGS: 222 16:57:17 -711.619000 1.4109 BFGS: 223 16:57:17 -711.755470 1.3957 BFGS: 224 16:57:18 -711.890081 1.3812 BFGS: 225 16:57:18 -712.022887 1.3675 BFGS: 226 16:57:18 -712.153926 1.3545 BFGS: 227 16:57:18 -712.283222 1.3421 BFGS: 228 16:57:18 -712.410790 1.3304 BFGS: 229 16:57:18 -712.536640 1.3193 BFGS: 230 16:57:18 -712.660776 1.3087 BFGS: 231 16:57:19 -712.783201 1.2987 BFGS: 232 16:57:19 -712.903917 1.2892 BFGS: 233 16:57:19 -713.022927 1.2801 BFGS: 234 16:57:19 -713.140234 1.2715 BFGS: 235 16:57:19 -713.255846 1.2633 BFGS: 236 16:57:19 -713.369769 1.2554 BFGS: 237 16:57:19 -713.482015 1.2478 BFGS: 238 16:57:20 -713.592597 1.2405 BFGS: 239 16:57:20 -713.701530 1.2335 BFGS: 240 16:57:20 -713.808832 1.2267 BFGS: 241 16:57:20 -713.914522 1.2200 BFGS: 242 16:57:20 -714.018620 1.2135 BFGS: 243 16:57:20 -714.121151 1.2072 BFGS: 244 16:57:20 -714.222658 1.2010 BFGS: 245 16:57:20 -714.325164 1.1996 BFGS: 246 16:57:21 -714.427417 1.2000 BFGS: 247 16:57:21 -714.543238 1.1879 BFGS: 248 16:57:21 -714.744386 1.4882 BFGS: 249 16:57:21 -714.926336 1.6874 BFGS: 250 16:57:21 -715.906019 1.7481 BFGS: 251 16:57:21 -716.277179 1.3370 BFGS: 252 16:57:21 -716.522854 1.3387 BFGS: 253 16:57:22 -716.760511 1.3400 BFGS: 254 16:57:22 -716.989311 1.3390 BFGS: 255 16:57:22 -717.208697 1.3373 BFGS: 256 16:57:22 -717.419429 1.3344 BFGS: 257 16:57:22 -717.622108 1.3306 BFGS: 258 16:57:22 -717.817321 1.3257 BFGS: 259 16:57:22 -718.005526 1.3199 BFGS: 260 16:57:22 -718.187123 1.3131 BFGS: 261 16:57:23 -718.362453 1.3054 BFGS: 262 16:57:23 -718.531823 1.2968 BFGS: 263 16:57:23 -718.695511 1.2932 BFGS: 264 16:57:23 -718.853774 1.2964 BFGS: 265 16:57:23 -719.006856 1.2980 BFGS: 266 16:57:23 -719.154987 1.2981 BFGS: 267 16:57:23 -719.298391 1.2966 BFGS: 268 16:57:24 -719.437284 1.2936 BFGS: 269 16:57:24 -719.571877 1.2890 BFGS: 270 16:57:24 -719.702374 1.2830 BFGS: 271 16:57:24 -719.828974 1.2756 BFGS: 272 16:57:24 -719.951870 1.2669 BFGS: 273 16:57:24 -720.071247 1.2569 BFGS: 274 16:57:24 -720.187286 1.2458 BFGS: 275 16:57:25 -720.300158 1.2337 BFGS: 276 16:57:25 -720.410030 1.2205 BFGS: 277 16:57:25 -720.517059 1.2065 BFGS: 278 16:57:25 -720.621400 1.1917 BFGS: 279 16:57:25 -720.723199 1.1761 BFGS: 280 16:57:25 -720.822598 1.1600 BFGS: 281 16:57:26 -720.919736 1.1433 BFGS: 282 16:57:26 -721.014751 1.1261 BFGS: 283 16:57:26 -721.107781 1.1085 BFGS: 284 16:57:26 -721.198968 1.0907 BFGS: 285 16:57:26 -721.288466 1.0725 BFGS: 286 16:57:26 -721.376450 1.0542 BFGS: 287 16:57:26 -721.463128 1.0357 BFGS: 288 16:57:26 -721.548769 1.0171 BFGS: 289 16:57:27 -721.633747 0.9985 BFGS: 290 16:57:27 -721.718602 0.9798 BFGS: 291 16:57:27 -721.804070 0.9608 BFGS: 292 16:57:27 -721.887211 0.9385 BFGS: 293 16:57:27 -721.976429 0.9415 BFGS: 294 16:57:27 -722.162611 0.9900 BFGS: 295 16:57:27 -722.283964 1.1105 BFGS: 296 16:57:28 -722.382239 1.1920 BFGS: 297 16:57:28 -722.478935 1.2304 BFGS: 298 16:57:28 -722.575449 1.2521 BFGS: 299 16:57:28 -722.672187 1.2670 BFGS: 300 16:57:28 -722.769284 1.2797 BFGS: 301 16:57:28 -722.868527 1.2898 BFGS: 302 16:57:28 -722.972428 1.2969 BFGS: 303 16:57:28 -723.084448 1.3014 BFGS: 304 16:57:29 -723.210028 1.3041 BFGS: 305 16:57:29 -723.358509 1.3067 BFGS: 306 16:57:29 -723.545352 1.3124 BFGS: 307 16:57:29 -723.785989 1.3242 BFGS: 308 16:57:29 -724.062113 1.3344 BFGS: 309 16:57:29 -724.322786 1.3419 BFGS: 310 16:57:29 -724.555624 1.3306 BFGS: 311 16:57:29 -724.768212 1.3080 BFGS: 312 16:57:30 -724.966470 1.2802 BFGS: 313 16:57:30 -725.154251 1.2507 BFGS: 314 16:57:30 -725.334115 1.2213 BFGS: 315 16:57:30 -725.507866 1.1930 BFGS: 316 16:57:30 -725.676782 1.2292 BFGS: 317 16:57:30 -725.841809 1.3231 BFGS: 318 16:57:30 -726.003647 1.4074 BFGS: 319 16:57:30 -726.162839 1.4834 BFGS: 320 16:57:31 -726.319798 1.5520 BFGS: 321 16:57:31 -726.474858 1.6141 BFGS: 322 16:57:31 -726.628278 1.6704 BFGS: 323 16:57:31 -726.780273 1.7215 BFGS: 324 16:57:31 -726.931015 1.7679 BFGS: 325 16:57:31 -727.080648 1.8099 BFGS: 326 16:57:31 -727.229288 1.8481 BFGS: 327 16:57:32 -727.377030 1.8827 BFGS: 328 16:57:32 -727.523951 1.9141 BFGS: 329 16:57:32 -727.670111 1.9423 BFGS: 330 16:57:32 -727.815552 1.9677 BFGS: 331 16:57:32 -727.960300 1.9905 BFGS: 332 16:57:32 -728.104359 2.0108 BFGS: 333 16:57:32 -728.247715 2.0287 BFGS: 334 16:57:32 -728.390328 2.0444 BFGS: 335 16:57:33 -728.532131 2.0580 BFGS: 336 16:57:33 -728.673041 2.0695 BFGS: 337 16:57:33 -728.812971 2.0789 BFGS: 338 16:57:33 -728.951834 2.0864 BFGS: 339 16:57:33 -729.089538 2.0919 BFGS: 340 16:57:33 -729.225986 2.0954 BFGS: 341 16:57:33 -729.361079 2.0970 BFGS: 342 16:57:33 -729.494714 2.0966 BFGS: 343 16:57:34 -729.626788 2.0943 BFGS: 344 16:57:34 -729.757194 2.0900 BFGS: 345 16:57:34 -729.885827 2.0838 BFGS: 346 16:57:34 -730.012580 2.0756 BFGS: 347 16:57:34 -730.137349 2.0654 BFGS: 348 16:57:34 -730.260033 2.0532 BFGS: 349 16:57:34 -730.380534 2.0391 BFGS: 350 16:57:34 -730.498759 2.0229 BFGS: 351 16:57:35 -730.616350 2.0048 BFGS: 352 16:57:35 -731.028311 3.6517 BFGS: 353 16:57:35 -731.360248 4.2899 BFGS: 354 16:57:35 -733.267165 2.9764 BFGS: 355 16:57:35 -734.110974 2.7564 BFGS: 356 16:57:35 -734.367017 2.4987 BFGS: 357 16:57:35 -734.633794 2.3202 BFGS: 358 16:57:35 -734.872932 2.1694 BFGS: 359 16:57:36 -735.096819 2.0369 BFGS: 360 16:57:36 -735.305651 1.9141 BFGS: 361 16:57:36 -735.500538 1.7996 BFGS: 362 16:57:36 -735.682178 1.6909 BFGS: 363 16:57:36 -735.850982 1.5873 BFGS: 364 16:57:36 -736.007414 1.4872 BFGS: 365 16:57:36 -736.151867 1.3901 BFGS: 366 16:57:37 -736.284809 1.2948 BFGS: 367 16:57:37 -736.406727 1.2009 BFGS: 368 16:57:37 -736.518163 1.1190 BFGS: 369 16:57:37 -736.619691 1.0447 BFGS: 370 16:57:37 -736.711915 0.9738 BFGS: 371 16:57:37 -736.795460 0.9065 BFGS: 372 16:57:37 -736.870961 0.8426 BFGS: 373 16:57:37 -736.939061 0.7825 BFGS: 374 16:57:38 -737.000399 0.7260 BFGS: 375 16:57:38 -737.055610 0.6733 BFGS: 376 16:57:38 -737.105316 0.6246 BFGS: 377 16:57:38 -737.150121 0.5800 BFGS: 378 16:57:38 -737.190608 0.5396 BFGS: 379 16:57:38 -737.227336 0.5059 BFGS: 380 16:57:38 -737.260832 0.5182 BFGS: 381 16:57:38 -737.291588 0.5241 BFGS: 382 16:57:39 -737.320062 0.5230 BFGS: 383 16:57:39 -737.346671 0.5148 BFGS: 384 16:57:39 -737.371792 0.5012 BFGS: 385 16:57:39 -737.395765 0.5291 BFGS: 386 16:57:39 -737.418889 0.5527 BFGS: 387 16:57:39 -737.441437 0.5718 BFGS: 388 16:57:39 -737.463655 0.5861 BFGS: 389 16:57:40 -737.485784 0.5951 BFGS: 390 16:57:40 -737.508076 0.5982 BFGS: 391 16:57:40 -737.530841 0.5944 BFGS: 392 16:57:40 -737.554531 0.5815 BFGS: 393 16:57:40 -737.579985 0.5549 BFGS: 394 16:57:40 -737.606480 0.5029 BFGS: 395 16:57:40 -737.624330 0.4552 BFGS: 396 16:57:41 -737.647378 0.3772 BFGS: 397 16:57:41 -737.662501 0.2978 BFGS: 398 16:57:41 -737.680785 0.2128 BFGS: 399 16:57:41 -737.705424 0.2979 BFGS: 400 16:57:41 -737.721718 0.3329 BFGS: 401 16:57:41 -737.734475 0.3479 BFGS: 402 16:57:42 -737.745234 0.3570 BFGS: 403 16:57:42 -737.754386 0.3621 BFGS: 404 16:57:42 -737.762038 0.3666 BFGS: 405 16:57:42 -737.768478 0.3688 BFGS: 406 16:57:42 -737.774065 0.3829 BFGS: 407 16:57:42 -737.779579 0.4304 BFGS: 408 16:57:42 -737.786295 0.4862 BFGS: 409 16:57:43 -737.796770 0.5268 BFGS: 410 16:57:43 -737.808200 0.5391 BFGS: 411 16:57:43 -737.820865 0.4951 BFGS: 412 16:57:43 -737.833161 0.4736 BFGS: 413 16:57:43 -737.841393 0.4821 BFGS: 414 16:57:43 -737.848433 0.3995 BFGS: 415 16:57:43 -737.860551 0.2802 BFGS: 416 16:57:43 -737.872966 0.3054 BFGS: 417 16:57:44 -737.879478 0.3085 BFGS: 418 16:57:44 -737.884757 0.3120 BFGS: 419 16:57:44 -737.889622 0.3130 BFGS: 420 16:57:44 -737.894555 0.3141 BFGS: 421 16:57:44 -737.900254 0.3131 BFGS: 422 16:57:44 -737.907285 0.3081 BFGS: 423 16:57:44 -737.914767 0.2961 BFGS: 424 16:57:45 -737.922890 0.2730 BFGS: 425 16:57:45 -737.931294 0.2327 BFGS: 426 16:57:45 -737.939059 0.1993 BFGS: 427 16:57:45 -737.943271 0.1717 BFGS: 428 16:57:45 -737.947436 0.1465 BFGS: 429 16:57:45 -737.950573 0.1346 BFGS: 430 16:57:45 -737.952757 0.1260 BFGS: 431 16:57:46 -737.954090 0.1203 BFGS: 432 16:57:46 -737.955101 0.1083 BFGS: 433 16:57:46 -737.956256 0.0953 BFGS: 434 16:57:46 -737.957683 0.0775 BFGS: 435 16:57:46 -737.959072 0.0965 BFGS: 436 16:57:46 -737.960183 0.1246 BFGS: 437 16:57:46 -737.961206 0.1262 BFGS: 438 16:57:46 -737.962419 0.1073 BFGS: 439 16:57:47 -737.963647 0.1166 BFGS: 440 16:57:47 -737.964443 0.1244 BFGS: 441 16:57:47 -737.964845 0.1184 BFGS: 442 16:57:47 -737.965199 0.1102 BFGS: 443 16:57:47 -737.965751 0.1014 BFGS: 444 16:57:47 -737.966475 0.0968 BFGS: 445 16:57:47 -737.967157 0.0981 BFGS: 446 16:57:48 -737.967660 0.0976 BFGS: 447 16:57:48 -737.968115 0.0887 BFGS: 448 16:57:48 -737.968657 0.0656 BFGS: 449 16:57:48 -737.969201 0.0602 BFGS: 450 16:57:48 -737.969586 0.0586 BFGS: 451 16:57:48 -737.969847 0.0523 BFGS: 452 16:57:48 -737.970130 0.0515 BFGS: 453 16:57:49 -737.970525 0.0486 BFGS: 454 16:57:49 -737.970946 0.0440 BFGS: 455 16:57:49 -737.971232 0.0332 BFGS: 456 16:57:49 -737.971363 0.0276 BFGS: 457 16:57:49 -737.971426 0.0202 BFGS: 458 16:57:49 -737.971464 0.0140 BFGS: 459 16:57:49 -737.971485 0.0128 BFGS: 460 16:57:49 -737.971496 0.0117 BFGS: 461 16:57:50 -737.971505 0.0104 BFGS: 462 16:57:50 -737.971513 0.0121 BFGS: 463 16:57:50 -737.971521 0.0127 BFGS: 464 16:57:50 -737.971532 0.0128 BFGS: 465 16:57:50 -737.971546 0.0129 BFGS: 466 16:57:50 -737.971563 0.0182 BFGS: 467 16:57:50 -737.971581 0.0227 BFGS: 468 16:57:50 -737.971599 0.0238 BFGS: 469 16:57:51 -737.971621 0.0219 BFGS: 470 16:57:51 -737.971650 0.0216 BFGS: 471 16:57:51 -737.971676 0.0167 BFGS: 472 16:57:51 -737.971692 0.0109 BFGS: 473 16:57:51 -737.971699 0.0102 BFGS: 474 16:57:51 -737.971703 0.0094 BFGS: 475 16:57:51 -737.971706 0.0082 BFGS: 476 16:57:52 -737.971709 0.0069 BFGS: 477 16:57:52 -737.971711 0.0056 BFGS: 478 16:57:52 -737.971713 0.0044 BFGS: 479 16:57:52 -737.971715 0.0032 BFGS: 480 16:57:52 -737.971716 0.0032 BFGS: 481 16:57:52 -737.971717 0.0019 BFGS: 482 16:57:52 -737.971717 0.0008 BFGS: 483 16:57:52 -737.971717 0.0007 BFGS: 484 16:57:53 -737.971717 0.0007 BFGS: 485 16:57:53 -737.971717 0.0006 BFGS: 486 16:57:53 -737.971717 0.0005 BFGS: 487 16:57:53 -737.971717 0.0004 BFGS: 488 16:57:53 -737.971717 0.0003 BFGS: 489 16:57:53 -737.971717 0.0002 BFGS: 490 16:57:53 -737.971717 0.0001 BFGS: 491 16:57:54 -737.971717 0.0000 BFGS: 492 16:57:54 -737.971717 0.0000 BFGS: 493 16:57:54 -737.971717 0.0000 BFGS: 494 16:57:54 -737.971717 0.0000 BFGS: 495 16:57:54 -737.971717 0.0000 BFGS: 496 16:57:54 -737.971717 0.0000 BFGS: 497 16:57:54 -737.971717 0.0000 BFGS: 498 16:57:55 -737.971717 0.0000 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