element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 14:13:53 778.598775 12.4659 BFGS: 1 14:13:53 -138.591414 8.0836 BFGS: 2 14:13:54 -213.962011 7.1229 BFGS: 3 14:13:54 -268.726840 6.4766 BFGS: 4 14:13:54 -1255.940438 5.7312 BFGS: 5 14:13:54 -335.355972 5.6338 BFGS: 6 14:13:55 -365.585762 5.8877 BFGS: 7 14:13:55 -373.209215 7.0279 BFGS: 8 14:13:55 -376.155547 7.9575 BFGS: 9 14:13:56 -381.176744 8.2812 BFGS: 10 14:13:56 -392.826623 9.2046 BFGS: 11 14:13:57 -550.175014 8.7862 BFGS: 12 14:13:57 -902.540206 7.1597 BFGS: 13 14:13:58 -921.668437 5.4396 BFGS: 14 14:13:58 -941.439332 3.8853 BFGS: 15 14:13:59 -955.944176 2.9893 BFGS: 16 14:14:00 -964.772545 1.8981 BFGS: 17 14:14:01 -970.017259 1.2179 BFGS: 18 14:14:02 -973.065738 1.4229 BFGS: 19 14:14:02 -974.568262 1.4743 BFGS: 20 14:14:03 -976.655337 1.1421 BFGS: 21 14:14:03 -977.715524 0.9755 BFGS: 22 14:14:04 -979.332794 0.9017 BFGS: 23 14:14:04 -980.737972 0.9155 BFGS: 24 14:14:05 -982.171708 0.9432 BFGS: 25 14:14:05 -983.666471 0.9726 BFGS: 26 14:14:05 -985.223962 1.0917 BFGS: 27 14:14:06 -986.839686 1.2096 BFGS: 28 14:14:06 -988.504889 1.3215 BFGS: 29 14:14:06 -990.212826 1.4286 BFGS: 30 14:14:07 -991.957625 1.5315 BFGS: 31 14:14:07 -993.732112 1.6301 BFGS: 32 14:14:07 -995.527452 1.7241 BFGS: 33 14:14:08 -997.333148 1.8128 BFGS: 34 14:14:08 -999.137504 1.8953 BFGS: 35 14:14:09 -1000.928365 1.9703 BFGS: 36 14:14:09 -1002.694237 2.0362 BFGS: 37 14:14:10 -1004.425774 2.0908 BFGS: 38 14:14:11 -1006.117773 2.1310 BFGS: 39 14:14:12 -1007.771796 2.1525 BFGS: 40 14:14:13 -1009.399660 2.1488 BFGS: 41 14:14:15 -1011.028150 2.1099 BFGS: 42 14:14:16 -1012.705878 2.0184 BFGS: 43 14:14:18 -1014.515368 1.8398 BFGS: 44 14:14:19 -874.219635 3.2594 BFGS: 45 14:14:22 -876.104458 2.9985 BFGS: 46 14:14:23 -878.617532 2.8721 BFGS: 47 14:14:25 -882.311198 2.6868 BFGS: 48 14:14:27 -887.674141 2.2842 BFGS: 49 14:14:28 -892.332876 1.6782 BFGS: 50 14:14:31 -895.558832 1.3990 BFGS: 51 14:14:33 -898.253997 1.0036 BFGS: 52 14:14:34 -900.388439 0.5694 BFGS: 53 14:14:35 -901.746425 0.7473 BFGS: 54 14:14:37 -902.726265 0.8939 BFGS: 55 14:14:39 -896.102139 4.1635 BFGS: 56 14:14:40 -905.933812 3.7052 BFGS: 57 14:14:44 -915.137833 3.5921 BFGS: 58 14:14:46 -681.423756 4.7247 BFGS: 59 14:14:47 -690.155317 4.3900 BFGS: 60 14:14:49 -698.416809 4.0360 BFGS: 61 14:14:51 -706.128411 3.6212 BFGS: 62 14:14:53 -713.109776 3.4425 BFGS: 63 14:14:55 -719.237840 3.3104 BFGS: 64 14:14:56 -724.659391 3.0987 BFGS: 65 14:14:58 -729.967809 2.7462 BFGS: 66 14:14:59 -735.200655 2.2202 BFGS: 67 14:15:01 -739.452351 1.6315 BFGS: 68 14:15:03 -945.278089 2.4264 BFGS: 69 14:15:05 -743.108900 1.1870 BFGS: 70 14:15:07 -744.475748 1.0111 BFGS: 71 14:15:10 -948.865660 2.5979 BFGS: 72 14:15:12 -951.751359 2.4115 BFGS: 73 14:15:13 -736.579008 2.2009 BFGS: 74 14:15:16 -742.635304 1.4434 BFGS: 75 14:15:18 -945.507063 2.7623 BFGS: 76 14:15:21 -745.649466 1.0026 BFGS: 77 14:15:23 -746.768743 0.8126 BFGS: 78 14:15:24 -939.741988 2.9417 BFGS: 79 14:15:25 -949.185171 2.5631 BFGS: 80 14:15:27 -741.727958 1.5837 BFGS: 81 14:15:29 -744.960777 1.1503 BFGS: 82 14:15:31 -944.866867 2.7386 BFGS: 83 14:15:32 -746.777518 0.8693 BFGS: 84 14:15:33 -950.729812 2.4763 BFGS: 85 14:15:35 -747.052932 0.8298 BFGS: 86 14:15:36 -951.760492 2.4203 BFGS: 87 14:15:37 -747.132365 0.8228 BFGS: 88 14:15:40 -951.985215 2.4068 BFGS: 89 14:15:41 -747.201111 0.8204 BFGS: 90 14:15:42 -952.145701 2.3937 BFGS: 91 14:15:44 -952.110595 2.3701 BFGS: 92 14:15:46 -952.287618 2.3912 BFGS: 93 14:15:48 -952.337426 2.4005 BFGS: 94 14:15:49 -952.651843 2.4695 BFGS: 95 14:15:51 -952.801647 2.4958 BFGS: 96 14:15:53 -952.920240 2.4988 BFGS: 97 14:15:55 -953.002147 2.4895 BFGS: 98 14:15:56 -953.096346 2.4762 BFGS: 99 14:15:59 -953.177537 2.4672 BFGS: 100 14:16:01 -953.262096 2.4592 BFGS: 101 14:16:03 -953.387754 2.4418 BFGS: 102 14:16:07 -953.633909 2.3932 BFGS: 103 14:16:10 -746.274059 0.8646 BFGS: 104 14:16:14 -954.117062 2.3134 BFGS: 105 14:16:16 -954.376227 2.2862 BFGS: 106 14:16:17 -746.537480 1.0367 BFGS: 107 14:16:18 -955.371241 2.2367 BFGS: 108 14:16:20 -746.866040 0.8286 BFGS: 109 14:16:20 -746.900932 0.8059 BFGS: 110 14:16:22 -747.013185 0.7186 BFGS: 111 14:16:24 -954.838600 2.4061 BFGS: 112 14:16:26 -955.157681 2.3568 BFGS: 113 14:16:27 -745.945487 1.0971 BFGS: 114 14:16:28 -746.590328 0.8669 BFGS: 115 14:16:29 -954.886835 2.4364 BFGS: 116 14:16:31 -746.781460 0.7945 BFGS: 117 14:16:34 -746.866147 0.7651 BFGS: 118 14:16:35 -953.718473 2.5034 BFGS: 119 14:16:38 -746.982208 0.7326 BFGS: 120 14:16:39 -955.121208 2.3639 BFGS: 121 14:16:40 -747.004754 0.7398 BFGS: 122 14:16:41 -747.020770 0.7412 BFGS: 123 14:16:42 -950.104135 2.3155 BFGS: 124 14:16:45 -954.270907 2.3410 BFGS: 125 14:16:47 -743.937240 1.0130 BFGS: 126 14:16:50 -745.617096 0.8230 BFGS: 127 14:16:52 -951.706745 2.2816 BFGS: 128 14:16:54 -746.490038 0.8095 BFGS: 129 14:16:56 -746.894751 0.7936 BFGS: 130 14:16:59 -948.053257 2.3777 BFGS: 131 14:17:01 -954.208888 2.3174 BFGS: 132 14:17:03 -743.700237 1.0163 BFGS: 133 14:17:05 -745.329786 0.9044 BFGS: 134 14:17:07 -951.273955 2.3340 BFGS: 135 14:17:10 -746.309946 0.8431 BFGS: 136 14:17:12 -746.808349 0.8048 BFGS: 137 14:17:14 -947.802218 2.4347 BFGS: 138 14:17:15 -954.272925 2.3173 BFGS: 139 14:17:16 -743.478262 1.0895 BFGS: 140 14:17:18 -745.109607 0.9559 BFGS: 141 14:17:20 -951.133903 2.3747 BFGS: 142 14:17:22 -746.178958 0.8633 BFGS: 143 14:17:24 -746.746143 0.8085 BFGS: 144 14:17:27 -947.678250 2.4805 BFGS: 145 14:17:29 -954.328551 2.3225 BFGS: 146 14:17:32 -743.330317 1.1485 BFGS: 147 14:17:34 -744.972612 0.9893 BFGS: 148 14:17:38 -951.092280 2.4062 BFGS: 149 14:17:41 -746.098177 0.8749 BFGS: 150 14:17:43 -746.708352 0.8081 BFGS: 151 14:17:45 -947.574000 2.5178 BFGS: 152 14:17:47 -954.357217 2.3297 BFGS: 153 14:17:49 -743.249545 1.1866 BFGS: 154 14:17:52 -744.897473 1.0099 BFGS: 155 14:17:53 -951.077497 2.4306 BFGS: 156 14:17:55 -746.054200 0.8807 BFGS: 157 14:17:56 -746.688920 0.8054 BFGS: 158 14:18:00 -947.474576 2.5478 BFGS: 159 14:18:01 -954.362950 2.3372 BFGS: 160 14:18:02 -743.218805 1.2097 BFGS: 161 14:18:05 -744.863848 1.0217 BFGS: 162 14:18:06 -951.066819 2.4493 BFGS: 163 14:18:09 -746.034619 0.8828 BFGS: 164 14:18:13 -746.681787 0.8018 BFGS: 165 14:18:14 -947.378992 2.5715 BFGS: 166 14:18:17 -954.352699 2.3442 BFGS: 167 14:18:18 -743.221273 1.2223 BFGS: 168 14:18:20 -744.856230 1.0277 BFGS: 169 14:18:21 -951.053206 2.4634 BFGS: 170 14:18:22 -746.030271 0.8828 BFGS: 171 14:18:24 -746.682456 0.7981 BFGS: 172 14:18:27 -947.287433 2.5898 BFGS: 173 14:18:29 -954.331907 2.3503 BFGS: 174 14:18:31 -743.243585 1.2280 BFGS: 175 14:18:33 -744.863891 1.0300 BFGS: 176 14:18:34 -951.034788 2.4740 BFGS: 177 14:18:37 -746.035002 0.8817 BFGS: 178 14:18:40 -746.687931 0.7945 BFGS: 179 14:18:43 -947.199722 2.6039 BFGS: 180 14:18:46 -954.304317 2.3554 BFGS: 181 14:18:49 -743.276349 1.2293 BFGS: 182 14:18:51 -744.879878 1.0302 BFGS: 183 14:18:54 -951.011629 2.4819 BFGS: 184 14:18:55 -746.044878 0.8799 BFGS: 185 14:18:57 -746.696267 0.7913 BFGS: 186 14:19:00 -947.115594 2.6148 BFGS: 187 14:19:01 -954.272546 2.3596 BFGS: 188 14:19:03 -743.313506 1.2281 BFGS: 189 14:19:05 -744.899891 1.0292 BFGS: 190 14:19:07 -950.984602 2.4878 BFGS: 191 14:19:11 -746.057438 0.8780 BFGS: 192 14:19:14 -746.706191 0.7884 BFGS: 193 14:19:16 -947.034952 2.6233 BFGS: 194 14:19:18 -954.238517 2.3631 BFGS: 195 14:19:21 -743.351413 1.2254 BFGS: 196 14:19:23 -744.921360 1.0275 BFGS: 197 14:19:24 -950.954874 2.4922 BFGS: 198 14:19:27 -746.071158 0.8761 BFGS: 199 14:19:30 -746.716852 0.7859 BFGS: 200 14:19:33 -946.957891 2.6299 BFGS: 201 14:19:34 -954.203681 2.3660 BFGS: 202 14:19:36 -743.388025 1.2220 BFGS: 203 14:19:38 -744.942791 1.0255 BFGS: 204 14:19:39 -950.923636 2.4957 BFGS: 205 14:19:41 -746.085103 0.8742 BFGS: 206 14:19:44 -746.727676 0.7838 BFGS: 207 14:19:45 -946.884615 2.6353 BFGS: 208 14:19:47 -954.169117 2.3685 BFGS: 209 14:19:50 -743.422299 1.2185 BFGS: 210 14:19:54 -744.963356 1.0234 BFGS: 211 14:19:56 -950.891943 2.4984 BFGS: 212 14:19:58 -746.098706 0.8724 BFGS: 213 14:19:59 -746.738285 0.7818 BFGS: 214 14:20:01 -946.815337 2.6397 BFGS: 215 14:20:03 -954.135600 2.3706 BFGS: 216 14:20:04 -743.453795 1.2149 BFGS: 217 14:20:07 -744.982631 1.0213 BFGS: 218 14:20:08 -950.860643 2.5006 BFGS: 219 14:20:11 -746.111643 0.8707 BFGS: 220 14:20:12 -746.748438 0.7801 BFGS: 221 14:20:16 -946.750214 2.6434 BFGS: 222 14:20:18 -954.103646 2.3725 BFGS: 223 14:20:19 -743.482423 1.2115 BFGS: 224 14:20:21 -745.000437 1.0194 BFGS: 225 14:20:23 -950.830367 2.5024 BFGS: 226 14:20:24 -746.123743 0.8692 BFGS: 227 14:20:25 -746.757996 0.7786 BFGS: 228 14:20:28 -946.689309 2.6466 BFGS: 229 14:20:29 -954.073565 2.3741 BFGS: 230 14:20:32 -743.508288 1.2083 BFGS: 231 14:20:34 -745.016739 1.0175 BFGS: 232 14:20:35 -950.801542 2.5040 BFGS: 233 14:20:37 -746.134938 0.8678 BFGS: 234 14:20:41 -746.766892 0.7772 BFGS: 235 14:20:43 -946.632592 2.6493 BFGS: 236 14:20:45 -954.045507 2.3755 BFGS: 237 14:20:48 -743.531591 1.2054 BFGS: 238 14:20:51 -745.031588 1.0159 BFGS: 239 14:20:54 -950.774423 2.5054 BFGS: 240 14:20:56 -746.145223 0.8666 BFGS: 241 14:20:59 -746.775105 0.7760 BFGS: 242 14:21:01 -946.579944 2.6518 BFGS: 243 14:21:05 -954.019506 2.3768 BFGS: 244 14:21:07 -743.552576 1.2028 BFGS: 245 14:21:09 -745.045078 1.0143 BFGS: 246 14:21:10 -950.749133 2.5065 BFGS: 247 14:21:13 -746.154632 0.8654 BFGS: 248 14:21:14 -746.782650 0.7749 BFGS: 249 14:21:18 -946.531184 2.6539 BFGS: 250 14:21:20 -953.995518 2.3780 BFGS: 251 14:21:21 -743.571493 1.2004 BFGS: 252 14:21:23 -745.057325 1.0129 BFGS: 253 14:21:25 -950.725695 2.5076 BFGS: 254 14:21:28 -746.163220 0.8644 BFGS: 255 14:21:31 -746.789558 0.7739 BFGS: 256 14:21:35 -946.486082 2.6559 BFGS: 257 14:21:37 -953.973444 2.3790 BFGS: 258 14:21:38 -743.588581 1.1982 BFGS: 259 14:21:40 -745.068450 1.0116 BFGS: 260 14:21:42 -950.704067 2.5085 BFGS: 261 14:21:44 -746.171053 0.8635 BFGS: 262 14:21:47 -746.795876 0.7730 BFGS: 263 14:21:48 -946.444385 2.6577 BFGS: 264 14:21:51 -953.953158 2.3800 BFGS: 265 14:21:53 -743.604062 1.1962 BFGS: 266 14:21:55 -745.078571 1.0105 BFGS: 267 14:21:57 -950.684162 2.5094 BFGS: 268 14:22:00 -746.178201 0.8626 BFGS: 269 14:22:01 -746.801651 0.7721 BFGS: 270 14:22:04 -946.405829 2.6593 BFGS: 271 14:22:06 -953.934520 2.3808 BFGS: 272 14:22:08 -743.618132 1.1944 BFGS: 273 14:22:10 -745.087801 1.0094 BFGS: 274 14:22:12 -950.665865 2.5101 BFGS: 275 14:22:14 -746.184732 0.8618 BFGS: 276 14:22:16 -746.806934 0.7714 BFGS: 277 14:22:18 -946.370150 2.6608 BFGS: 278 14:22:19 -953.917386 2.3816 BFGS: 279 14:22:21 -743.630964 1.1927 BFGS: 280 14:22:24 -745.096238 1.0084 BFGS: 281 14:22:27 -950.649052 2.5108 BFGS: 282 14:22:29 -746.190710 0.8611 BFGS: 283 14:22:33 -746.811773 0.7707 BFGS: 284 14:22:38 -946.337093 2.6622 BFGS: 285 14:22:41 -953.901614 2.3823 BFGS: 286 14:22:44 -743.642710 1.1912 BFGS: 287 14:22:47 -745.103974 1.0075 BFGS: 288 14:22:49 -950.633596 2.5115 BFGS: 289 14:22:50 -746.196194 0.8604 BFGS: 290 14:22:54 -746.816214 0.7701 BFGS: 291 14:22:57 -946.306419 2.6634 BFGS: 292 14:22:59 -953.887073 2.3830 BFGS: 293 14:23:01 -743.653500 1.1898 BFGS: 294 14:23:02 -745.111088 1.0067 BFGS: 295 14:23:05 -950.619371 2.5121 BFGS: 296 14:23:07 -746.201239 0.8598 BFGS: 297 14:23:09 -746.820298 0.7695 BFGS: 298 14:23:10 -946.277906 2.6646 BFGS: 299 14:23:12 -953.873640 2.3836 BFGS: 300 14:23:14 -743.663446 1.1885 BFGS: 301 14:23:15 -745.117650 1.0059 BFGS: 302 14:23:17 -950.606261 2.5126 BFGS: 303 14:23:19 -746.205891 0.8593 BFGS: 304 14:23:22 -746.824063 0.7690 BFGS: 305 14:23:25 -946.251352 2.6657 BFGS: 306 14:23:29 -953.861203 2.3841 BFGS: 307 14:23:33 -743.672645 1.1873 BFGS: 308 14:23:37 -745.123722 1.0052 BFGS: 309 14:23:40 -950.594155 2.5131 BFGS: 310 14:23:43 -746.210192 0.8588 BFGS: 311 14:23:46 -746.827543 0.7685 BFGS: 312 14:23:48 -946.226571 2.6667 BFGS: 313 14:23:51 -953.849662 2.3847 BFGS: 314 14:23:52 -743.681180 1.1862 BFGS: 315 14:23:55 -745.129355 1.0046 BFGS: 316 14:23:58 -950.582954 2.5136 BFGS: 317 14:24:00 -746.214180 0.8583 BFGS: 318 14:24:03 -746.830768 0.7680 BFGS: 319 14:24:05 -946.203398 2.6676 BFGS: 320 14:24:07 -953.838928 2.3851 BFGS: 321 14:24:09 -743.689122 1.1852 BFGS: 322 14:24:11 -745.134597 1.0040 BFGS: 323 14:24:12 -950.572569 2.5140 BFGS: 324 14:24:14 -746.217888 0.8579 BFGS: 325 14:24:16 -746.833763 0.7676 BFGS: 326 14:24:18 -946.181684 2.6685 BFGS: 327 14:24:19 -953.828920 2.3856 BFGS: 328 14:24:20 -743.696534 1.1842 BFGS: 329 14:24:22 -745.139489 1.0034 BFGS: 330 14:24:24 -950.562918 2.5144 BFGS: 331 14:24:26 -746.221344 0.8574 BFGS: 332 14:24:28 -746.836553 0.7672 BFGS: 333 14:24:30 -946.161296 2.6693 BFGS: 334 14:24:32 -953.819569 2.3860 BFGS: 335 14:24:36 -743.703470 1.1833 BFGS: 336 14:24:37 -745.144064 1.0029 BFGS: 337 14:24:40 -950.553930 2.5147 BFGS: 338 14:24:43 -746.224573 0.8571 BFGS: 339 14:24:45 -746.839157 0.7669 BFGS: 340 14:24:49 -946.142116 2.6701 BFGS: 341 14:24:51 -953.810811 2.3864 BFGS: 342 14:24:54 -743.709976 1.1825 BFGS: 343 14:24:56 -745.148354 1.0024 BFGS: 344 14:24:58 -950.545542 2.5151 BFGS: 345 14:24:59 -746.227597 0.8567 BFGS: 346 14:25:01 -746.841594 0.7665 BFGS: 347 14:25:04 -946.124038 2.6708 BFGS: 348 14:25:05 -953.802591 2.3868 BFGS: 349 14:25:06 -743.716092 1.1817 BFGS: 350 14:25:08 -745.152385 1.0019 BFGS: 351 14:25:09 -950.537696 2.5154 BFGS: 352 14:25:11 -746.230436 0.8564 BFGS: 353 14:25:15 -746.843879 0.7662 BFGS: 354 14:25:18 -946.106967 2.6715 BFGS: 355 14:25:20 -953.794860 2.3871 BFGS: 356 14:25:21 -743.721855 1.1809 BFGS: 357 14:25:24 -745.156182 1.0014 BFGS: 358 14:25:26 -950.530342 2.5157 BFGS: 359 14:25:29 -746.233106 0.8560 BFGS: 360 14:25:30 -746.846026 0.7659 BFGS: 361 14:25:31 -946.090819 2.6721 BFGS: 362 14:25:33 -953.787574 2.3874 BFGS: 363 14:25:34 -743.727295 1.1802 BFGS: 364 14:25:35 -745.159765 1.0010 BFGS: 365 14:25:36 -950.523437 2.5160 BFGS: 366 14:25:38 -746.235623 0.8557 BFGS: 367 14:25:40 -746.848049 0.7656 BFGS: 368 14:25:42 -946.075518 2.6728 BFGS: 369 14:25:44 -953.780696 2.3877 BFGS: 370 14:25:46 -743.732440 1.1795 BFGS: 371 14:25:47 -745.163153 1.0006 BFGS: 372 14:25:49 -950.516940 2.5163 BFGS: 373 14:25:50 -746.237999 0.8555 BFGS: 374 14:25:52 -746.849957 0.7653 BFGS: 375 14:25:56 -946.060997 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2.3265 BFGS: 8352 15:31:21 -955.308356 2.3188 BFGS: 8353 15:31:21 -746.593126 0.8266 BFGS: 8354 15:31:22 -746.708224 0.8074 BFGS: 8355 15:31:22 -954.980437 2.3334 BFGS: 8356 15:31:22 -746.818339 0.7888 BFGS: 8357 15:31:22 -746.897199 0.7752 BFGS: 8358 15:31:22 -954.421581 2.3580 BFGS: 8359 15:31:22 -746.999048 0.7574 BFGS: 8360 15:31:23 -955.136889 2.3265 BFGS: 8361 15:31:23 -955.308944 2.3188 BFGS: 8362 15:31:23 -746.593503 0.8266 BFGS: 8363 15:31:23 -746.708438 0.8074 BFGS: 8364 15:31:24 -954.981478 2.3334 BFGS: 8365 15:31:24 -746.818402 0.7888 BFGS: 8366 15:31:24 -746.897158 0.7752 BFGS: 8367 15:31:24 -954.423377 2.3579 BFGS: 8368 15:31:24 -746.998878 0.7574 BFGS: 8369 15:31:25 -955.137701 2.3265 BFGS: 8370 15:31:25 -955.309531 2.3188 BFGS: 8371 15:31:25 -746.593879 0.8265 BFGS: 8372 15:31:25 -746.708651 0.8074 BFGS: 8373 15:31:25 -954.982518 2.3333 BFGS: 8374 15:31:25 -746.818465 0.7888 BFGS: 8375 15:31:26 -746.897118 0.7752 BFGS: 8376 15:31:26 -954.425170 2.3578 BFGS: 8377 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15:36:01 -746.845630 0.7855 BFGS: 9755 15:36:01 -746.912507 0.7733 BFGS: 9756 15:36:01 -954.561868 2.3522 BFGS: 9757 15:36:01 -746.999072 0.7573 BFGS: 9758 15:36:01 -955.170485 2.3251 BFGS: 9759 15:36:02 -747.014629 0.7545 BFGS: 9760 15:36:02 -955.281308 2.3201 BFGS: 9761 15:36:02 -955.308401 2.3188 BFGS: 9762 15:36:02 -746.657748 0.8197 BFGS: 9763 15:36:02 -746.754635 0.8022 BFGS: 9764 15:36:03 -955.030577 2.3317 BFGS: 9765 15:36:03 -746.847609 0.7852 BFGS: 9766 15:36:03 -746.914423 0.7730 BFGS: 9767 15:36:03 -954.556311 2.3525 BFGS: 9768 15:36:03 -747.000891 0.7570 BFGS: 9769 15:36:04 -955.165020 2.3254 BFGS: 9770 15:36:04 -955.311692 2.3187 BFGS: 9771 15:36:04 -746.657130 0.8196 BFGS: 9772 15:36:04 -746.753896 0.8022 BFGS: 9773 15:36:04 -955.034249 2.3314 BFGS: 9774 15:36:05 -746.846765 0.7854 BFGS: 9775 15:36:05 -746.913505 0.7731 BFGS: 9776 15:36:05 -954.560649 2.3522 BFGS: 9777 15:36:05 -746.999887 0.7572 BFGS: 9778 15:36:05 -955.168343 2.3252 BFGS: 9779 15:36:05 -747.015408 0.7543 BFGS: 9780 15:36:06 -955.278983 2.3202 BFGS: 9781 15:36:06 -955.306025 2.3189 BFGS: 9782 15:36:06 -746.659203 0.8195 BFGS: 9783 15:36:06 -746.755897 0.8020 BFGS: 9784 15:36:06 -955.028701 2.3318 BFGS: 9785 15:36:06 -746.848682 0.7851 BFGS: 9786 15:36:07 -746.915361 0.7728 BFGS: 9787 15:36:07 -954.555277 2.3525 BFGS: 9788 15:36:07 -747.001648 0.7568 BFGS: 9789 15:36:07 -955.163054 2.3254 BFGS: 9790 15:36:07 -955.309473 2.3188 BFGS: 9791 15:36:08 -746.658528 0.8194 BFGS: 9792 15:36:08 -746.755103 0.8021 BFGS: 9793 15:36:08 -955.032525 2.3315 BFGS: 9794 15:36:08 -746.847785 0.7852 BFGS: 9795 15:36:08 -746.914393 0.7730 BFGS: 9796 15:36:08 -954.559770 2.3522 BFGS: 9797 15:36:09 -747.000596 0.7571 BFGS: 9798 15:36:09 -955.166525 2.3253 BFGS: 9799 15:36:09 -955.312739 2.3186 BFGS: 9800 15:36:09 -746.657919 0.8195 BFGS: 9801 15:36:09 -746.754374 0.8022 BFGS: 9802 15:36:10 -955.036181 2.3313 BFGS: 9803 15:36:10 -746.846950 0.7854 BFGS: 9804 15:36:10 -746.913483 0.7732 BFGS: 9805 15:36:10 -954.564092 2.3521 BFGS: 9806 15:36:11 -746.999599 0.7572 BFGS: 9807 15:36:11 -955.169828 2.3251 BFGS: 9808 15:36:11 -747.015073 0.7544 BFGS: 9809 15:36:11 -955.280120 2.3201 BFGS: 9810 15:36:12 -955.307078 2.3189 BFGS: 9811 15:36:12 -746.659998 0.8194 BFGS: 9812 15:36:12 -746.756379 0.8020 BFGS: 9813 15:36:12 -955.030646 2.3317 BFGS: 9814 15:36:13 -746.848869 0.7851 BFGS: 9815 15:36:13 -746.915338 0.7728 BFGS: 9816 15:36:13 -954.558734 2.3524 BFGS: 9817 15:36:13 -747.001359 0.7569 BFGS: 9818 15:36:14 -955.164544 2.3254 BFGS: 9819 15:36:14 -955.310502 2.3188 BFGS: 9820 15:36:14 -746.659332 0.8194 BFGS: 9821 15:36:15 -746.755594 0.8020 BFGS: 9822 15:36:15 -955.034446 2.3314 BFGS: 9823 15:36:15 -746.847981 0.7852 BFGS: 9824 15:36:15 -746.914378 0.7730 BFGS: 9825 15:36:15 -954.563200 2.3521 BFGS: 9826 15:36:16 -747.000315 0.7571 BFGS: 9827 15:36:16 -955.167991 2.3252 BFGS: 9828 15:36:16 -955.313745 2.3186 BFGS: 9829 15:36:16 -746.658730 0.8195 BFGS: 9830 15:36:17 -746.754872 0.8022 BFGS: 9831 15:36:17 -955.038078 2.3312 BFGS: 9832 15:36:17 -746.847152 0.7854 BFGS: 9833 15:36:17 -746.913475 0.7732 BFGS: 9834 15:36:17 -954.567495 2.3519 BFGS: 9835 15:36:18 -746.999325 0.7573 BFGS: 9836 15:36:18 -955.171272 2.3251 BFGS: 9837 15:36:18 -747.014752 0.7545 BFGS: 9838 15:36:18 -955.281214 2.3201 BFGS: 9839 15:36:19 -955.308089 2.3188 BFGS: 9840 15:36:19 -746.660811 0.8194 BFGS: 9841 15:36:19 -746.756878 0.8020 BFGS: 9842 15:36:19 -955.032551 2.3316 BFGS: 9843 15:36:20 -746.849071 0.7851 BFGS: 9844 15:36:20 -746.915330 0.7728 BFGS: 9845 15:36:20 -954.562149 2.3523 BFGS: 9846 15:36:20 -747.001083 0.7569 BFGS: 9847 15:36:21 -955.165994 2.3253 BFGS: 9848 15:36:21 -955.311491 2.3187 BFGS: 9849 15:36:21 -746.660151 0.8193 BFGS: 9850 15:36:21 -746.756099 0.8020 BFGS: 9851 15:36:22 -955.036328 2.3314 BFGS: 9852 15:36:22 -746.848189 0.7852 BFGS: 9853 15:36:22 -746.914376 0.7730 BFGS: 9854 15:36:22 -954.566589 2.3520 BFGS: 9855 15:36:22 -747.000045 0.7571 BFGS: 9856 15:36:22 -955.169420 2.3251 BFGS: 9857 15:36:23 -747.015438 0.7543 BFGS: 9858 15:36:23 -955.279177 2.3202 BFGS: 9859 15:36:23 -955.306001 2.3189 BFGS: 9860 15:36:23 -746.662171 0.8192 BFGS: 9861 15:36:23 -746.758046 0.8018 BFGS: 9862 15:36:23 -955.030966 2.3317 BFGS: 9863 15:36:24 -746.850052 0.7849 BFGS: 9864 15:36:24 -746.916177 0.7727 BFGS: 9865 15:36:24 -954.561410 2.3523 BFGS: 9866 15:36:24 -747.001751 0.7568 BFGS: 9867 15:36:24 -955.164301 2.3254 BFGS: 9868 15:36:25 -955.309543 2.3188 BFGS: 9869 15:36:25 -746.661460 0.8191 BFGS: 9870 15:36:25 -746.757219 0.8019 BFGS: 9871 15:36:25 -955.034878 2.3314 BFGS: 9872 15:36:25 -746.849123 0.7851 BFGS: 9873 15:36:26 -746.915178 0.7729 BFGS: 9874 15:36:26 -954.565986 2.3520 BFGS: 9875 15:36:26 -747.000671 0.7570 BFGS: 9876 15:36:26 -955.167857 2.3252 BFGS: 9877 15:36:26 -955.312896 2.3186 BFGS: 9878 15:36:26 -746.660817 0.8192 BFGS: 9879 15:36:27 -746.756457 0.8020 BFGS: 9880 15:36:27 -955.038617 2.3312 BFGS: 9881 15:36:27 -746.848258 0.7852 BFGS: 9882 15:36:27 -746.914239 0.7731 BFGS: 9883 15:36:27 -954.570388 2.3518 BFGS: 9884 15:36:28 -746.999647 0.7572 BFGS: 9885 15:36:28 -955.171242 2.3251 BFGS: 9886 15:36:28 -747.014994 0.7544 BFGS: 9887 15:36:28 -955.280648 2.3201 BFGS: 9888 15:36:28 -955.307389 2.3189 BFGS: 9889 15:36:28 -746.662852 0.8192 BFGS: 9890 15:36:29 -746.758417 0.8018 BFGS: 9891 15:36:29 -955.033246 2.3316 BFGS: 9892 15:36:29 -746.850131 0.7849 BFGS: 9893 15:36:29 -746.916048 0.7727 BFGS: 9894 15:36:29 -954.565202 2.3521 BFGS: 9895 15:36:29 -747.001359 0.7569 BFGS: 9896 15:36:30 -955.166107 2.3253 BFGS: 9897 15:36:30 -955.310887 2.3188 BFGS: 9898 15:36:30 -746.662157 0.8191 BFGS: 9899 15:36:30 -746.757605 0.8018 BFGS: 9900 15:36:30 -955.037114 2.3313 BFGS: 9901 15:36:31 -746.849216 0.7851 BFGS: 9902 15:36:31 -746.915063 0.7729 BFGS: 9903 15:36:31 -954.569730 2.3519 BFGS: 9904 15:36:31 -747.000292 0.7571 BFGS: 9905 15:36:31 -955.169620 2.3251 BFGS: 9906 15:36:31 -955.314198 2.3186 BFGS: 9907 15:36:32 -746.661527 0.8192 BFGS: 9908 15:36:32 -746.756857 0.8020 BFGS: 9909 15:36:32 -955.040810 2.3312 BFGS: 9910 15:36:32 -746.848364 0.7852 BFGS: 9911 15:36:32 -746.914137 0.7731 BFGS: 9912 15:36:33 -954.574086 2.3517 BFGS: 9913 15:36:33 -746.999281 0.7573 BFGS: 9914 15:36:33 -955.172965 2.3250 BFGS: 9915 15:36:33 -747.014582 0.7545 BFGS: 9916 15:36:33 -955.282021 2.3200 BFGS: 9917 15:36:33 -955.308678 2.3188 BFGS: 9918 15:36:34 -746.663570 0.8191 BFGS: 9919 15:36:34 -746.758823 0.8018 BFGS: 9920 15:36:34 -955.035430 2.3316 BFGS: 9921 15:36:34 -746.850242 0.7849 BFGS: 9922 15:36:34 -746.915951 0.7728 BFGS: 9923 15:36:34 -954.568895 2.3520 BFGS: 9924 15:36:35 -747.000997 0.7569 BFGS: 9925 15:36:35 -955.167820 2.3253 BFGS: 9926 15:36:35 -955.312138 2.3187 BFGS: 9927 15:36:35 -746.662886 0.8190 BFGS: 9928 15:36:35 -746.758022 0.8018 BFGS: 9929 15:36:35 -955.039258 2.3313 BFGS: 9930 15:36:36 -746.849339 0.7851 BFGS: 9931 15:36:36 -746.914977 0.7730 BFGS: 9932 15:36:36 -954.573381 2.3517 BFGS: 9933 15:36:36 -746.999941 0.7571 BFGS: 9934 15:36:36 -955.171297 2.3251 BFGS: 9935 15:36:37 -747.015208 0.7543 BFGS: 9936 15:36:37 -955.280166 2.3201 BFGS: 9937 15:36:37 -955.306772 2.3189 BFGS: 9938 15:36:37 -746.664872 0.8190 BFGS: 9939 15:36:37 -746.759934 0.8016 BFGS: 9940 15:36:38 -955.034031 2.3316 BFGS: 9941 15:36:38 -746.851165 0.7848 BFGS: 9942 15:36:38 -746.916740 0.7726 BFGS: 9943 15:36:38 -954.568345 2.3520 BFGS: 9944 15:36:38 -747.001609 0.7568 BFGS: 9945 15:36:38 -955.166300 2.3253 BFGS: 9946 15:36:39 -955.310362 2.3188 BFGS: 9947 15:36:39 -746.664141 0.8189 BFGS: 9948 15:36:39 -746.759086 0.8017 BFGS: 9949 15:36:39 -955.037983 2.3313 BFGS: 9950 15:36:39 -746.850219 0.7849 BFGS: 9951 15:36:39 -746.915725 0.7728 BFGS: 9952 15:36:40 -954.572957 2.3517 BFGS: 9953 15:36:40 -747.000513 0.7570 BFGS: 9954 15:36:40 -955.169898 2.3251 BFGS: 9955 15:36:40 -955.313759 2.3186 BFGS: 9956 15:36:40 -746.663478 0.8190 BFGS: 9957 15:36:41 -746.758307 0.8018 BFGS: 9958 15:36:41 -955.041762 2.3311 BFGS: 9959 15:36:41 -746.849337 0.7851 BFGS: 9960 15:36:41 -746.914771 0.7730 BFGS: 9961 15:36:41 -954.577395 2.3515 BFGS: 9962 15:36:42 -746.999475 0.7572 BFGS: 9963 15:36:42 -955.173324 2.3250 BFGS: 9964 15:36:42 -747.014697 0.7544 BFGS: 9965 15:36:42 -955.281842 2.3200 BFGS: 9966 15:36:42 -955.308365 2.3188 BFGS: 9967 15:36:42 -746.665482 0.8189 BFGS: 9968 15:36:43 -746.760236 0.8016 BFGS: 9969 15:36:43 -955.036514 2.3315 BFGS: 9970 15:36:43 -746.851176 0.7848 BFGS: 9971 15:36:43 -746.916545 0.7727 BFGS: 9972 15:36:43 -954.572340 2.3519 BFGS: 9973 15:36:44 -747.001153 0.7569 BFGS: 9974 15:36:44 -955.168300 2.3252 BFGS: 9975 15:36:44 -955.311899 2.3187 BFGS: 9976 15:36:44 -746.664771 0.8188 BFGS: 9977 15:36:44 -746.759407 0.8017 BFGS: 9978 15:36:44 -955.040412 2.3312 BFGS: 9979 15:36:45 -746.850248 0.7850 BFGS: 9980 15:36:45 -746.915547 0.7729 BFGS: 9981 15:36:45 -954.576893 2.3516 BFGS: 9982 15:36:45 -747.000074 0.7571 BFGS: 9983 15:36:45 -955.171845 2.3251 BFGS: 9984 15:36:45 -747.015262 0.7543 BFGS: 9985 15:36:46 -955.280174 2.3201 BFGS: 9986 15:36:46 -955.306647 2.3189 BFGS: 9987 15:36:46 -746.666722 0.8188 BFGS: 9988 15:36:46 -746.761285 0.8015 BFGS: 9989 15:36:46 -955.035304 2.3316 BFGS: 9990 15:36:46 -746.852040 0.7847 BFGS: 9991 15:36:47 -746.917275 0.7726 BFGS: 9992 15:36:47 -954.571980 2.3519 BFGS: 9993 15:36:47 -747.001707 0.7568 BFGS: 9994 15:36:47 -955.166957 2.3253 BFGS: 9995 15:36:47 -955.310298 2.3188 BFGS: 9996 15:36:47 -746.665968 0.8187 BFGS: 9997 15:36:48 -746.760415 0.8015 BFGS: 9998 15:36:48 -955.039313 2.3313 BFGS: 9999 15:36:48 -746.851072 0.7848 BFGS: 10000 15:36:48 -746.916240 0.7728 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.6269774520972803 eV/Angstrom Maximum stress component: 0.021798708555708528 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[7.69361359e-34 6.57070223e-02 8.93103521e-01] [3.05651949e-34 9.34292978e-01 8.93103521e-01] [6.75774460e-34 6.57070223e-02 1.06896479e-01] [0.00000000e+00 9.34292978e-01 1.06896479e-01] [8.93103521e-01 1.00000000e+00 6.57070223e-02] [8.93103521e-01 1.00000000e+00 9.34292978e-01] [1.06896479e-01 1.00000000e+00 6.57070223e-02] [1.06896479e-01 1.00000000e+00 9.34292978e-01] [6.57070223e-02 8.93103521e-01 3.48577829e-34] [9.34292978e-01 8.93103521e-01 0.00000000e+00] [6.57070223e-02 1.06896479e-01 1.28673318e-33] [9.34292978e-01 1.06896479e-01 0.00000000e+00] [8.63570680e-34 5.65707022e-01 3.93103521e-01] [0.00000000e+00 4.34292978e-01 3.93103521e-01] [1.09308253e-33 5.65707022e-01 6.06896479e-01] [0.00000000e+00 4.34292978e-01 6.06896479e-01] [8.93103521e-01 5.00000000e-01 5.65707022e-01] [8.93103521e-01 5.00000000e-01 4.34292978e-01] [1.06896479e-01 5.00000000e-01 5.65707022e-01] [1.06896479e-01 5.00000000e-01 4.34292978e-01] [6.57070223e-02 3.93103521e-01 5.00000000e-01] [9.34292978e-01 3.93103521e-01 5.00000000e-01] [6.57070223e-02 6.06896479e-01 5.00000000e-01] [9.34292978e-01 6.06896479e-01 5.00000000e-01] [5.00000000e-01 6.57070223e-02 3.93103521e-01] [5.00000000e-01 9.34292978e-01 3.93103521e-01] [5.00000000e-01 6.57070223e-02 6.06896479e-01] [5.00000000e-01 9.34292978e-01 6.06896479e-01] [3.93103521e-01 1.00000000e+00 5.65707022e-01] [3.93103521e-01 1.00000000e+00 4.34292978e-01] [6.06896479e-01 1.00000000e+00 5.65707022e-01] [6.06896479e-01 1.00000000e+00 4.34292978e-01] [5.65707022e-01 8.93103521e-01 5.00000000e-01] [4.34292978e-01 8.93103521e-01 5.00000000e-01] 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-2.71657400e-37 8.51501497e-02] [-1.99341324e-01 2.71657400e-37 -8.51501497e-02] [-1.99341324e-01 2.71657400e-37 8.51501497e-02] [-8.51501497e-02 1.99341324e-01 0.00000000e+00] [ 8.51501497e-02 1.99341324e-01 0.00000000e+00] [-8.51501497e-02 -1.99341324e-01 0.00000000e+00] [ 8.51501497e-02 -1.99341324e-01 0.00000000e+00] [-5.09129349e-01 -3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 3.51009760e-01 -7.85494746e-02] [ 7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 5.09129349e-01 -3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 3.51009760e-01] [-3.51009760e-01 7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 5.09129349e-01] [ 3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [-5.09129349e-01 -3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 3.51009760e-01 -7.85494746e-02] [ 7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 5.09129349e-01 -3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 3.51009760e-01] [-3.51009760e-01 7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 5.09129349e-01] [ 3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [-5.09129349e-01 -3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 3.51009760e-01 -7.85494746e-02] [ 7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 5.09129349e-01 -3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 3.51009760e-01] [-3.51009760e-01 7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 5.09129349e-01] [ 3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [-5.09129349e-01 -3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 3.51009760e-01 -7.85494746e-02] [ 7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 5.09129349e-01 -3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 3.51009760e-01] [-3.51009760e-01 7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 5.09129349e-01] [ 3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [ 5.09129349e-01 3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 -3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 7.85494746e-02] [-7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 -5.09129349e-01 3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 -3.51009760e-01] [ 3.51009760e-01 -7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 -5.09129349e-01] [-3.51009760e-01 7.85494746e-02 5.09129349e-01] [ 5.09129349e-01 3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 -3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 7.85494746e-02] [-7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 -5.09129349e-01 3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 -3.51009760e-01] [ 3.51009760e-01 -7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 -5.09129349e-01] [-3.51009760e-01 7.85494746e-02 5.09129349e-01] [ 5.09129349e-01 3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 -3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 7.85494746e-02] [-7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 -5.09129349e-01 3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 -3.51009760e-01] [ 3.51009760e-01 -7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 -5.09129349e-01] [-3.51009760e-01 7.85494746e-02 5.09129349e-01] [ 5.09129349e-01 3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 -3.51009760e-01 -7.85494746e-02] [-5.09129349e-01 3.51009760e-01 7.85494746e-02] [ 5.09129349e-01 -3.51009760e-01 7.85494746e-02] [-7.85494746e-02 5.09129349e-01 3.51009760e-01] [-7.85494746e-02 -5.09129349e-01 -3.51009760e-01] [ 7.85494746e-02 -5.09129349e-01 3.51009760e-01] [ 7.85494746e-02 5.09129349e-01 -3.51009760e-01] [ 3.51009760e-01 -7.85494746e-02 5.09129349e-01] [-3.51009760e-01 -7.85494746e-02 -5.09129349e-01] [ 3.51009760e-01 7.85494746e-02 -5.09129349e-01] [-3.51009760e-01 7.85494746e-02 5.09129349e-01] [ 4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [-6.26977452e-01 4.51584086e-01 3.43056275e-02] [-3.43056275e-02 6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [ 3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [-6.26977452e-01 4.51584086e-01 3.43056275e-02] [-3.43056275e-02 6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [ 3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [-6.26977452e-01 4.51584086e-01 3.43056275e-02] [-3.43056275e-02 6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [ 3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [-6.26977452e-01 4.51584086e-01 3.43056275e-02] [-3.43056275e-02 6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [ 3.43056275e-02 -6.26977452e-01 4.51584086e-01] [-4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 4.51584086e-01 3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [ 3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 4.51584086e-01] [-3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 4.51584086e-01 3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [ 3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 4.51584086e-01] [-3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 4.51584086e-01 3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [ 3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 4.51584086e-01] [-3.43056275e-02 6.26977452e-01 -4.51584086e-01] [-4.51584086e-01 3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 -3.43056275e-02 -6.26977452e-01] [ 4.51584086e-01 3.43056275e-02 6.26977452e-01] [-4.51584086e-01 -3.43056275e-02 6.26977452e-01] [-6.26977452e-01 -4.51584086e-01 3.43056275e-02] [-6.26977452e-01 4.51584086e-01 -3.43056275e-02] [ 6.26977452e-01 4.51584086e-01 3.43056275e-02] [ 6.26977452e-01 -4.51584086e-01 -3.43056275e-02] [ 3.43056275e-02 -6.26977452e-01 -4.51584086e-01] [-3.43056275e-02 -6.26977452e-01 4.51584086e-01] [ 3.43056275e-02 6.26977452e-01 4.51584086e-01] [-3.43056275e-02 6.26977452e-01 -4.51584086e-01]] stress = [-2.17987086e-02 -2.17987086e-02 -2.17987086e-02 0.00000000e+00 0.00000000e+00 -2.96507536e-34] energy per atom = -3.1121509984489193 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0