element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:03:39 -1226.978082 1.6539 BFGS: 1 16:03:40 -1228.359814 0.8989 BFGS: 2 16:03:41 -1228.779912 0.3701 BFGS: 3 16:03:42 -1228.969821 0.3109 BFGS: 4 16:03:44 -1229.160698 0.3198 BFGS: 5 16:03:45 -1229.350179 0.2226 BFGS: 6 16:03:47 -1229.442449 0.2068 BFGS: 7 16:03:48 -1229.519268 0.2028 BFGS: 8 16:03:49 -1229.554307 0.1103 BFGS: 9 16:03:50 -1229.567557 0.0859 BFGS: 10 16:03:51 -1229.573063 0.0597 BFGS: 11 16:03:52 -1229.578000 0.0576 BFGS: 12 16:03:53 -1229.584335 0.0468 BFGS: 13 16:03:55 -1229.586622 0.0459 BFGS: 14 16:03:56 -1229.588238 0.0423 BFGS: 15 16:03:57 -1229.589752 0.0375 BFGS: 16 16:03:58 -1229.591000 0.0439 BFGS: 17 16:03:59 -1229.591478 0.0457 BFGS: 18 16:04:00 -1229.591613 0.0452 BFGS: 19 16:04:01 -1229.591732 0.0445 BFGS: 20 16:04:01 -1229.592053 0.0431 BFGS: 21 16:04:02 -1229.592806 0.0407 BFGS: 22 16:04:04 -1229.594632 0.0403 BFGS: 23 16:04:05 -1229.597022 0.0500 BFGS: 24 16:04:06 -1229.599643 0.0538 BFGS: 25 16:04:07 -1229.602434 0.0544 BFGS: 26 16:04:08 -1229.605314 0.0535 BFGS: 27 16:04:09 -1229.608218 0.0557 BFGS: 28 16:04:10 -1229.611096 0.0569 BFGS: 29 16:04:11 -1229.613918 0.0573 BFGS: 30 16:04:11 -1229.616664 0.0572 BFGS: 31 16:04:12 -1229.619321 0.0567 BFGS: 32 16:04:13 -1229.621886 0.0558 BFGS: 33 16:04:14 -1229.624356 0.0547 BFGS: 34 16:04:16 -1229.626731 0.0533 BFGS: 35 16:04:17 -1229.629013 0.0518 BFGS: 36 16:04:18 -1229.631204 0.0502 BFGS: 37 16:04:18 -1229.633306 0.0485 BFGS: 38 16:04:19 -1229.635321 0.0466 BFGS: 39 16:04:21 -1229.637252 0.0447 BFGS: 40 16:04:22 -1229.639100 0.0427 BFGS: 41 16:04:23 -1229.640866 0.0406 BFGS: 42 16:04:24 -1229.642553 0.0384 BFGS: 43 16:04:25 -1229.644160 0.0361 BFGS: 44 16:04:26 -1229.645688 0.0338 BFGS: 45 16:04:27 -1229.647137 0.0315 BFGS: 46 16:04:28 -1229.648506 0.0309 BFGS: 47 16:04:29 -1229.649795 0.0319 BFGS: 48 16:04:30 -1229.651002 0.0330 BFGS: 49 16:04:31 -1229.652126 0.0340 BFGS: 50 16:04:32 -1229.653163 0.0352 BFGS: 51 16:04:33 -1229.654111 0.0364 BFGS: 52 16:04:34 -1229.654967 0.0377 BFGS: 53 16:04:35 -1229.655726 0.0391 BFGS: 54 16:04:36 -1229.656385 0.0406 BFGS: 55 16:04:37 -1229.656945 0.0422 BFGS: 56 16:04:38 -1229.657342 0.0436 BFGS: 57 16:04:39 -1229.657691 0.0442 BFGS: 58 16:04:40 -1229.658187 0.0440 BFGS: 59 16:04:41 -1229.658448 0.0431 BFGS: 60 16:04:42 -1229.658657 0.0420 BFGS: 61 16:04:43 -1229.658959 0.0409 BFGS: 62 16:04:44 -1229.659762 0.0388 BFGS: 63 16:04:45 -1229.661549 0.0357 BFGS: 64 16:04:45 -1229.664606 0.0323 BFGS: 65 16:04:46 -1229.666751 0.0377 BFGS: 66 16:04:47 -1229.668731 0.0419 BFGS: 67 16:04:47 -1229.670660 0.0452 BFGS: 68 16:04:47 -1229.672571 0.0480 BFGS: 69 16:04:47 -1229.674480 0.0504 BFGS: 70 16:04:48 -1229.676392 0.0526 BFGS: 71 16:04:48 -1229.678310 0.0545 BFGS: 72 16:04:48 -1229.680236 0.0563 BFGS: 73 16:04:48 -1229.682170 0.0579 BFGS: 74 16:04:49 -1229.684113 0.0594 BFGS: 75 16:04:49 -1229.686063 0.0608 BFGS: 76 16:04:49 -1229.688021 0.0621 BFGS: 77 16:04:49 -1229.689987 0.0634 BFGS: 78 16:04:50 -1229.691960 0.0645 BFGS: 79 16:04:50 -1229.693939 0.0656 BFGS: 80 16:04:50 -1229.695925 0.0667 BFGS: 81 16:04:50 -1229.697916 0.0677 BFGS: 82 16:04:51 -1229.699913 0.0686 BFGS: 83 16:04:51 -1229.701915 0.0696 BFGS: 84 16:04:51 -1229.703922 0.0704 BFGS: 85 16:04:51 -1229.705933 0.0713 BFGS: 86 16:04:52 -1229.707949 0.0721 BFGS: 87 16:04:52 -1229.709968 0.0729 BFGS: 88 16:04:52 -1229.711992 0.0736 BFGS: 89 16:04:52 -1229.714019 0.0744 BFGS: 90 16:04:53 -1229.716050 0.0751 BFGS: 91 16:04:53 -1229.718084 0.0758 BFGS: 92 16:04:54 -1229.720121 0.0765 BFGS: 93 16:04:54 -1229.722161 0.0771 BFGS: 94 16:04:55 -1229.724204 0.0778 BFGS: 95 16:04:56 -1229.726250 0.0784 BFGS: 96 16:04:57 -1229.728298 0.0790 BFGS: 97 16:04:57 -1229.730349 0.0796 BFGS: 98 16:04:58 -1229.732402 0.0802 BFGS: 99 16:04:59 -1229.734457 0.0808 BFGS: 100 16:04:59 -1229.736515 0.0813 BFGS: 101 16:05:00 -1229.738574 0.0819 BFGS: 102 16:05:01 -1229.740636 0.0824 BFGS: 103 16:05:02 -1229.742700 0.0829 BFGS: 104 16:05:03 -1229.744765 0.0834 BFGS: 105 16:05:03 -1229.746833 0.0840 BFGS: 106 16:05:04 -1229.748902 0.0845 BFGS: 107 16:05:05 -1229.750973 0.0849 BFGS: 108 16:05:06 -1229.753045 0.0854 BFGS: 109 16:05:07 -1229.755119 0.0859 BFGS: 110 16:05:07 -1229.757195 0.0864 BFGS: 111 16:05:07 -1229.759272 0.0868 BFGS: 112 16:05:08 -1229.761351 0.0873 BFGS: 113 16:05:09 -1229.763431 0.0877 BFGS: 114 16:05:09 -1229.765512 0.0882 BFGS: 115 16:05:10 -1229.767594 0.0886 BFGS: 116 16:05:11 -1229.769678 0.0891 BFGS: 117 16:05:12 -1229.771763 0.0895 BFGS: 118 16:05:13 -1229.773849 0.0899 BFGS: 119 16:05:14 -1229.775936 0.0903 BFGS: 120 16:05:14 -1229.778025 0.0907 BFGS: 121 16:05:15 -1229.780114 0.0911 BFGS: 122 16:05:16 -1229.782204 0.0915 BFGS: 123 16:05:17 -1229.784296 0.0919 BFGS: 124 16:05:18 -1229.786388 0.0923 BFGS: 125 16:05:19 -1229.788481 0.0927 BFGS: 126 16:05:19 -1229.790575 0.0931 BFGS: 127 16:05:20 -1229.792670 0.0935 BFGS: 128 16:05:22 -1229.794766 0.0938 BFGS: 129 16:05:22 -1229.796862 0.0942 BFGS: 130 16:05:23 -1229.798959 0.0946 BFGS: 131 16:05:23 -1229.801054 0.0949 BFGS: 132 16:05:23 -1229.803134 0.0952 BFGS: 133 16:05:24 -1229.805200 0.0955 BFGS: 134 16:05:24 -1229.807253 0.0958 BFGS: 135 16:05:25 -1229.809295 0.0960 BFGS: 136 16:05:25 -1229.811327 0.0963 BFGS: 137 16:05:25 -1229.813350 0.0965 BFGS: 138 16:05:25 -1229.815363 0.0968 BFGS: 139 16:05:25 -1229.817367 0.0970 BFGS: 140 16:05:26 -1229.819361 0.0972 BFGS: 141 16:05:26 -1229.821347 0.0974 BFGS: 142 16:05:26 -1229.823325 0.0976 BFGS: 143 16:05:27 -1229.825294 0.0978 BFGS: 144 16:05:28 -1229.827254 0.0980 BFGS: 145 16:05:28 -1229.829207 0.0981 BFGS: 146 16:05:29 -1229.831151 0.0983 BFGS: 147 16:05:30 -1229.833087 0.0984 BFGS: 148 16:05:30 -1229.835015 0.0986 BFGS: 149 16:05:31 -1229.836936 0.0987 BFGS: 150 16:05:32 -1229.838848 0.0989 BFGS: 151 16:05:33 -1229.840754 0.0990 BFGS: 152 16:05:34 -1229.842651 0.0991 BFGS: 153 16:05:34 -1229.844542 0.0992 BFGS: 154 16:05:35 -1229.846425 0.0993 BFGS: 155 16:05:36 -1229.848301 0.0994 BFGS: 156 16:05:36 -1229.850170 0.0995 BFGS: 157 16:05:37 -1229.852033 0.0996 BFGS: 158 16:05:38 -1229.853888 0.0996 BFGS: 159 16:05:39 -1229.855737 0.0997 BFGS: 160 16:05:40 -1229.857579 0.0998 BFGS: 161 16:05:41 -1229.859414 0.0998 BFGS: 162 16:05:41 -1229.861244 0.0999 BFGS: 163 16:05:42 -1229.863067 0.0999 BFGS: 164 16:05:43 -1229.864883 0.1000 BFGS: 165 16:05:44 -1229.866694 0.1000 BFGS: 166 16:05:44 -1229.868499 0.1000 BFGS: 167 16:05:45 -1229.870298 0.1001 BFGS: 168 16:05:46 -1229.872091 0.1001 BFGS: 169 16:05:47 -1229.873879 0.1001 BFGS: 170 16:05:48 -1229.875661 0.1001 BFGS: 171 16:05:48 -1229.877438 0.1001 BFGS: 172 16:05:49 -1229.879209 0.1001 BFGS: 173 16:05:50 -1229.880975 0.1001 BFGS: 174 16:05:51 -1229.882736 0.1002 BFGS: 175 16:05:52 -1229.884493 0.1001 BFGS: 176 16:05:53 -1229.886244 0.1001 BFGS: 177 16:05:54 -1229.887990 0.1001 BFGS: 178 16:05:55 -1229.889732 0.1001 BFGS: 179 16:05:56 -1229.891469 0.1001 BFGS: 180 16:05:57 -1229.893202 0.1001 BFGS: 181 16:05:57 -1229.894931 0.1001 BFGS: 182 16:05:58 -1229.896655 0.1001 BFGS: 183 16:06:00 -1229.898375 0.1000 BFGS: 184 16:06:00 -1229.900091 0.1000 BFGS: 185 16:06:02 -1229.901803 0.1000 BFGS: 186 16:06:03 -1229.903511 0.1000 BFGS: 187 16:06:04 -1229.905216 0.0999 BFGS: 188 16:06:05 -1229.906917 0.0999 BFGS: 189 16:06:06 -1229.908614 0.0999 BFGS: 190 16:06:08 -1229.910308 0.0999 BFGS: 191 16:06:09 -1229.911999 0.0998 BFGS: 192 16:06:09 -1229.913686 0.0998 BFGS: 193 16:06:10 -1229.915371 0.0998 BFGS: 194 16:06:11 -1229.917052 0.0997 BFGS: 195 16:06:12 -1229.918731 0.0997 BFGS: 196 16:06:13 -1229.920407 0.0997 BFGS: 197 16:06:14 -1229.922080 0.0996 BFGS: 198 16:06:15 -1229.923750 0.0996 BFGS: 199 16:06:16 -1229.925418 0.0996 BFGS: 200 16:06:16 -1229.927084 0.0996 BFGS: 201 16:06:17 -1229.928748 0.0995 BFGS: 202 16:06:18 -1229.930409 0.0995 BFGS: 203 16:06:19 -1229.932068 0.0995 BFGS: 204 16:06:20 -1229.933725 0.0994 BFGS: 205 16:06:21 -1229.935381 0.0994 BFGS: 206 16:06:22 -1229.937034 0.0994 BFGS: 207 16:06:22 -1229.938686 0.0994 BFGS: 208 16:06:23 -1229.940337 0.0993 BFGS: 209 16:06:24 -1229.941985 0.0993 BFGS: 210 16:06:25 -1229.943633 0.0993 BFGS: 211 16:06:26 -1229.945279 0.0993 BFGS: 212 16:06:27 -1229.946924 0.0993 BFGS: 213 16:06:28 -1229.948568 0.0992 BFGS: 214 16:06:28 -1229.950210 0.0992 BFGS: 215 16:06:29 -1229.951852 0.0992 BFGS: 216 16:06:30 -1229.953493 0.0992 BFGS: 217 16:06:31 -1229.955133 0.0992 BFGS: 218 16:06:32 -1229.956773 0.0992 BFGS: 219 16:06:33 -1229.958412 0.0992 BFGS: 220 16:06:34 -1229.960050 0.0992 BFGS: 221 16:06:35 -1229.961688 0.0992 BFGS: 222 16:06:35 -1229.963326 0.0992 BFGS: 223 16:06:36 -1229.964963 0.0992 BFGS: 224 16:06:37 -1229.966600 0.0992 BFGS: 225 16:06:37 -1229.968237 0.0992 BFGS: 226 16:06:38 -1229.969874 0.0992 BFGS: 227 16:06:39 -1229.971511 0.0992 BFGS: 228 16:06:40 -1229.973148 0.0992 BFGS: 229 16:06:41 -1229.974785 0.0993 BFGS: 230 16:06:42 -1229.976422 0.0993 BFGS: 231 16:06:43 -1229.978059 0.0993 BFGS: 232 16:06:44 -1229.979697 0.0993 BFGS: 233 16:06:45 -1229.981336 0.0994 BFGS: 234 16:06:46 -1229.982972 0.0994 BFGS: 235 16:06:46 -1229.984607 0.0994 BFGS: 236 16:06:47 -1229.986241 0.0994 BFGS: 237 16:06:48 -1229.987868 0.0994 BFGS: 238 16:06:49 -1229.989484 0.0993 BFGS: 239 16:06:50 -1229.991089 0.0993 BFGS: 240 16:06:51 -1229.992682 0.0992 BFGS: 241 16:06:51 -1229.994264 0.0992 BFGS: 242 16:06:52 -1229.995835 0.0991 BFGS: 243 16:06:54 -1229.997395 0.0990 BFGS: 244 16:06:55 -1229.998945 0.0989 BFGS: 245 16:06:56 -1230.000483 0.0988 BFGS: 246 16:06:57 -1230.002011 0.0987 BFGS: 247 16:06:58 -1230.003529 0.0986 BFGS: 248 16:06:58 -1230.005036 0.0985 BFGS: 249 16:06:59 -1230.006534 0.0983 BFGS: 250 16:07:00 -1230.008021 0.0982 BFGS: 251 16:07:00 -1230.009499 0.0980 BFGS: 252 16:07:01 -1230.010967 0.0979 BFGS: 253 16:07:02 -1230.012426 0.0977 BFGS: 254 16:07:03 -1230.013876 0.0975 BFGS: 255 16:07:04 -1230.015316 0.0973 BFGS: 256 16:07:04 -1230.016747 0.0971 BFGS: 257 16:07:05 -1230.018170 0.0969 BFGS: 258 16:07:06 -1230.019584 0.0967 BFGS: 259 16:07:07 -1230.020989 0.0965 BFGS: 260 16:07:08 -1230.022386 0.0963 BFGS: 261 16:07:08 -1230.023774 0.0961 BFGS: 262 16:07:09 -1230.025155 0.0958 BFGS: 263 16:07:10 -1230.026527 0.0956 BFGS: 264 16:07:10 -1230.027891 0.0954 BFGS: 265 16:07:10 -1230.029248 0.0951 BFGS: 266 16:07:11 -1230.030597 0.0949 BFGS: 267 16:07:11 -1230.031939 0.0946 BFGS: 268 16:07:11 -1230.033273 0.0944 BFGS: 269 16:07:11 -1230.034599 0.0941 BFGS: 270 16:07:11 -1230.035919 0.0938 BFGS: 271 16:07:11 -1230.037231 0.0936 BFGS: 272 16:07:12 -1230.038536 0.0933 BFGS: 273 16:07:12 -1230.039835 0.0930 BFGS: 274 16:07:12 -1230.041127 0.0928 BFGS: 275 16:07:12 -1230.042413 0.0925 BFGS: 276 16:07:12 -1230.043692 0.0922 BFGS: 277 16:07:13 -1230.044965 0.0919 BFGS: 278 16:07:13 -1230.046232 0.0917 BFGS: 279 16:07:13 -1230.047493 0.0914 BFGS: 280 16:07:13 -1230.048748 0.0911 BFGS: 281 16:07:14 -1230.049997 0.0908 BFGS: 282 16:07:15 -1230.051240 0.0906 BFGS: 283 16:07:15 -1230.052478 0.0903 BFGS: 284 16:07:16 -1230.053711 0.0900 BFGS: 285 16:07:17 -1230.054938 0.0897 BFGS: 286 16:07:18 -1230.056160 0.0894 BFGS: 287 16:07:19 -1230.057377 0.0892 BFGS: 288 16:07:20 -1230.058589 0.0889 BFGS: 289 16:07:21 -1230.059796 0.0886 BFGS: 290 16:07:21 -1230.060998 0.0883 BFGS: 291 16:07:23 -1230.062196 0.0881 BFGS: 292 16:07:24 -1230.063389 0.0878 BFGS: 293 16:07:25 -1230.064577 0.0875 BFGS: 294 16:07:25 -1230.065759 0.0873 BFGS: 295 16:07:26 -1230.066927 0.0870 BFGS: 296 16:07:27 -1230.068083 0.0866 BFGS: 297 16:07:28 -1230.069228 0.0863 BFGS: 298 16:07:29 -1230.070361 0.0859 BFGS: 299 16:07:30 -1230.071484 0.0856 BFGS: 300 16:07:31 -1230.072596 0.0852 BFGS: 301 16:07:31 -1230.073698 0.0849 BFGS: 302 16:07:33 -1230.074788 0.0845 BFGS: 303 16:07:33 -1230.075867 0.0841 BFGS: 304 16:07:34 -1230.076936 0.0837 BFGS: 305 16:07:35 -1230.077994 0.0833 BFGS: 306 16:07:36 -1230.079041 0.0829 BFGS: 307 16:07:37 -1230.080077 0.0824 BFGS: 308 16:07:37 -1230.081103 0.0820 BFGS: 309 16:07:38 -1230.082119 0.0816 BFGS: 310 16:07:39 -1230.083124 0.0811 BFGS: 311 16:07:40 -1230.084119 0.0807 BFGS: 312 16:07:41 -1230.085103 0.0802 BFGS: 313 16:07:41 -1230.086078 0.0798 BFGS: 314 16:07:42 -1230.087042 0.0793 BFGS: 315 16:07:43 -1230.087996 0.0788 BFGS: 316 16:07:44 -1230.088940 0.0783 BFGS: 317 16:07:44 -1230.089874 0.0778 BFGS: 318 16:07:45 -1230.090799 0.0773 BFGS: 319 16:07:46 -1230.091713 0.0768 BFGS: 320 16:07:47 -1230.092617 0.0763 BFGS: 321 16:07:47 -1230.093512 0.0758 BFGS: 322 16:07:48 -1230.094397 0.0753 BFGS: 323 16:07:49 -1230.095272 0.0748 BFGS: 324 16:07:49 -1230.096137 0.0742 BFGS: 325 16:07:50 -1230.096993 0.0737 BFGS: 326 16:07:51 -1230.097838 0.0732 BFGS: 327 16:07:51 -1230.098674 0.0726 BFGS: 328 16:07:52 -1230.099500 0.0721 BFGS: 329 16:07:53 -1230.100316 0.0715 BFGS: 330 16:07:54 -1230.101123 0.0709 BFGS: 331 16:07:55 -1230.101920 0.0704 BFGS: 332 16:07:55 -1230.102707 0.0698 BFGS: 333 16:07:56 -1230.103486 0.0692 BFGS: 334 16:07:57 -1230.104256 0.0687 BFGS: 335 16:07:58 -1230.105017 0.0681 BFGS: 336 16:07:59 -1230.105770 0.0675 BFGS: 337 16:07:59 -1230.106515 0.0669 BFGS: 338 16:08:00 -1230.107252 0.0664 BFGS: 339 16:08:00 -1230.107981 0.0658 BFGS: 340 16:08:01 -1230.108703 0.0652 BFGS: 341 16:08:01 -1230.109418 0.0646 BFGS: 342 16:08:02 -1230.110125 0.0641 BFGS: 343 16:08:03 -1230.110826 0.0635 BFGS: 344 16:08:03 -1230.111521 0.0629 BFGS: 345 16:08:04 -1230.112209 0.0624 BFGS: 346 16:08:05 -1230.112891 0.0618 BFGS: 347 16:08:05 -1230.113567 0.0613 BFGS: 348 16:08:06 -1230.114237 0.0607 BFGS: 349 16:08:07 -1230.114901 0.0602 BFGS: 350 16:08:08 -1230.115561 0.0596 BFGS: 351 16:08:08 -1230.116215 0.0591 BFGS: 352 16:08:09 -1230.116864 0.0586 BFGS: 353 16:08:10 -1230.117508 0.0580 BFGS: 354 16:08:10 -1230.118142 0.0575 BFGS: 355 16:08:11 -1230.118768 0.0570 BFGS: 356 16:08:12 -1230.119384 0.0564 BFGS: 357 16:08:12 -1230.119990 0.0558 BFGS: 358 16:08:13 -1230.120585 0.0553 BFGS: 359 16:08:14 -1230.121170 0.0547 BFGS: 360 16:08:15 -1230.121745 0.0541 BFGS: 361 16:08:15 -1230.122310 0.0535 BFGS: 362 16:08:16 -1230.122865 0.0529 BFGS: 363 16:08:17 -1230.123410 0.0523 BFGS: 364 16:08:18 -1230.123945 0.0517 BFGS: 365 16:08:18 -1230.124471 0.0511 BFGS: 366 16:08:19 -1230.124987 0.0505 BFGS: 367 16:08:20 -1230.125494 0.0499 BFGS: 368 16:08:21 -1230.125991 0.0492 BFGS: 369 16:08:21 -1230.126480 0.0486 BFGS: 370 16:08:22 -1230.126959 0.0480 BFGS: 371 16:08:22 -1230.127429 0.0473 BFGS: 372 16:08:23 -1230.127890 0.0467 BFGS: 373 16:08:24 -1230.128342 0.0460 BFGS: 374 16:08:24 -1230.128785 0.0454 BFGS: 375 16:08:25 -1230.129218 0.0447 BFGS: 376 16:08:26 -1230.129643 0.0440 BFGS: 377 16:08:27 -1230.130059 0.0434 BFGS: 378 16:08:27 -1230.130466 0.0427 BFGS: 379 16:08:28 -1230.130863 0.0420 BFGS: 380 16:08:29 -1230.131251 0.0413 BFGS: 381 16:08:29 -1230.131630 0.0406 BFGS: 382 16:08:30 -1230.132000 0.0399 BFGS: 383 16:08:31 -1230.132360 0.0392 BFGS: 384 16:08:32 -1230.132710 0.0385 BFGS: 385 16:08:32 -1230.133050 0.0378 BFGS: 386 16:08:33 -1230.133381 0.0370 BFGS: 387 16:08:33 -1230.133701 0.0363 BFGS: 388 16:08:34 -1230.134011 0.0355 BFGS: 389 16:08:35 -1230.134310 0.0347 BFGS: 390 16:08:35 -1230.134598 0.0340 BFGS: 391 16:08:36 -1230.134875 0.0332 BFGS: 392 16:08:37 -1230.135140 0.0324 BFGS: 393 16:08:37 -1230.135394 0.0315 BFGS: 394 16:08:38 -1230.135635 0.0307 BFGS: 395 16:08:39 -1230.135863 0.0298 BFGS: 396 16:08:39 -1230.136079 0.0289 BFGS: 397 16:08:40 -1230.136281 0.0280 BFGS: 398 16:08:40 -1230.136469 0.0270 BFGS: 399 16:08:41 -1230.136643 0.0260 BFGS: 400 16:08:41 -1230.136803 0.0250 BFGS: 401 16:08:42 -1230.136946 0.0239 BFGS: 402 16:08:42 -1230.137075 0.0227 BFGS: 403 16:08:43 -1230.137187 0.0215 BFGS: 404 16:08:44 -1230.137284 0.0202 BFGS: 405 16:08:44 -1230.137366 0.0187 BFGS: 406 16:08:45 -1230.137432 0.0172 BFGS: 407 16:08:45 -1230.137485 0.0154 BFGS: 408 16:08:46 -1230.137527 0.0132 BFGS: 409 16:08:47 -1230.137562 0.0106 BFGS: 410 16:08:47 -1230.137604 0.0080 BFGS: 411 16:08:48 -1230.137695 0.0030 BFGS: 412 16:08:49 -1230.137756 0.0007 BFGS: 413 16:08:49 -1230.137790 0.0004 BFGS: 414 16:08:50 -1230.137809 0.0004 BFGS: 415 16:08:51 -1230.137813 0.0001 BFGS: 416 16:08:51 -1230.137813 0.0001 BFGS: 417 16:08:52 -1230.137813 0.0001 BFGS: 418 16:08:53 -1230.137813 0.0001 BFGS: 419 16:08:53 -1230.137813 0.0000 BFGS: 420 16:08:53 -1230.137813 0.0000 BFGS: 421 16:08:54 -1230.137813 0.0000 BFGS: 422 16:08:54 -1230.137813 0.0000 BFGS: 423 16:08:54 -1230.137813 0.0000 BFGS: 424 16:08:54 -1230.137813 0.0000 BFGS: 425 16:08:54 -1230.137813 0.0000 BFGS: 426 16:08:54 -1230.137813 0.0000 BFGS: 427 16:08:55 -1230.137813 0.0000 Minimization converged after 427 steps. Maximum force component: 3.8818798178470224e-09 eV/Angstrom Maximum stress component: 1.8007771297745406e-10 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'] basis = [[0.10618671 0.89381329 0.14166013] [0.10618671 0.21237341 0.14166013] [0.78762659 0.89381329 0.14166013] [0.89381329 0.10618671 0.85833987] [0.21237341 0.10618671 0.85833987] [0.89381329 0.78762659 0.85833987] [0.77285337 0.22714663 0.47499347] [0.77285337 0.54570675 0.47499347] [0.45429325 0.22714663 0.47499347] [0.56047996 0.43952004 0.1916732 ] [0.87904008 0.43952004 0.1916732 ] [0.56047996 0.12095992 0.1916732 ] [0.43952004 0.56047996 0.8083268 ] [0.43952004 0.87904008 0.8083268 ] [0.12095992 0.56047996 0.8083268 ] [0.22714663 0.77285337 0.52500653] [0.54570675 0.77285337 0.52500653] [0.22714663 0.45429325 0.52500653] [0.15022312 0.84977688 0.09212704] [0.15022312 0.30044623 0.09212704] [0.69955377 0.84977688 0.09212704] [0.84977688 0.15022312 0.90787296] [0.30044623 0.15022312 0.90787296] [0.84977688 0.69955377 0.90787296] [0.81688978 0.18311022 0.42546038] [0.81688978 0.63377957 0.42546038] [0.36622043 0.18311022 0.42546038] [0.51644355 0.48355645 0.24120629] [0.9671129 0.48355645 0.24120629] [0.51644355 0.0328871 0.24120629] [0.48355645 0.51644355 0.75879371] [0.48355645 0.9671129 0.75879371] [0.0328871 0.51644355 0.75879371] [0.18311022 0.81688978 0.57453962] [0.63377957 0.81688978 0.57453962] [0.18311022 0.36622043 0.57453962] [0.70066568 0.12805716 0.15401644] [0.87194284 0.57260851 0.15401644] [0.42739149 0.29933432 0.15401644] [0.12805716 0.70066568 0.84598356] [0.57260851 0.87194284 0.84598356] [0.29933432 0.42739149 0.84598356] [0.36733234 0.4613905 0.48734978] [0.5386095 0.90594185 0.48734978] [0.09405815 0.63266766 0.48734978] [0.79472383 0.03399901 0.17931689] [0.23927518 0.20527617 0.17931689] [0.96600099 0.76072482 0.17931689] [0.03399901 0.79472383 0.82068311] [0.20527617 0.23927518 0.82068311] [0.76072482 0.96600099 0.82068311] [0.4613905 0.36733234 0.51265022] [0.90594185 0.5386095 0.51265022] [0.63266766 0.09405815 0.51265022] [0.29933432 0.87194284 0.84598356] [0.12805716 0.42739149 0.84598356] [0.57260851 0.70066568 0.84598356] [0.87194284 0.29933432 0.15401644] [0.42739149 0.12805716 0.15401644] [0.70066568 0.57260851 0.15401644] [0.96600099 0.20527617 0.17931689] [0.79472383 0.76072482 0.17931689] [0.23927518 0.03399901 0.17931689] [0.5386095 0.63266766 0.48734978] [0.09405815 0.4613905 0.48734978] [0.36733234 0.90594185 0.48734978] [0.63266766 0.5386095 0.51265022] [0.4613905 0.09405815 0.51265022] [0.90594185 0.36733234 0.51265022] [0.20527617 0.96600099 0.82068311] [0.76072482 0.79472383 0.82068311] [0.03399901 0.23927518 0.82068311] [0.59930159 0.04951296 0.10061539] [0.95048704 0.54978863 0.10061539] [0.45021137 0.40069841 0.10061539] [0.04951296 0.59930159 0.89938461] [0.54978863 0.95048704 0.89938461] [0.40069841 0.45021137 0.89938461] [0.26596826 0.38284629 0.43394872] [0.61715371 0.88312196 0.43394872] [0.11687804 0.73403174 0.43394872] [0.71617963 0.93263492 0.23271794] [0.2164553 0.28382037 0.23271794] [0.06736508 0.7835447 0.23271794] [0.93263492 0.71617963 0.76728206] [0.28382037 0.2164553 0.76728206] [0.7835447 0.06736508 0.76728206] [0.38284629 0.26596826 0.56605128] [0.88312196 0.61715371 0.56605128] [0.73403174 0.11687804 0.56605128] [0.40069841 0.95048704 0.89938461] [0.04951296 0.45021137 0.89938461] [0.54978863 0.59930159 0.89938461] [0.95048704 0.40069841 0.10061539] [0.45021137 0.04951296 0.10061539] [0.59930159 0.54978863 0.10061539] [0.06736508 0.28382037 0.23271794] [0.71617963 0.7835447 0.23271794] [0.2164553 0.93263492 0.23271794] [0.61715371 0.73403174 0.43394872] [0.11687804 0.38284629 0.43394872] [0.26596826 0.88312196 0.43394872] [0.73403174 0.61715371 0.56605128] [0.38284629 0.11687804 0.56605128] [0.88312196 0.26596826 0.56605128] [0.28382037 0.06736508 0.76728206] [0.7835447 0.71617963 0.76728206] [0.93263492 0.2164553 0.76728206] [0.61880866 0.68383928 0.0694019 ] [0.31616072 0.93496938 0.0694019 ] [0.06503062 0.38119134 0.0694019 ] [0.68383928 0.61880866 0.9305981 ] [0.93496938 0.31616072 0.9305981 ] [0.38119134 0.06503062 0.9305981 ] [0.28547532 0.01717261 0.40273523] [0.98282739 0.26830271 0.40273523] [0.73169729 0.71452468 0.40273523] [0.35050594 0.95214199 0.26393143] [0.60163604 0.64949406 0.26393143] [0.04785801 0.39836396 0.26393143] [0.95214199 0.35050594 0.73606857] [0.64949406 0.60163604 0.73606857] [0.39836396 0.04785801 0.73606857] [0.01717261 0.28547532 0.59726477] [0.26830271 0.98282739 0.59726477] [0.71452468 0.73169729 0.59726477] [0.38119134 0.31616072 0.9305981 ] [0.68383928 0.06503062 0.9305981 ] [0.93496938 0.61880866 0.9305981 ] [0.31616072 0.38119134 0.0694019 ] [0.06503062 0.68383928 0.0694019 ] [0.61880866 0.93496938 0.0694019 ] [0.04785801 0.64949406 0.26393143] [0.35050594 0.39836396 0.26393143] [0.60163604 0.95214199 0.26393143] [0.98282739 0.71452468 0.40273523] [0.73169729 0.01717261 0.40273523] [0.28547532 0.26830271 0.40273523] [0.71452468 0.98282739 0.59726477] [0.01717261 0.73169729 0.59726477] [0.26830271 0.28547532 0.59726477] [0.64949406 0.04785801 0.73606857] [0.39836396 0.35050594 0.73606857] [0.95214199 0.60163604 0.73606857] [0.48641678 0.82116894 0.03223798] [0.17883106 0.66524784 0.03223798] [0.33475216 0.51358322 0.03223798] [0.82116894 0.48641678 0.96776202] [0.66524784 0.17883106 0.96776202] [0.51358322 0.33475216 0.96776202] [0.15308344 0.15450227 0.36557132] [0.84549773 0.99858117 0.36557132] [0.00141883 0.84691656 0.36557132] [0.48783561 0.81975011 0.30109535] [0.33191451 0.51216439 0.30109535] [0.18024989 0.66808549 0.30109535] [0.81975011 0.48783561 0.69890465] [0.51216439 0.33191451 0.69890465] [0.66808549 0.18024989 0.69890465] [0.15450227 0.15308344 0.63442868] [0.99858117 0.84549773 0.63442868] [0.84691656 0.00141883 0.63442868] [0.51358322 0.17883106 0.96776202] [0.82116894 0.33475216 0.96776202] [0.66524784 0.48641678 0.96776202] [0.17883106 0.51358322 0.03223798] [0.33475216 0.82116894 0.03223798] [0.48641678 0.66524784 0.03223798] [0.18024989 0.51216439 0.30109535] [0.48783561 0.66808549 0.30109535] [0.33191451 0.81975011 0.30109535] [0.84549773 0.84691656 0.36557132] [0.00141883 0.15450227 0.36557132] [0.15308344 0.99858117 0.36557132] [0.84691656 0.84549773 0.63442868] [0.15450227 0.00141883 0.63442868] [0.99858117 0.15308344 0.63442868] [0.51216439 0.18024989 0.69890465] [0.66808549 0.48783561 0.69890465] [0.81975011 0.33191451 0.69890465]] cellpar = Cell([[9.258734701782345, -4.963225017989429e-18, -8.919707042754784e-36], [-4.629367350891172, 8.01829945864405, -1.7921553044494348e-35], [-2.3985712710951558e-35, -6.87924108271879e-35, 23.573050023975785]]) forces = [[-2.73082331e-09 1.57664157e-09 -3.88187982e-09] [ 4.79548740e-25 -3.15328314e-09 -3.88187982e-09] [ 2.73082331e-09 1.57664157e-09 -3.88187982e-09] [ 2.73082331e-09 -1.57664157e-09 3.88187982e-09] [-2.73082331e-09 -1.57664157e-09 3.88187982e-09] [ 2.05911778e-25 3.15328314e-09 3.88187982e-09] [-2.73082331e-09 1.57664157e-09 -3.88187982e-09] [-2.05911778e-25 -3.15328314e-09 -3.88187982e-09] [ 2.73082331e-09 1.57664157e-09 -3.88187982e-09] [ 2.73082331e-09 -1.57664157e-09 3.88187982e-09] [-2.73082331e-09 -1.57664157e-09 3.88187982e-09] [-8.83375114e-28 3.15328314e-09 3.88187982e-09] [-2.73082331e-09 1.57664157e-09 -3.88187982e-09] [-2.70986837e-25 -3.15328314e-09 -3.88187982e-09] [ 2.73082331e-09 1.57664157e-09 -3.88187982e-09] [ 2.73082331e-09 -1.57664157e-09 3.88187982e-09] [-2.73082331e-09 -1.57664157e-09 3.88187982e-09] [ 4.77781990e-25 3.15328314e-09 3.88187982e-09] [ 1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [-3.21925433e-25 1.89004633e-09 -2.70017672e-10] [-1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [-1.63682814e-09 9.45023165e-10 2.70017672e-10] [ 1.63682814e-09 9.45023165e-10 2.70017672e-10] [ 2.89387904e-25 -1.89004633e-09 2.70017672e-10] [ 1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [ 1.56739932e-25 1.89004633e-09 -2.70017672e-10] [-1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [-1.63682814e-09 9.45023165e-10 2.70017672e-10] [ 1.63682814e-09 9.45023165e-10 2.70017672e-10] [-9.16648732e-26 -1.89004633e-09 2.70017672e-10] [ 1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [ 9.16648732e-26 1.89004633e-09 -2.70017672e-10] [-1.63682814e-09 -9.45023165e-10 -2.70017672e-10] [-1.63682814e-09 9.45023165e-10 2.70017672e-10] [ 1.63682814e-09 9.45023165e-10 2.70017672e-10] [-3.30997556e-25 -1.89004633e-09 2.70017672e-10] [-5.34480084e-10 -7.57583938e-12 1.60710797e-09] [ 2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-5.34480084e-10 7.57583938e-12 -1.60710797e-09] [ 2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-5.34480084e-10 -7.57583938e-12 1.60710797e-09] [ 2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-5.34480084e-10 7.57583938e-12 -1.60710797e-09] [ 2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-5.34480084e-10 -7.57583938e-12 1.60710797e-09] [ 2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-5.34480084e-10 7.57583938e-12 -1.60710797e-09] [ 2.73800911e-10 4.59085411e-10 -1.60710797e-09] [ 5.34480084e-10 7.57583938e-12 -1.60710797e-09] [-2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 5.34480084e-10 -7.57583938e-12 1.60710797e-09] [-2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 5.34480084e-10 7.57583938e-12 -1.60710797e-09] [-2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 5.34480084e-10 -7.57583938e-12 1.60710797e-09] [-2.73800911e-10 -4.59085411e-10 1.60710797e-09] [ 5.34480084e-10 7.57583938e-12 -1.60710797e-09] [-2.73800911e-10 4.59085411e-10 -1.60710797e-09] [-2.60679173e-10 -4.66661250e-10 -1.60710797e-09] [-2.60679173e-10 4.66661250e-10 1.60710797e-09] [ 5.34480084e-10 -7.57583938e-12 1.60710797e-09] [-2.73800911e-10 -4.59085411e-10 1.60710797e-09] [-1.19931201e-10 -7.91155682e-11 2.43164472e-10] [ 1.28481692e-10 -6.43056823e-11 2.43164472e-10] [-8.55049160e-12 1.43421250e-10 2.43164472e-10] [-8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [-1.19931201e-10 7.91155682e-11 -2.43164472e-10] [ 1.28481692e-10 6.43056823e-11 -2.43164472e-10] [-1.19931201e-10 -7.91155682e-11 2.43164472e-10] [ 1.28481692e-10 -6.43056823e-11 2.43164472e-10] [-8.55049160e-12 1.43421250e-10 2.43164472e-10] [-8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [-1.19931201e-10 7.91155682e-11 -2.43164472e-10] [ 1.28481692e-10 6.43056823e-11 -2.43164472e-10] [-1.19931201e-10 -7.91155682e-11 2.43164472e-10] [ 1.28481692e-10 -6.43056823e-11 2.43164472e-10] [-8.55049160e-12 1.43421250e-10 2.43164472e-10] [-8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [-1.19931201e-10 7.91155682e-11 -2.43164472e-10] [ 1.28481692e-10 6.43056823e-11 -2.43164472e-10] [ 1.19931201e-10 7.91155682e-11 -2.43164472e-10] [-1.28481692e-10 6.43056823e-11 -2.43164472e-10] [ 8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [ 8.55049160e-12 1.43421250e-10 2.43164472e-10] [ 1.19931201e-10 -7.91155682e-11 2.43164472e-10] [-1.28481692e-10 -6.43056823e-11 2.43164472e-10] [ 1.19931201e-10 7.91155682e-11 -2.43164472e-10] [-1.28481692e-10 6.43056823e-11 -2.43164472e-10] [ 8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [ 8.55049160e-12 1.43421250e-10 2.43164472e-10] [ 1.19931201e-10 -7.91155682e-11 2.43164472e-10] [-1.28481692e-10 -6.43056823e-11 2.43164472e-10] [ 1.19931201e-10 7.91155682e-11 -2.43164472e-10] [-1.28481692e-10 6.43056823e-11 -2.43164472e-10] [ 8.55049160e-12 -1.43421250e-10 -2.43164472e-10] [ 8.55049160e-12 1.43421250e-10 2.43164472e-10] [ 1.19931201e-10 -7.91155682e-11 2.43164472e-10] [-1.28481692e-10 -6.43056823e-11 2.43164472e-10] [ 8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [-2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 8.05266512e-10 1.50829815e-10 3.37632275e-09] [-2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [-2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 8.05266512e-10 1.50829815e-10 3.37632275e-09] [-2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [-2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 8.05266512e-10 1.50829815e-10 3.37632275e-09] [-2.72010804e-10 -7.72796164e-10 3.37632275e-09] [-8.05266512e-10 1.50829815e-10 3.37632275e-09] [ 2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [ 2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-8.05266512e-10 1.50829815e-10 3.37632275e-09] [ 2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [ 2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-8.05266512e-10 1.50829815e-10 3.37632275e-09] [ 2.72010804e-10 -7.72796164e-10 3.37632275e-09] [ 5.33255707e-10 6.21966348e-10 3.37632275e-09] [ 5.33255707e-10 -6.21966348e-10 -3.37632275e-09] [-8.05266512e-10 -1.50829815e-10 -3.37632275e-09] [ 2.72010804e-10 7.72796164e-10 -3.37632275e-09] [-4.56837422e-10 -5.94329734e-10 6.94908639e-10] [ 7.43123358e-10 -9.84679460e-11 6.94908639e-10] [-2.86285937e-10 6.92797679e-10 6.94908639e-10] [-2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [-4.56837422e-10 5.94329734e-10 -6.94908639e-10] [ 7.43123358e-10 9.84679460e-11 -6.94908639e-10] [-4.56837422e-10 -5.94329734e-10 6.94908639e-10] [ 7.43123358e-10 -9.84679460e-11 6.94908639e-10] [-2.86285937e-10 6.92797679e-10 6.94908639e-10] [-2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [-4.56837422e-10 5.94329734e-10 -6.94908639e-10] [ 7.43123358e-10 9.84679460e-11 -6.94908639e-10] [-4.56837422e-10 -5.94329734e-10 6.94908639e-10] [ 7.43123358e-10 -9.84679460e-11 6.94908639e-10] [-2.86285937e-10 6.92797679e-10 6.94908639e-10] [-2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [-4.56837422e-10 5.94329734e-10 -6.94908639e-10] [ 7.43123358e-10 9.84679460e-11 -6.94908639e-10] [ 4.56837422e-10 5.94329734e-10 -6.94908639e-10] [-7.43123358e-10 9.84679460e-11 -6.94908639e-10] [ 2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [ 2.86285937e-10 6.92797679e-10 6.94908639e-10] [ 4.56837422e-10 -5.94329734e-10 6.94908639e-10] [-7.43123358e-10 -9.84679460e-11 6.94908639e-10] [ 4.56837422e-10 5.94329734e-10 -6.94908639e-10] [-7.43123358e-10 9.84679460e-11 -6.94908639e-10] [ 2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [ 2.86285937e-10 6.92797679e-10 6.94908639e-10] [ 4.56837422e-10 -5.94329734e-10 6.94908639e-10] [-7.43123358e-10 -9.84679460e-11 6.94908639e-10] [ 4.56837422e-10 5.94329734e-10 -6.94908639e-10] [-7.43123358e-10 9.84679460e-11 -6.94908639e-10] [ 2.86285937e-10 -6.92797679e-10 -6.94908639e-10] [ 2.86285937e-10 6.92797679e-10 6.94908639e-10] [ 4.56837422e-10 -5.94329734e-10 6.94908639e-10] [-7.43123358e-10 -9.84679460e-11 6.94908639e-10]] stress = [-1.80077713e-10 -1.80077713e-10 -1.43010316e-10 1.90126972e-32 3.85533161e-32 -5.88398015e-26] energy per atom = -6.834098961306771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0