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: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== 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 10:22:27 -894.930403 0.579116 BFGS: 1 10:22:37 -895.147424 0.401315 BFGS: 2 10:22:49 -895.434339 0.292989 BFGS: 3 10:22:54 -895.498271 0.233557 BFGS: 4 10:23:05 -895.737612 0.431383 BFGS: 5 10:23:14 -895.859171 0.549305 BFGS: 6 10:23:26 -896.268695 0.941044 BFGS: 7 10:23:38 -896.559530 1.220302 BFGS: 8 10:23:51 -897.004310 1.001380 BFGS: 9 10:24:14 -897.409390 1.261211 BFGS: 10 10:24:33 -897.828981 1.236721 BFGS: 11 10:24:48 -898.418933 1.220321 BFGS: 12 10:25:06 -899.120803 0.926522 BFGS: 13 10:25:19 -899.521336 0.657102 BFGS: 14 10:25:46 -900.030700 0.627827 BFGS: 15 10:26:06 -900.553053 0.742372 BFGS: 16 10:26:26 -901.195601 1.809654 BFGS: 17 10:26:40 -901.898349 1.764690 BFGS: 18 10:26:57 -902.765711 0.699622 BFGS: 19 10:27:07 -903.382461 0.813444 BFGS: 20 10:27:26 -903.891887 0.965624 BFGS: 21 10:27:41 -904.359058 1.065901 BFGS: 22 10:27:52 -904.921127 1.166406 BFGS: 23 10:28:04 -905.622487 1.061756 BFGS: 24 10:28:24 -906.266710 0.567515 BFGS: 25 10:28:43 -906.618436 0.503313 BFGS: 26 10:28:55 -906.881546 0.486516 BFGS: 27 10:29:04 -907.071764 0.491736 BFGS: 28 10:29:13 -907.243223 0.431993 BFGS: 29 10:29:30 -907.402051 0.588865 BFGS: 30 10:29:41 -907.488752 0.606477 BFGS: 31 10:29:53 -907.585145 0.545086 BFGS: 32 10:30:07 -907.647317 0.470075 BFGS: 33 10:30:22 -907.725080 0.391883 BFGS: 34 10:30:40 -907.813985 0.422006 BFGS: 35 10:30:55 -907.907107 0.440601 BFGS: 36 10:30:59 -908.012639 0.383252 BFGS: 37 10:31:15 -908.114853 0.294749 BFGS: 38 10:31:28 -908.204394 0.293426 BFGS: 39 10:31:46 -908.279848 0.290749 BFGS: 40 10:32:01 -908.341242 0.267979 BFGS: 41 10:32:07 -908.393520 0.237777 BFGS: 42 10:32:12 -908.440910 0.242566 BFGS: 43 10:32:37 -908.493119 0.238296 BFGS: 44 10:32:56 -908.542183 0.234846 BFGS: 45 10:33:01 -908.571021 0.230290 BFGS: 46 10:33:17 -908.587737 0.227115 BFGS: 47 10:33:25 -908.616362 0.225651 BFGS: 48 10:33:33 -908.638446 0.228991 BFGS: 49 10:33:42 -908.659077 0.234880 BFGS: 50 10:33:52 -908.679257 0.241912 BFGS: 51 10:34:03 -908.699253 0.249361 BFGS: 52 10:34:14 -908.719317 0.256970 BFGS: 53 10:34:27 -908.739697 0.264916 BFGS: 54 10:34:37 -908.760693 0.273805 BFGS: 55 10:34:46 -908.788490 0.285852 BFGS: 56 10:34:57 -908.829193 0.304045 BFGS: 57 10:35:10 -908.892911 0.331171 BFGS: 58 10:35:20 -908.978624 0.358395 BFGS: 59 10:35:34 -909.044073 0.373490 BFGS: 60 10:35:48 -909.094492 0.414541 BFGS: 61 10:36:03 -909.144967 0.460659 BFGS: 62 10:36:21 -909.197376 0.466332 BFGS: 63 10:36:30 -909.250434 0.451217 BFGS: 64 10:36:42 -909.302673 0.426556 BFGS: 65 10:36:55 -909.352820 0.395690 BFGS: 66 10:37:16 -909.400149 0.362582 BFGS: 67 10:37:24 -909.444091 0.354252 BFGS: 68 10:37:37 -909.484559 0.350237 BFGS: 69 10:37:48 -909.521430 0.346878 BFGS: 70 10:38:06 -909.554882 0.343795 BFGS: 71 10:38:17 -909.585002 0.341244 BFGS: 72 10:38:29 -909.612035 0.338790 BFGS: 73 10:38:36 -909.636172 0.336556 BFGS: 74 10:38:57 -909.657709 0.334246 BFGS: 75 10:39:07 -909.676956 0.332023 BFGS: 76 10:39:19 -909.694300 0.329772 BFGS: 77 10:39:29 -909.710127 0.327657 BFGS: 78 10:39:39 -909.724837 0.325626 BFGS: 79 10:39:49 -909.738795 0.323762 BFGS: 80 10:40:04 -909.752330 0.322022 BFGS: 81 10:40:15 -909.765707 0.320434 BFGS: 82 10:40:22 -909.779135 0.318959 BFGS: 83 10:40:29 -909.792767 0.317588 BFGS: 84 10:40:37 -909.806708 0.316291 BFGS: 85 10:40:44 -909.821020 0.315046 BFGS: 86 10:40:52 -909.835732 0.313826 BFGS: 87 10:40:56 -909.850849 0.313255 BFGS: 88 10:41:07 -909.866352 0.323930 BFGS: 89 10:41:15 -909.882209 0.333740 BFGS: 90 10:41:21 -909.898367 0.342865 BFGS: 91 10:41:32 -909.914751 0.351505 BFGS: 92 10:41:48 -909.931930 0.359473 BFGS: 93 10:42:01 -909.950662 0.366854 BFGS: 94 10:42:12 -909.971680 0.373576 BFGS: 95 10:42:23 -909.995568 0.379290 BFGS: 96 10:42:45 -910.022597 0.383447 BFGS: 97 10:42:54 -910.052607 0.385527 BFGS: 98 10:43:05 -910.085035 0.385255 BFGS: 99 10:43:16 -910.119146 0.382795 BFGS: 100 10:43:25 -910.154259 0.378645 BFGS: 101 10:43:43 -910.189852 0.373402 BFGS: 102 10:43:50 -910.225578 0.367578 BFGS: 103 10:43:58 -910.261228 0.361543 BFGS: 104 10:44:16 -910.296361 0.354840 BFGS: 105 10:44:27 -910.332091 0.349561 BFGS: 106 10:44:37 -910.367646 0.344359 BFGS: 107 10:44:43 -910.403430 0.339543 BFGS: 108 10:44:53 -910.439181 0.334869 BFGS: 109 10:45:04 -910.474998 0.330338 BFGS: 110 10:45:11 -910.510787 0.330425 BFGS: 111 10:45:19 -910.546551 0.331973 BFGS: 112 10:45:30 -910.582242 0.333478 BFGS: 113 10:45:42 -910.617830 0.334943 BFGS: 114 10:45:53 -910.653267 0.336342 BFGS: 115 10:46:06 -910.688494 0.337623 BFGS: 116 10:46:13 -910.723445 0.338707 BFGS: 117 10:46:39 -910.758047 0.339514 BFGS: 118 10:46:56 -910.792224 0.339959 BFGS: 119 10:47:01 -910.825901 0.339979 BFGS: 120 10:47:12 -910.859000 0.339531 BFGS: 121 10:47:23 -910.891435 0.338589 BFGS: 122 10:47:29 -910.923124 0.337148 BFGS: 123 10:47:38 -910.954005 0.335243 BFGS: 124 10:47:46 -910.984028 0.332869 BFGS: 125 10:47:52 -911.013146 0.330037 BFGS: 126 10:48:07 -911.041267 0.326689 BFGS: 127 10:48:39 -911.068363 0.322807 BFGS: 128 10:48:51 -911.094430 0.318398 BFGS: 129 10:49:03 -911.119461 0.313347 BFGS: 130 10:49:13 -911.143505 0.307647 BFGS: 131 10:49:23 -911.166645 0.301307 BFGS: 132 10:49:40 -911.188999 0.294356 BFGS: 133 10:49:49 -911.210699 0.286821 BFGS: 134 10:49:59 -911.231880 0.278722 BFGS: 135 10:50:07 -911.252672 0.270075 BFGS: 136 10:50:34 -911.273245 0.269917 BFGS: 137 10:50:51 -911.293626 0.272983 BFGS: 138 10:51:03 -911.313938 0.275580 BFGS: 139 10:51:09 -911.334235 0.277446 BFGS: 140 10:51:19 -911.354633 0.278322 BFGS: 141 10:51:27 -911.375134 0.277915 BFGS: 142 10:51:33 -911.395834 0.275959 BFGS: 143 10:51:43 -911.416599 0.272105 BFGS: 144 10:51:51 -911.437592 0.265945 BFGS: 145 10:51:59 -911.458592 0.256115 BFGS: 146 10:52:09 -911.481108 0.240543 BFGS: 147 10:52:20 -911.501522 0.214426 BFGS: 148 10:52:30 -911.522712 0.183401 BFGS: 149 10:52:46 -911.550588 0.135222 BFGS: 150 10:52:58 -911.574609 0.141772 BFGS: 151 10:53:12 -911.606148 0.163403 BFGS: 152 10:53:29 -911.662472 0.214690 BFGS: 153 10:53:34 -911.824072 0.244213 BFGS: 154 10:53:41 -911.895740 0.299264 BFGS: 155 10:54:03 -911.936264 0.306573 BFGS: 156 10:54:15 -912.056712 0.292320 BFGS: 157 10:54:26 -912.148929 0.454904 BFGS: 158 10:54:34 -912.225406 0.481897 BFGS: 159 10:54:43 -912.386280 0.397103 BFGS: 160 10:54:47 -912.504021 0.439718 BFGS: 161 10:54:58 -912.631582 0.660106 BFGS: 162 10:55:05 -912.701439 0.715835 BFGS: 163 10:55:15 -912.784551 0.689097 BFGS: 164 10:55:17 -912.845065 0.576052 BFGS: 165 10:55:24 -912.898519 0.379047 BFGS: 166 10:55:30 -912.920601 0.279620 BFGS: 167 10:55:45 -912.941198 0.204678 BFGS: 168 10:55:58 -912.958843 0.152229 BFGS: 169 10:56:04 -912.974511 0.121206 BFGS: 170 10:56:10 -912.986215 0.113313 BFGS: 171 10:56:12 -912.996442 0.104694 BFGS: 172 10:56:19 -913.007479 0.109232 BFGS: 173 10:56:27 -913.018049 0.098742 BFGS: 174 10:56:42 -913.026100 0.122410 BFGS: 175 10:56:56 -913.032429 0.142824 BFGS: 176 10:57:07 -913.038258 0.132662 BFGS: 177 10:57:14 -913.043145 0.111582 BFGS: 178 10:57:27 -913.046914 0.123027 BFGS: 179 10:57:36 -913.050971 0.119279 BFGS: 180 10:57:47 -913.056907 0.100239 BFGS: 181 10:57:55 -913.064663 0.149456 BFGS: 182 10:58:07 -913.072194 0.170591 BFGS: 183 10:58:15 -913.078454 0.148528 BFGS: 184 10:58:21 -913.084103 0.092702 BFGS: 185 10:58:26 -913.088840 0.088496 BFGS: 186 10:58:38 -913.092447 0.078233 BFGS: 187 10:58:46 -913.094872 0.090769 BFGS: 188 10:59:00 -913.096851 0.101680 BFGS: 189 10:59:13 -913.099157 0.108777 BFGS: 190 10:59:22 -913.102033 0.106748 BFGS: 191 10:59:27 -913.104893 0.091256 BFGS: 192 10:59:38 -913.106880 0.077831 BFGS: 193 10:59:49 -913.107887 0.079952 BFGS: 194 10:59:58 -913.108358 0.081395 BFGS: 195 11:00:21 -913.108656 0.082146 BFGS: 196 11:00:29 -913.108933 0.082509 BFGS: 197 11:00:37 -913.109212 0.082505 BFGS: 198 11:00:45 -913.109477 0.082206 BFGS: 199 11:00:52 -913.109743 0.081669 BFGS: 200 11:01:02 -913.110102 0.080833 BFGS: 201 11:01:06 -913.110686 0.079389 BFGS: 202 11:01:19 -913.111540 0.077240 BFGS: 203 11:01:30 -913.112482 0.074937 BFGS: 204 11:01:38 -913.113316 0.073353 BFGS: 205 11:01:53 -913.114173 0.072394 BFGS: 206 11:02:03 -913.115425 0.071554 BFGS: 207 11:02:12 -913.117268 0.070441 BFGS: 208 11:02:18 -913.119257 0.068984 BFGS: 209 11:02:27 -913.120686 0.067326 BFGS: 210 11:02:38 -913.121639 0.065688 BFGS: 211 11:02:49 -913.122701 0.063443 BFGS: 212 11:02:59 -913.124180 0.059979 BFGS: 213 11:03:06 -913.125631 0.056219 BFGS: 214 11:03:14 -913.126508 0.054089 BFGS: 215 11:03:25 -913.127010 0.053382 BFGS: 216 11:03:51 -913.127609 0.052954 BFGS: 217 11:03:59 -913.128596 0.052118 BFGS: 218 11:04:08 -913.129811 0.050632 BFGS: 219 11:04:17 -913.130716 0.048876 BFGS: 220 11:04:25 -913.131191 0.047860 BFGS: 221 11:04:29 -913.131587 0.047888 BFGS: 222 11:04:40 -913.132284 0.048877 BFGS: 223 11:04:52 -913.133404 0.050879 BFGS: 224 11:05:01 -913.134531 0.050386 BFGS: 225 11:05:07 -913.135072 0.049195 BFGS: 226 11:05:13 -913.135243 0.047148 BFGS: 227 11:05:23 -913.135355 0.046163 BFGS: 228 11:05:30 -913.135596 0.044134 BFGS: 229 11:05:38 -913.136120 0.043477 BFGS: 230 11:05:49 -913.137165 0.042853 BFGS: 231 11:05:59 -913.138552 0.042930 BFGS: 232 11:06:09 -913.139905 0.045296 BFGS: 233 11:06:22 -913.140357 0.046785 BFGS: 234 11:06:29 -913.140459 0.047846 BFGS: 235 11:06:39 -913.140509 0.048183 BFGS: 236 11:06:54 -913.140648 0.048831 BFGS: 237 11:06:59 -913.140968 0.049792 BFGS: 238 11:07:11 -913.141806 0.051416 BFGS: 239 11:07:21 -913.143078 0.052676 BFGS: 240 11:07:33 -913.144662 0.053434 BFGS: 241 11:07:44 -913.146450 0.053978 BFGS: 242 11:08:06 -913.148166 0.055424 BFGS: 243 11:08:32 -913.149836 0.055840 BFGS: 244 11:08:43 -913.151464 0.055540 BFGS: 245 11:08:51 -913.153045 0.054725 BFGS: 246 11:09:02 -913.154575 0.053534 BFGS: 247 11:09:13 -913.156049 0.052242 BFGS: 248 11:09:22 -913.157462 0.051737 BFGS: 249 11:09:35 -913.158813 0.051207 BFGS: 250 11:09:52 -913.160101 0.050660 BFGS: 251 11:10:02 -913.161326 0.050101 BFGS: 252 11:10:10 -913.162489 0.049537 BFGS: 253 11:10:17 -913.163593 0.048970 BFGS: 254 11:10:27 -913.164641 0.048406 BFGS: 255 11:10:38 -913.165635 0.047847 BFGS: 256 11:10:46 -913.166580 0.047296 BFGS: 257 11:10:55 -913.167480 0.046756 BFGS: 258 11:11:10 -913.168338 0.046231 BFGS: 259 11:11:15 -913.169159 0.045723 BFGS: 260 11:11:30 -913.169947 0.045236 BFGS: 261 11:11:36 -913.170707 0.044774 BFGS: 262 11:11:43 -913.171444 0.044340 BFGS: 263 11:11:55 -913.172159 0.043940 BFGS: 264 11:12:05 -913.172859 0.043575 BFGS: 265 11:12:10 -913.173544 0.043248 BFGS: 266 11:12:19 -913.174219 0.042956 BFGS: 267 11:12:28 -913.174886 0.042688 BFGS: 268 11:12:37 -913.175547 0.042421 BFGS: 269 11:12:49 -913.176204 0.042132 BFGS: 270 11:13:05 -913.176859 0.041773 BFGS: 271 11:13:15 -913.177514 0.041320 BFGS: 272 11:13:28 -913.178173 0.040947 BFGS: 273 11:13:35 -913.178844 0.040767 BFGS: 274 11:13:41 -913.179531 0.040461 BFGS: 275 11:13:48 -913.180237 0.040027 BFGS: 276 11:13:55 -913.180963 0.039477 BFGS: 277 11:14:07 -913.181705 0.038827 BFGS: 278 11:14:17 -913.182460 0.038089 BFGS: 279 11:14:24 -913.183224 0.037271 BFGS: 280 11:14:34 -913.183995 0.036736 BFGS: 281 11:14:43 -913.184769 0.036433 BFGS: 282 11:14:56 -913.185545 0.036166 BFGS: 283 11:15:05 -913.186319 0.035932 BFGS: 284 11:15:14 -913.187091 0.035730 BFGS: 285 11:15:21 -913.187858 0.035560 BFGS: 286 11:15:29 -913.188616 0.035422 BFGS: 287 11:15:39 -913.189362 0.035318 BFGS: 288 11:15:47 -913.190091 0.035251 BFGS: 289 11:15:56 -913.190795 0.035221 BFGS: 290 11:16:08 -913.191466 0.035233 BFGS: 291 11:16:21 -913.192092 0.035299 BFGS: 292 11:16:33 -913.192653 0.035437 BFGS: 293 11:16:40 -913.193108 0.035707 BFGS: 294 11:16:49 -913.193292 0.036025 BFGS: 295 11:16:56 -913.193386 0.036335 BFGS: 296 11:17:06 -913.193510 0.036900 BFGS: 297 11:17:13 -913.193600 0.037468 BFGS: 298 11:17:26 -913.193673 0.038091 BFGS: 299 11:17:36 -913.193728 0.038799 BFGS: 300 11:17:48 -913.193759 0.039588 BFGS: 301 11:18:00 -913.193772 0.039653 BFGS: 302 11:18:23 -913.193785 0.039675 BFGS: 303 11:18:34 -913.193787 0.039691 BFGS: 304 11:18:42 -913.193803 0.039825 BFGS: 305 11:18:51 -913.193823 0.039933 BFGS: 306 11:18:55 -913.193893 0.040191 BFGS: 307 11:19:01 -913.194057 0.040570 BFGS: 308 11:19:11 -913.194500 0.041213 BFGS: 309 11:19:16 -913.195493 0.042041 BFGS: 310 11:19:25 -913.197063 0.046406 BFGS: 311 11:19:39 -913.198799 0.051248 BFGS: 312 11:19:48 -913.200639 0.054781 BFGS: 313 11:20:12 -913.202563 0.057453 BFGS: 314 11:20:34 -913.204553 0.059528 BFGS: 315 11:20:43 -913.206595 0.061138 BFGS: 316 11:20:52 -913.208677 0.062394 BFGS: 317 11:21:04 -913.210790 0.063340 BFGS: 318 11:21:15 -913.212926 0.064056 BFGS: 319 11:21:25 -913.215080 0.064522 BFGS: 320 11:21:36 -913.217245 0.064873 BFGS: 321 11:21:48 -913.219417 0.064928 BFGS: 322 11:21:58 -913.221587 0.065082 BFGS: 323 11:22:06 -913.223757 0.064824 BFGS: 324 11:22:14 -913.225914 0.064707 BFGS: 325 11:22:20 -913.228066 0.064331 BFGS: 326 11:22:29 -913.230203 0.063942 BFGS: 327 11:22:41 -913.232328 0.063418 BFGS: 328 11:22:51 -913.234434 0.062845 BFGS: 329 11:23:08 -913.236521 0.062183 BFGS: 330 11:23:17 -913.238585 0.061470 BFGS: 331 11:23:23 -913.240625 0.060689 BFGS: 332 11:23:36 -913.242638 0.059864 BFGS: 333 11:23:43 -913.244622 0.058990 BFGS: 334 11:23:49 -913.246576 0.058075 BFGS: 335 11:23:59 -913.248499 0.057116 BFGS: 336 11:24:04 -913.250389 0.056123 BFGS: 337 11:24:19 -913.252245 0.055092 BFGS: 338 11:24:41 -913.254066 0.054032 BFGS: 339 11:24:47 -913.255851 0.052939 BFGS: 340 11:24:57 -913.257599 0.051821 BFGS: 341 11:25:28 -913.259308 0.050674 BFGS: 342 11:25:46 -913.260978 0.049507 BFGS: 343 11:25:53 -913.262608 0.048313 BFGS: 344 11:26:06 -913.264196 0.047104 BFGS: 345 11:26:15 -913.265744 0.045865 BFGS: 346 11:26:26 -913.267248 0.044617 BFGS: 347 11:26:35 -913.268711 0.043335 BFGS: 348 11:26:44 -913.270129 0.042058 BFGS: 349 11:26:53 -913.271505 0.040731 BFGS: 350 11:27:00 -913.272834 0.039435 BFGS: 351 11:27:09 -913.274122 0.038051 BFGS: 352 11:27:17 -913.275358 0.036760 BFGS: 353 11:27:29 -913.276557 0.035294 BFGS: 354 11:27:36 -913.277697 0.034037 BFGS: 355 11:27:41 -913.278805 0.032490 BFGS: 356 11:27:54 -913.279851 0.031213 BFGS: 357 11:28:02 -913.280860 0.029682 BFGS: 358 11:28:06 -913.281814 0.028314 BFGS: 359 11:28:18 -913.282723 0.026811 BFGS: 360 11:28:23 -913.283581 0.025380 BFGS: 361 11:28:31 -913.284390 0.023880 BFGS: 362 11:28:41 -913.285149 0.022407 BFGS: 363 11:28:51 -913.285859 0.020891 BFGS: 364 11:28:58 -913.286517 0.019384 BFGS: 365 11:29:09 -913.287124 0.017847 BFGS: 366 11:29:22 -913.287680 0.016310 BFGS: 367 11:29:29 -913.288184 0.014749 BFGS: 368 11:29:33 -913.288636 0.013184 BFGS: 369 11:29:44 -913.289035 0.011595 BFGS: 370 11:29:56 -913.289381 0.010000 BFGS: 371 11:30:03 -913.289674 0.008381 BFGS: 372 11:30:27 -913.289913 0.006753 BFGS: 373 11:30:44 -913.290097 0.005096 BFGS: 374 11:30:56 -913.290227 0.003427 BFGS: 375 11:31:05 -913.290302 0.001712 BFGS: 376 11:31:09 -913.290322 0.000279 BFGS: 377 11:31:21 -913.290322 0.000232 BFGS: 378 11:31:27 -913.290322 0.000178 BFGS: 379 11:31:37 -913.290322 0.000039 BFGS: 380 11:31:51 -913.290322 0.000022 BFGS: 381 11:31:59 -913.290322 0.000006 BFGS: 382 11:32:08 -913.290322 0.000002 BFGS: 383 11:32:15 -913.290322 0.000001 BFGS: 384 11:32:24 -913.290322 0.000000 BFGS: 385 11:32:33 -913.290322 0.000000 BFGS: 386 11:32:53 -913.290322 0.000000 BFGS: 387 11:33:01 -913.290322 0.000000 BFGS: 388 11:33:08 -913.290322 0.000000 Minimization converged after 388 steps. Maximum force component: 2.7024474171324663e-09 eV/Angstrom Maximum stress component: 3.248967118136637e-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 = [[6.59099442e-35 5.90318021e-01 1.00308830e-01] [5.13455932e-35 4.09681979e-01 1.00308830e-01] [0.00000000e+00 5.90318021e-01 8.99691170e-01] [0.00000000e+00 4.09681979e-01 8.99691170e-01] [5.00000000e-01 9.03180213e-02 6.00308830e-01] [5.00000000e-01 9.09681979e-01 6.00308830e-01] [5.00000000e-01 9.03180213e-02 3.99691170e-01] [5.00000000e-01 9.09681979e-01 3.99691170e-01] [7.46727104e-01 9.19615426e-01 1.94349764e-16] [2.53272896e-01 8.03845742e-02 1.94349764e-16] [2.53272896e-01 9.19615426e-01 1.94349764e-16] [7.46727104e-01 8.03845742e-02 1.94349764e-16] [2.46727104e-01 4.19615426e-01 5.00000000e-01] [7.53272896e-01 5.80384574e-01 5.00000000e-01] [7.53272896e-01 4.19615426e-01 5.00000000e-01] [2.46727104e-01 5.80384574e-01 5.00000000e-01] [8.73998102e-01 0.00000000e+00 4.14036569e-01] [1.26001898e-01 0.00000000e+00 4.14036569e-01] [1.26001898e-01 0.00000000e+00 5.85963431e-01] [8.73998102e-01 0.00000000e+00 5.85963431e-01] [3.73998102e-01 5.00000000e-01 9.14036569e-01] [6.26001898e-01 5.00000000e-01 9.14036569e-01] [6.26001898e-01 5.00000000e-01 8.59634307e-02] [3.73998102e-01 5.00000000e-01 8.59634307e-02] [3.11110743e-01 2.75135469e-01 7.62800041e-01] [6.88889257e-01 7.24864531e-01 7.62800041e-01] [6.88889257e-01 2.75135469e-01 2.37199959e-01] [3.11110743e-01 7.24864531e-01 2.37199959e-01] [8.11110743e-01 7.75135469e-01 2.62800041e-01] [1.88889257e-01 2.24864531e-01 2.62800041e-01] [1.88889257e-01 7.75135469e-01 7.37199959e-01] [8.11110743e-01 2.24864531e-01 7.37199959e-01] [6.88889257e-01 7.24864531e-01 2.37199959e-01] [3.11110743e-01 2.75135469e-01 2.37199959e-01] [3.11110743e-01 7.24864531e-01 7.62800041e-01] [6.88889257e-01 2.75135469e-01 7.62800041e-01] [1.88889257e-01 2.24864531e-01 7.37199959e-01] [8.11110743e-01 7.75135469e-01 7.37199959e-01] [8.11110743e-01 2.24864531e-01 2.62800041e-01] [1.88889257e-01 7.75135469e-01 2.62800041e-01] [3.80425382e-01 3.62657755e-01 8.22988526e-01] [6.19574618e-01 6.37342245e-01 8.22988526e-01] [6.19574618e-01 3.62657755e-01 1.77011474e-01] [3.80425382e-01 6.37342245e-01 1.77011474e-01] [8.80425382e-01 8.62657755e-01 3.22988526e-01] [1.19574618e-01 1.37342245e-01 3.22988526e-01] [1.19574618e-01 8.62657755e-01 6.77011474e-01] [8.80425382e-01 1.37342245e-01 6.77011474e-01] [6.19574618e-01 6.37342245e-01 1.77011474e-01] [3.80425382e-01 3.62657755e-01 1.77011474e-01] [3.80425382e-01 6.37342245e-01 8.22988526e-01] [6.19574618e-01 3.62657755e-01 8.22988526e-01] [1.19574618e-01 1.37342245e-01 6.77011474e-01] [8.80425382e-01 8.62657755e-01 6.77011474e-01] [8.80425382e-01 1.37342245e-01 3.22988526e-01] [1.19574618e-01 8.62657755e-01 3.22988526e-01] [2.48506116e-01 3.32031527e-01 6.38181264e-01] [7.51493884e-01 6.67968473e-01 6.38181264e-01] [7.51493884e-01 3.32031527e-01 3.61818736e-01] [2.48506116e-01 6.67968473e-01 3.61818736e-01] [7.48506116e-01 8.32031527e-01 1.38181264e-01] [2.51493884e-01 1.67968473e-01 1.38181264e-01] [2.51493884e-01 8.32031527e-01 8.61818736e-01] [7.48506116e-01 1.67968473e-01 8.61818736e-01] [7.51493884e-01 6.67968473e-01 3.61818736e-01] [2.48506116e-01 3.32031527e-01 3.61818736e-01] [2.48506116e-01 6.67968473e-01 6.38181264e-01] [7.51493884e-01 3.32031527e-01 6.38181264e-01] [2.51493884e-01 1.67968473e-01 8.61818736e-01] [7.48506116e-01 8.32031527e-01 8.61818736e-01] [7.48506116e-01 1.67968473e-01 1.38181264e-01] [2.51493884e-01 8.32031527e-01 1.38181264e-01] [4.57594430e-01 3.01819327e-01 7.80363157e-01] [5.42405570e-01 6.98180673e-01 7.80363157e-01] [5.42405570e-01 3.01819327e-01 2.19636843e-01] [4.57594430e-01 6.98180673e-01 2.19636843e-01] [9.57594430e-01 8.01819327e-01 2.80363157e-01] [4.24055699e-02 1.98180673e-01 2.80363157e-01] [4.24055699e-02 8.01819327e-01 7.19636843e-01] [9.57594430e-01 1.98180673e-01 7.19636843e-01] [5.42405570e-01 6.98180673e-01 2.19636843e-01] [4.57594430e-01 3.01819327e-01 2.19636843e-01] [4.57594430e-01 6.98180673e-01 7.80363157e-01] [5.42405570e-01 3.01819327e-01 7.80363157e-01] [4.24055699e-02 1.98180673e-01 7.19636843e-01] [9.57594430e-01 8.01819327e-01 7.19636843e-01] [9.57594430e-01 1.98180673e-01 2.80363157e-01] [4.24055699e-02 8.01819327e-01 2.80363157e-01] [3.55875391e-01 1.37580285e-01 6.69832101e-01] [6.44124609e-01 8.62419715e-01 6.69832101e-01] [6.44124609e-01 1.37580285e-01 3.30167899e-01] [3.55875391e-01 8.62419715e-01 3.30167899e-01] [8.55875391e-01 6.37580285e-01 1.69832101e-01] [1.44124609e-01 3.62419715e-01 1.69832101e-01] [1.44124609e-01 6.37580285e-01 8.30167899e-01] [8.55875391e-01 3.62419715e-01 8.30167899e-01] [6.44124609e-01 8.62419715e-01 3.30167899e-01] [3.55875391e-01 1.37580285e-01 3.30167899e-01] [3.55875391e-01 8.62419715e-01 6.69832101e-01] [6.44124609e-01 1.37580285e-01 6.69832101e-01] [1.44124609e-01 3.62419715e-01 8.30167899e-01] [8.55875391e-01 6.37580285e-01 8.30167899e-01] [8.55875391e-01 3.62419715e-01 1.69832101e-01] [1.44124609e-01 6.37580285e-01 1.69832101e-01] [4.34344142e-01 1.64313762e-01 6.77243574e-01] [5.65655858e-01 8.35686238e-01 6.77243574e-01] [5.65655858e-01 1.64313762e-01 3.22756426e-01] [4.34344142e-01 8.35686238e-01 3.22756426e-01] [9.34344142e-01 6.64313762e-01 1.77243574e-01] [6.56558584e-02 3.35686238e-01 1.77243574e-01] [6.56558584e-02 6.64313762e-01 8.22756426e-01] [9.34344142e-01 3.35686238e-01 8.22756426e-01] [5.65655858e-01 8.35686238e-01 3.22756426e-01] [4.34344142e-01 1.64313762e-01 3.22756426e-01] [4.34344142e-01 8.35686238e-01 6.77243574e-01] [5.65655858e-01 1.64313762e-01 6.77243574e-01] [6.56558584e-02 3.35686238e-01 8.22756426e-01] [9.34344142e-01 6.64313762e-01 8.22756426e-01] [9.34344142e-01 3.35686238e-01 1.77243574e-01] [6.56558584e-02 6.64313762e-01 1.77243574e-01]] cellpar = Cell([[16.97626702324299, 0.0, 0.0], [0.0, 8.888246127257545, -1.2718127831997584e-32], [0.0, 2.0624342236577224e-31, 8.437207915945342]]) forces = [[ 0.00000000e+00 1.67705233e-09 2.42964355e-09] [ 0.00000000e+00 -1.67705233e-09 2.42964355e-09] [ 0.00000000e+00 1.67705233e-09 -2.42964355e-09] [ 0.00000000e+00 -1.67705233e-09 -2.42964355e-09] [ 0.00000000e+00 1.67705233e-09 2.42964355e-09] [ 0.00000000e+00 -1.67705233e-09 2.42964355e-09] [ 5.23121616e-32 1.67705233e-09 -2.42964355e-09] [ 0.00000000e+00 -1.67705233e-09 -2.42964355e-09] [-4.12890630e-10 1.41423569e-10 -2.02361974e-43] [ 4.12890630e-10 -1.41423569e-10 2.02361974e-43] [ 4.12890630e-10 1.41423569e-10 -2.02361974e-43] [-4.12890630e-10 -1.41423569e-10 2.02361974e-43] [-4.12890630e-10 1.41423569e-10 -2.02361974e-43] [ 4.12890630e-10 -1.41423569e-10 2.02361974e-43] [ 4.12890630e-10 1.41423569e-10 -2.02361974e-43] [-4.12890630e-10 -1.41423569e-10 2.02361974e-43] [ 2.68161237e-09 6.60600058e-41 2.70244742e-09] [-2.68161237e-09 6.60600058e-41 2.70244742e-09] [-2.68161237e-09 -6.60600058e-41 -2.70244742e-09] [ 2.68161237e-09 -6.60600058e-41 -2.70244742e-09] [ 2.68161237e-09 6.60600058e-41 2.70244742e-09] [-2.68161237e-09 6.60600058e-41 2.70244742e-09] [-2.68161237e-09 2.19112184e-31 -2.70244742e-09] [ 2.68161237e-09 -6.60600058e-41 -2.70244742e-09] [ 1.81909927e-09 1.52820724e-09 -2.11034503e-09] [-1.81909927e-09 -1.52820724e-09 -2.11034503e-09] [-1.81909927e-09 1.52820724e-09 2.11034503e-09] [ 1.81909927e-09 -1.52820724e-09 2.11034503e-09] [ 1.81909927e-09 1.52820724e-09 -2.11034503e-09] [-1.81909927e-09 -1.52820724e-09 -2.11034503e-09] [-1.81909927e-09 1.52820724e-09 2.11034503e-09] [ 1.81909927e-09 -1.52820724e-09 2.11034503e-09] [-1.81909927e-09 -1.52820724e-09 2.11034503e-09] [ 1.81909927e-09 1.52820724e-09 2.11034503e-09] [ 1.81909927e-09 -1.52820724e-09 -2.11034503e-09] [-1.81909927e-09 1.52820724e-09 -2.11034503e-09] [-1.81909927e-09 -1.52820724e-09 2.11034503e-09] [ 1.81909927e-09 1.52820724e-09 2.11034503e-09] [ 1.81909927e-09 -1.52820724e-09 -2.11034503e-09] [-1.81909927e-09 1.52820724e-09 -2.11034503e-09] [ 2.83084438e-10 -2.28955477e-09 2.02955438e-10] [-2.83084438e-10 2.28955477e-09 2.02955438e-10] [-2.83084438e-10 -2.28955477e-09 -2.02955438e-10] [ 2.83084438e-10 2.28955477e-09 -2.02955438e-10] [ 2.83084438e-10 -2.28955477e-09 2.02955438e-10] [-2.83084438e-10 2.28955477e-09 2.02955438e-10] [-2.83084438e-10 -2.28955477e-09 -2.02955438e-10] [ 2.83084438e-10 2.28955477e-09 -2.02955438e-10] [-2.83084438e-10 2.28955477e-09 -2.02955438e-10] [ 2.83084438e-10 -2.28955477e-09 -2.02955438e-10] [ 2.83084438e-10 2.28955477e-09 2.02955438e-10] [-2.83084438e-10 -2.28955477e-09 2.02955438e-10] [-2.83084438e-10 2.28955477e-09 -2.02955438e-10] [ 2.83084438e-10 -2.28955477e-09 -2.02955438e-10] [ 2.83084438e-10 2.28955477e-09 2.02955438e-10] [-2.83084438e-10 -2.28955477e-09 2.02955438e-10] [ 3.13549078e-10 -1.04019651e-09 1.42270110e-11] [-3.13549078e-10 1.04019651e-09 1.42270110e-11] [-3.13549078e-10 -1.04019651e-09 -1.42270110e-11] [ 3.13549078e-10 1.04019651e-09 -1.42270110e-11] [ 3.13549078e-10 -1.04019651e-09 1.42270110e-11] [-3.13549078e-10 1.04019651e-09 1.42270110e-11] [-3.13549078e-10 -1.04019651e-09 -1.42270110e-11] [ 3.13549078e-10 1.04019651e-09 -1.42270110e-11] [-3.13549078e-10 1.04019651e-09 -1.42270110e-11] [ 3.13549078e-10 -1.04019651e-09 -1.42270110e-11] [ 3.13549078e-10 1.04019651e-09 1.42270110e-11] [-3.13549078e-10 -1.04019651e-09 1.42270110e-11] [-3.13549078e-10 1.04019651e-09 -1.42270110e-11] [ 3.13549078e-10 -1.04019651e-09 -1.42270110e-11] [ 3.13549078e-10 1.04019651e-09 1.42270110e-11] [-3.13549078e-10 -1.04019651e-09 1.42270110e-11] [ 1.25629304e-11 8.75010580e-10 -4.77279199e-10] [-1.25629304e-11 -8.75010580e-10 -4.77279199e-10] [-1.25629304e-11 8.75010580e-10 4.77279199e-10] [ 1.25629304e-11 -8.75010580e-10 4.77279199e-10] [ 1.25629304e-11 8.75010580e-10 -4.77279199e-10] [-1.25629304e-11 -8.75010580e-10 -4.77279199e-10] [-1.25629304e-11 8.75010580e-10 4.77279199e-10] [ 1.25629304e-11 -8.75010580e-10 4.77279199e-10] [-1.25629304e-11 -8.75010580e-10 4.77279199e-10] [ 1.25629304e-11 8.75010580e-10 4.77279199e-10] [ 1.25629304e-11 -8.75010580e-10 -4.77279199e-10] [-1.25629304e-11 8.75010580e-10 -4.77279199e-10] [-1.25629304e-11 -8.75010580e-10 4.77279199e-10] [ 1.25629304e-11 8.75010580e-10 4.77279199e-10] [ 1.25629304e-11 -8.75010580e-10 -4.77279199e-10] [-1.25629304e-11 8.75010580e-10 -4.77279199e-10] [-1.98991502e-09 1.54011213e-09 1.66014066e-09] [ 1.98991502e-09 -1.54011213e-09 1.66014066e-09] [ 1.98991502e-09 1.54011213e-09 -1.66014066e-09] [-1.98991502e-09 -1.54011213e-09 -1.66014066e-09] [-1.98991502e-09 1.54011213e-09 1.66014066e-09] [ 1.98991502e-09 -1.54011213e-09 1.66014066e-09] [ 1.98991502e-09 1.54011213e-09 -1.66014066e-09] [-1.98991502e-09 -1.54011213e-09 -1.66014066e-09] [ 1.98991502e-09 -1.54011213e-09 -1.66014066e-09] [-1.98991502e-09 1.54011213e-09 -1.66014066e-09] [-1.98991502e-09 -1.54011213e-09 1.66014066e-09] [ 1.98991502e-09 1.54011213e-09 1.66014066e-09] [ 1.98991502e-09 -1.54011213e-09 -1.66014066e-09] [-1.98991502e-09 1.54011213e-09 -1.66014066e-09] [-1.98991502e-09 -1.54011213e-09 1.66014066e-09] [ 1.98991502e-09 1.54011213e-09 1.66014066e-09] [-1.96525506e-10 1.35867788e-09 1.49579688e-09] [ 1.96525506e-10 -1.35867788e-09 1.49579688e-09] [ 1.96525506e-10 1.35867788e-09 -1.49579688e-09] [-1.96525506e-10 -1.35867788e-09 -1.49579688e-09] [-1.96525506e-10 1.35867788e-09 1.49579688e-09] [ 1.96525506e-10 -1.35867788e-09 1.49579688e-09] [ 1.96525506e-10 1.35867788e-09 -1.49579688e-09] [-1.96525506e-10 -1.35867788e-09 -1.49579688e-09] [ 1.96525506e-10 -1.35867788e-09 -1.49579688e-09] [-1.96525506e-10 1.35867788e-09 -1.49579688e-09] [-1.96525506e-10 -1.35867788e-09 1.49579688e-09] [ 1.96525506e-10 1.35867788e-09 1.49579688e-09] [ 1.96525506e-10 -1.35867788e-09 -1.49579688e-09] [-1.96525506e-10 1.35867788e-09 -1.49579688e-09] [-1.96525506e-10 -1.35867788e-09 1.49579688e-09] [ 1.96525506e-10 1.35867788e-09 1.49579688e-09]] stress = [-2.09538667e-11 1.01823748e-11 -3.24896712e-11 -9.64538927e-43 0.00000000e+00 0.00000000e+00] energy per atom = -0.21640215582871652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0