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: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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 16:05:39 -974.225369 6.180136 BFGS: 1 16:05:39 -992.931693 7.172963 BFGS: 2 16:05:40 -998.372740 4.969647 BFGS: 3 16:05:40 -999.255459 6.497634 BFGS: 4 16:05:40 -999.692739 6.701685 BFGS: 5 16:05:41 -999.434474 7.026807 BFGS: 6 16:05:41 -1001.894675 4.669124 BFGS: 7 16:05:42 -1002.604999 4.625853 BFGS: 8 16:05:43 -1002.342596 5.466172 BFGS: 9 16:05:44 -1003.140723 4.016599 BFGS: 10 16:05:45 -1004.025139 3.162331 BFGS: 11 16:05:45 -1004.142627 2.382032 BFGS: 12 16:05:46 -1004.343358 2.414312 BFGS: 13 16:05:46 -1004.450833 1.776854 BFGS: 14 16:05:47 -1004.614204 1.310201 BFGS: 15 16:05:48 -1004.693232 0.940708 BFGS: 16 16:05:49 -1004.760768 0.502503 BFGS: 17 16:05:50 -1004.774969 0.260302 BFGS: 18 16:05:51 -1004.790786 0.247467 BFGS: 19 16:05:52 -1004.811751 0.184564 BFGS: 20 16:05:53 -1004.855539 0.379573 BFGS: 21 16:05:54 -1004.886356 0.410136 BFGS: 22 16:05:54 -1004.898914 0.248725 BFGS: 23 16:05:55 -1004.911192 0.182751 BFGS: 24 16:05:55 -1004.921280 0.187134 BFGS: 25 16:05:57 -1004.934126 0.145443 BFGS: 26 16:05:58 -1004.938457 0.169953 BFGS: 27 16:05:59 -1004.941680 0.158126 BFGS: 28 16:06:00 -1004.948630 0.151893 BFGS: 29 16:06:01 -1004.956289 0.144066 BFGS: 30 16:06:03 -1004.961565 0.143448 BFGS: 31 16:06:03 -1004.966287 0.134829 BFGS: 32 16:06:04 -1004.973245 0.144112 BFGS: 33 16:06:05 -1004.984155 0.157447 BFGS: 34 16:06:05 -1004.994799 0.157180 BFGS: 35 16:06:06 -1005.004839 0.151848 BFGS: 36 16:06:07 -1005.014466 0.149832 BFGS: 37 16:06:08 -1005.024046 0.150276 BFGS: 38 16:06:09 -1005.033688 0.152422 BFGS: 39 16:06:10 -1005.043471 0.155012 BFGS: 40 16:06:11 -1005.053369 0.157399 BFGS: 41 16:06:12 -1005.063366 0.159221 BFGS: 42 16:06:13 -1005.073414 0.160322 BFGS: 43 16:06:13 -1005.083477 0.160665 BFGS: 44 16:06:14 -1005.093513 0.160260 BFGS: 45 16:06:15 -1005.103486 0.159160 BFGS: 46 16:06:16 -1005.113361 0.157416 BFGS: 47 16:06:16 -1005.123109 0.155093 BFGS: 48 16:06:17 -1005.132703 0.152244 BFGS: 49 16:06:17 -1005.142120 0.148922 BFGS: 50 16:06:18 -1005.151336 0.145173 BFGS: 51 16:06:19 -1005.160332 0.141036 BFGS: 52 16:06:20 -1005.169090 0.136544 BFGS: 53 16:06:20 -1005.177592 0.131726 BFGS: 54 16:06:21 -1005.185822 0.126606 BFGS: 55 16:06:22 -1005.193764 0.121204 BFGS: 56 16:06:23 -1005.201402 0.115534 BFGS: 57 16:06:24 -1005.208722 0.109612 BFGS: 58 16:06:24 -1005.215707 0.103445 BFGS: 59 16:06:25 -1005.222343 0.097043 BFGS: 60 16:06:25 -1005.228615 0.094200 BFGS: 61 16:06:26 -1005.234507 0.093884 BFGS: 62 16:06:27 -1005.240004 0.093606 BFGS: 63 16:06:27 -1005.245090 0.093369 BFGS: 64 16:06:29 -1005.249749 0.093176 BFGS: 65 16:06:29 -1005.253966 0.093030 BFGS: 66 16:06:30 -1005.257725 0.092935 BFGS: 67 16:06:31 -1005.261010 0.092899 BFGS: 68 16:06:32 -1005.263808 0.092930 BFGS: 69 16:06:32 -1005.266107 0.093044 BFGS: 70 16:06:33 -1005.267907 0.093267 BFGS: 71 16:06:33 -1005.269252 0.093661 BFGS: 72 16:06:34 -1005.270137 0.094071 BFGS: 73 16:06:35 -1005.271434 0.094610 BFGS: 74 16:06:35 -1005.273502 0.095165 BFGS: 75 16:06:36 -1005.275114 0.095040 BFGS: 76 16:06:37 -1005.276254 0.094944 BFGS: 77 16:06:38 -1005.277293 0.095647 BFGS: 78 16:06:38 -1005.279109 0.097230 BFGS: 79 16:06:39 -1005.283025 0.099583 BFGS: 80 16:06:40 -1005.285975 0.100420 BFGS: 81 16:06:41 -1005.288822 0.100751 BFGS: 82 16:06:42 -1005.291683 0.100846 BFGS: 83 16:06:43 -1005.294585 0.100845 BFGS: 84 16:06:43 -1005.297540 0.102505 BFGS: 85 16:06:44 -1005.300553 0.107513 BFGS: 86 16:06:45 -1005.303626 0.112032 BFGS: 87 16:06:45 -1005.306760 0.116157 BFGS: 88 16:06:47 -1005.309955 0.119956 BFGS: 89 16:06:47 -1005.313209 0.123479 BFGS: 90 16:06:48 -1005.316521 0.126763 BFGS: 91 16:06:49 -1005.319889 0.129840 BFGS: 92 16:06:49 -1005.323310 0.132734 BFGS: 93 16:06:50 -1005.326782 0.135466 BFGS: 94 16:06:51 -1005.330303 0.138054 BFGS: 95 16:06:52 -1005.333870 0.140511 BFGS: 96 16:06:52 -1005.337482 0.142851 BFGS: 97 16:06:53 -1005.341135 0.145084 BFGS: 98 16:06:54 -1005.344828 0.147220 BFGS: 99 16:06:55 -1005.348559 0.149268 BFGS: 100 16:06:56 -1005.352327 0.151234 BFGS: 101 16:06:56 -1005.356128 0.153126 BFGS: 102 16:06:57 -1005.359963 0.154949 BFGS: 103 16:06:57 -1005.363829 0.156708 BFGS: 104 16:06:58 -1005.367724 0.158407 BFGS: 105 16:06:59 -1005.371649 0.159787 BFGS: 106 16:06:59 -1005.375591 0.161359 BFGS: 107 16:07:00 -1005.379570 0.162993 BFGS: 108 16:07:01 -1005.383564 0.164453 BFGS: 109 16:07:02 -1005.387591 0.165962 BFGS: 110 16:07:02 -1005.391632 0.167358 BFGS: 111 16:07:03 -1005.395703 0.168769 BFGS: 112 16:07:04 -1005.399788 0.170095 BFGS: 113 16:07:05 -1005.403900 0.171429 BFGS: 114 16:07:06 -1005.408024 0.172692 BFGS: 115 16:07:07 -1005.412173 0.173959 BFGS: 116 16:07:07 -1005.416335 0.175164 BFGS: 117 16:07:08 -1005.420519 0.176372 BFGS: 118 16:07:08 -1005.424714 0.177524 BFGS: 119 16:07:09 -1005.428930 0.178678 BFGS: 120 16:07:11 -1005.433157 0.179783 BFGS: 121 16:07:11 -1005.437403 0.180887 BFGS: 122 16:07:12 -1005.441659 0.181948 BFGS: 123 16:07:13 -1005.445933 0.183007 BFGS: 124 16:07:14 -1005.450217 0.184027 BFGS: 125 16:07:15 -1005.454517 0.185044 BFGS: 126 16:07:16 -1005.458827 0.186025 BFGS: 127 16:07:16 -1005.463151 0.187003 BFGS: 128 16:07:17 -1005.467485 0.187949 BFGS: 129 16:07:18 -1005.471832 0.188891 BFGS: 130 16:07:18 -1005.476188 0.189803 BFGS: 131 16:07:20 -1005.480557 0.190711 BFGS: 132 16:07:20 -1005.484934 0.191591 BFGS: 133 16:07:21 -1005.489323 0.192467 BFGS: 134 16:07:21 -1005.493720 0.193317 BFGS: 135 16:07:22 -1005.498128 0.194163 BFGS: 136 16:07:23 -1005.502543 0.194984 BFGS: 137 16:07:23 -1005.506969 0.195801 BFGS: 138 16:07:24 -1005.511402 0.196595 BFGS: 139 16:07:25 -1005.515844 0.197385 BFGS: 140 16:07:26 -1005.520294 0.198153 BFGS: 141 16:07:27 -1005.524752 0.198916 BFGS: 142 16:07:27 -1005.529217 0.199659 BFGS: 143 16:07:29 -1005.533691 0.200398 BFGS: 144 16:07:29 -1005.538170 0.201116 BFGS: 145 16:07:30 -1005.542658 0.201831 BFGS: 146 16:07:30 -1005.547151 0.202526 BFGS: 147 16:07:30 -1005.551652 0.203217 BFGS: 148 16:07:30 -1005.556157 0.203890 BFGS: 149 16:07:30 -1005.560671 0.204559 BFGS: 150 16:07:31 -1005.565189 0.205209 BFGS: 151 16:07:31 -1005.569715 0.205857 BFGS: 152 16:07:32 -1005.574244 0.206486 BFGS: 153 16:07:32 -1005.578781 0.207112 BFGS: 154 16:07:33 -1005.583321 0.207720 BFGS: 155 16:07:34 -1005.587868 0.208327 BFGS: 156 16:07:36 -1005.592419 0.208914 BFGS: 157 16:07:36 -1005.596976 0.209501 BFGS: 158 16:07:37 -1005.601535 0.210068 BFGS: 159 16:07:38 -1005.606102 0.210636 BFGS: 160 16:07:38 -1005.610670 0.211184 BFGS: 161 16:07:39 -1005.615245 0.211732 BFGS: 162 16:07:39 -1005.619822 0.212261 BFGS: 163 16:07:40 -1005.624405 0.212791 BFGS: 164 16:07:40 -1005.628989 0.213301 BFGS: 165 16:07:41 -1005.633580 0.213813 BFGS: 166 16:07:42 -1005.638171 0.214304 BFGS: 167 16:07:42 -1005.642768 0.214798 BFGS: 168 16:07:43 -1005.647366 0.215271 BFGS: 169 16:07:43 -1005.651970 0.215747 BFGS: 170 16:07:43 -1005.656574 0.216203 BFGS: 171 16:07:43 -1005.661184 0.216662 BFGS: 172 16:07:44 -1005.665792 0.217099 BFGS: 173 16:07:44 -1005.670408 0.217541 BFGS: 174 16:07:44 -1005.675021 0.217961 BFGS: 175 16:07:44 -1005.679641 0.218386 BFGS: 176 16:07:44 -1005.684260 0.218789 BFGS: 177 16:07:45 -1005.688884 0.219196 BFGS: 178 16:07:45 -1005.693506 0.219583 BFGS: 179 16:07:46 -1005.698134 0.219973 BFGS: 180 16:07:47 -1005.702759 0.220344 BFGS: 181 16:07:47 -1005.707390 0.220717 BFGS: 182 16:07:48 -1005.712018 0.221071 BFGS: 183 16:07:48 -1005.716652 0.221427 BFGS: 184 16:07:49 -1005.721283 0.221766 BFGS: 185 16:07:49 -1005.725918 0.222105 BFGS: 186 16:07:50 -1005.730551 0.222427 BFGS: 187 16:07:50 -1005.735188 0.222749 BFGS: 188 16:07:51 -1005.739822 0.223056 BFGS: 189 16:07:51 -1005.744460 0.223362 BFGS: 190 16:07:52 -1005.749096 0.223653 BFGS: 191 16:07:52 -1005.753734 0.223942 BFGS: 192 16:07:53 -1005.758370 0.224217 BFGS: 193 16:07:53 -1005.763008 0.224490 BFGS: 194 16:07:54 -1005.767644 0.224749 BFGS: 195 16:07:54 -1005.772282 0.225006 BFGS: 196 16:07:55 -1005.776917 0.225250 BFGS: 197 16:07:55 -1005.781554 0.225490 BFGS: 198 16:07:56 -1005.786188 0.225718 BFGS: 199 16:07:56 -1005.790823 0.225942 BFGS: 200 16:07:57 -1005.795456 0.226154 BFGS: 201 16:07:57 -1005.800089 0.226362 BFGS: 202 16:07:57 -1005.804720 0.226559 BFGS: 203 16:07:57 -1005.809350 0.226751 BFGS: 204 16:07:58 -1005.813978 0.226932 BFGS: 205 16:07:58 -1005.818606 0.227107 BFGS: 206 16:07:59 -1005.823230 0.227273 BFGS: 207 16:07:59 -1005.827855 0.227433 BFGS: 208 16:08:00 -1005.832475 0.227583 BFGS: 209 16:08:00 -1005.837096 0.227726 BFGS: 210 16:08:00 -1005.841712 0.227860 BFGS: 211 16:08:01 -1005.846328 0.227988 BFGS: 212 16:08:01 -1005.850939 0.228106 BFGS: 213 16:08:02 -1005.855550 0.228218 BFGS: 214 16:08:02 -1005.860156 0.228320 BFGS: 215 16:08:02 -1005.864761 0.228416 BFGS: 216 16:08:03 -1005.869362 0.228502 BFGS: 217 16:08:03 -1005.873960 0.228582 BFGS: 218 16:08:03 -1005.878554 0.228653 BFGS: 219 16:08:04 -1005.883146 0.228716 BFGS: 220 16:08:05 -1005.887733 0.228771 BFGS: 221 16:08:05 -1005.892318 0.228818 BFGS: 222 16:08:06 -1005.896898 0.228857 BFGS: 223 16:08:06 -1005.901474 0.228887 BFGS: 224 16:08:07 -1005.906046 0.228910 BFGS: 225 16:08:07 -1005.910614 0.228925 BFGS: 226 16:08:07 -1005.915177 0.228931 BFGS: 227 16:08:08 -1005.919737 0.228929 BFGS: 228 16:08:08 -1005.924291 0.228920 BFGS: 229 16:08:09 -1005.928841 0.228901 BFGS: 230 16:08:09 -1005.933385 0.228875 BFGS: 231 16:08:09 -1005.937924 0.228841 BFGS: 232 16:08:10 -1005.942458 0.228798 BFGS: 233 16:08:10 -1005.946987 0.228747 BFGS: 234 16:08:10 -1005.951510 0.228687 BFGS: 235 16:08:10 -1005.956028 0.228619 BFGS: 236 16:08:10 -1005.960539 0.228543 BFGS: 237 16:08:11 -1005.965046 0.228459 BFGS: 238 16:08:11 -1005.969545 0.228366 BFGS: 239 16:08:12 -1005.974038 0.228264 BFGS: 240 16:08:12 -1005.978525 0.228154 BFGS: 241 16:08:12 -1005.983006 0.228035 BFGS: 242 16:08:12 -1005.987479 0.227909 BFGS: 243 16:08:13 -1005.991946 0.227772 BFGS: 244 16:08:13 -1005.996405 0.227628 BFGS: 245 16:08:13 -1006.000858 0.227475 BFGS: 246 16:08:14 -1006.005303 0.227313 BFGS: 247 16:08:14 -1006.009741 0.227143 BFGS: 248 16:08:14 -1006.014171 0.226964 BFGS: 249 16:08:15 -1006.018593 0.226775 BFGS: 250 16:08:15 -1006.023007 0.226578 BFGS: 251 16:08:15 -1006.027413 0.226372 BFGS: 252 16:08:16 -1006.031811 0.226157 BFGS: 253 16:08:16 -1006.036200 0.225933 BFGS: 254 16:08:16 -1006.040581 0.225700 BFGS: 255 16:08:17 -1006.044953 0.225458 BFGS: 256 16:08:17 -1006.049316 0.225207 BFGS: 257 16:08:17 -1006.053670 0.224946 BFGS: 258 16:08:18 -1006.058014 0.224676 BFGS: 259 16:08:19 -1006.062350 0.224397 BFGS: 260 16:08:20 -1006.066675 0.224109 BFGS: 261 16:08:21 -1006.070991 0.223810 BFGS: 262 16:08:21 -1006.075297 0.223503 BFGS: 263 16:08:22 -1006.079593 0.223186 BFGS: 264 16:08:23 -1006.083878 0.222860 BFGS: 265 16:08:23 -1006.088153 0.222523 BFGS: 266 16:08:24 -1006.092418 0.222178 BFGS: 267 16:08:25 -1006.096672 0.221822 BFGS: 268 16:08:25 -1006.100914 0.221457 BFGS: 269 16:08:25 -1006.105146 0.221081 BFGS: 270 16:08:26 -1006.109366 0.220696 BFGS: 271 16:08:26 -1006.113575 0.220301 BFGS: 272 16:08:26 -1006.117771 0.219895 BFGS: 273 16:08:27 -1006.121957 0.219480 BFGS: 274 16:08:27 -1006.126130 0.219054 BFGS: 275 16:08:27 -1006.130291 0.218618 BFGS: 276 16:08:28 -1006.134439 0.218172 BFGS: 277 16:08:28 -1006.138575 0.217714 BFGS: 278 16:08:28 -1006.142698 0.217247 BFGS: 279 16:08:29 -1006.146808 0.216769 BFGS: 280 16:08:29 -1006.150905 0.216281 BFGS: 281 16:08:29 -1006.154988 0.215781 BFGS: 282 16:08:30 -1006.159058 0.215271 BFGS: 283 16:08:30 -1006.163114 0.214749 BFGS: 284 16:08:31 -1006.167157 0.214217 BFGS: 285 16:08:31 -1006.171185 0.213674 BFGS: 286 16:08:31 -1006.175199 0.213120 BFGS: 287 16:08:32 -1006.179198 0.212554 BFGS: 288 16:08:32 -1006.183183 0.211977 BFGS: 289 16:08:33 -1006.187152 0.211388 BFGS: 290 16:08:33 -1006.191107 0.210788 BFGS: 291 16:08:33 -1006.195046 0.210176 BFGS: 292 16:08:34 -1006.198970 0.209553 BFGS: 293 16:08:34 -1006.202878 0.208917 BFGS: 294 16:08:34 -1006.206770 0.208270 BFGS: 295 16:08:34 -1006.210645 0.207611 BFGS: 296 16:08:35 -1006.214505 0.206939 BFGS: 297 16:08:35 -1006.218348 0.206255 BFGS: 298 16:08:35 -1006.222174 0.205559 BFGS: 299 16:08:36 -1006.225983 0.204851 BFGS: 300 16:08:36 -1006.229774 0.204129 BFGS: 301 16:08:37 -1006.233549 0.203395 BFGS: 302 16:08:37 -1006.237305 0.202648 BFGS: 303 16:08:37 -1006.241044 0.201888 BFGS: 304 16:08:37 -1006.244765 0.201116 BFGS: 305 16:08:37 -1006.248467 0.200329 BFGS: 306 16:08:38 -1006.252151 0.199530 BFGS: 307 16:08:38 -1006.255816 0.198716 BFGS: 308 16:08:38 -1006.259462 0.197890 BFGS: 309 16:08:39 -1006.263088 0.197049 BFGS: 310 16:08:39 -1006.266696 0.196195 BFGS: 311 16:08:39 -1006.270283 0.195326 BFGS: 312 16:08:40 -1006.273851 0.194443 BFGS: 313 16:08:40 -1006.277398 0.193546 BFGS: 314 16:08:40 -1006.280925 0.192634 BFGS: 315 16:08:41 -1006.284431 0.191707 BFGS: 316 16:08:41 -1006.287916 0.190766 BFGS: 317 16:08:41 -1006.291380 0.189809 BFGS: 318 16:08:42 -1006.294823 0.188837 BFGS: 319 16:08:42 -1006.298244 0.187856 BFGS: 320 16:08:42 -1006.301643 0.186853 BFGS: 321 16:08:43 -1006.305020 0.185835 BFGS: 322 16:08:43 -1006.308375 0.184800 BFGS: 323 16:08:43 -1006.311706 0.183749 BFGS: 324 16:08:44 -1006.315015 0.182682 BFGS: 325 16:08:44 -1006.318301 0.181598 BFGS: 326 16:08:44 -1006.321563 0.180497 BFGS: 327 16:08:45 -1006.324801 0.179379 BFGS: 328 16:08:45 -1006.328015 0.178243 BFGS: 329 16:08:45 -1006.331205 0.177090 BFGS: 330 16:08:46 -1006.334371 0.175919 BFGS: 331 16:08:46 -1006.337511 0.174729 BFGS: 332 16:08:46 -1006.340626 0.173522 BFGS: 333 16:08:47 -1006.343716 0.172295 BFGS: 334 16:08:47 -1006.346780 0.171050 BFGS: 335 16:08:48 -1006.349819 0.169785 BFGS: 336 16:08:48 -1006.352830 0.168501 BFGS: 337 16:08:49 -1006.355816 0.167197 BFGS: 338 16:08:49 -1006.358774 0.165873 BFGS: 339 16:08:50 -1006.361705 0.164529 BFGS: 340 16:08:50 -1006.364609 0.163163 BFGS: 341 16:08:50 -1006.367485 0.161777 BFGS: 342 16:08:51 -1006.370333 0.160369 BFGS: 343 16:08:51 -1006.373153 0.158939 BFGS: 344 16:08:52 -1006.375943 0.157486 BFGS: 345 16:08:52 -1006.378705 0.156011 BFGS: 346 16:08:53 -1006.381438 0.154513 BFGS: 347 16:08:53 -1006.384141 0.152991 BFGS: 348 16:08:53 -1006.386814 0.151445 BFGS: 349 16:08:53 -1006.389457 0.149874 BFGS: 350 16:08:54 -1006.392069 0.148278 BFGS: 351 16:08:54 -1006.394650 0.146657 BFGS: 352 16:08:54 -1006.397201 0.145009 BFGS: 353 16:08:55 -1006.399719 0.143335 BFGS: 354 16:08:55 -1006.402206 0.141634 BFGS: 355 16:08:55 -1006.404660 0.139904 BFGS: 356 16:08:56 -1006.407082 0.138146 BFGS: 357 16:08:56 -1006.409472 0.136358 BFGS: 358 16:08:56 -1006.411828 0.134541 BFGS: 359 16:08:57 -1006.414150 0.132692 BFGS: 360 16:08:57 -1006.416438 0.130812 BFGS: 361 16:08:58 -1006.418693 0.128900 BFGS: 362 16:08:58 -1006.420912 0.126954 BFGS: 363 16:08:58 -1006.423097 0.124973 BFGS: 364 16:08:58 -1006.425247 0.122958 BFGS: 365 16:08:59 -1006.427361 0.120905 BFGS: 366 16:08:59 -1006.429439 0.118815 BFGS: 367 16:08:59 -1006.431481 0.116687 BFGS: 368 16:08:59 -1006.433486 0.114518 BFGS: 369 16:09:00 -1006.435455 0.112307 BFGS: 370 16:09:00 -1006.437386 0.110053 BFGS: 371 16:09:01 -1006.439279 0.109075 BFGS: 372 16:09:01 -1006.441135 0.108686 BFGS: 373 16:09:01 -1006.442953 0.108287 BFGS: 374 16:09:02 -1006.444732 0.107875 BFGS: 375 16:09:02 -1006.446473 0.107452 BFGS: 376 16:09:02 -1006.448174 0.107016 BFGS: 377 16:09:03 -1006.449836 0.106567 BFGS: 378 16:09:03 -1006.451459 0.106104 BFGS: 379 16:09:03 -1006.453043 0.105626 BFGS: 380 16:09:03 -1006.454586 0.105132 BFGS: 381 16:09:04 -1006.456090 0.104622 BFGS: 382 16:09:04 -1006.457554 0.104095 BFGS: 383 16:09:05 -1006.458978 0.103548 BFGS: 384 16:09:05 -1006.460362 0.102982 BFGS: 385 16:09:05 -1006.461706 0.102393 BFGS: 386 16:09:06 -1006.463011 0.101781 BFGS: 387 16:09:06 -1006.464278 0.101142 BFGS: 388 16:09:06 -1006.465506 0.100475 BFGS: 389 16:09:07 -1006.466696 0.099777 BFGS: 390 16:09:07 -1006.467850 0.099042 BFGS: 391 16:09:07 -1006.468970 0.098268 BFGS: 392 16:09:07 -1006.470057 0.097448 BFGS: 393 16:09:08 -1006.471115 0.096622 BFGS: 394 16:09:08 -1006.472150 0.095782 BFGS: 395 16:09:08 -1006.473162 0.094774 BFGS: 396 16:09:08 -1006.474158 0.093656 BFGS: 397 16:09:09 -1006.475149 0.092431 BFGS: 398 16:09:09 -1006.476148 0.093159 BFGS: 399 16:09:09 -1006.477176 0.095331 BFGS: 400 16:09:09 -1006.478266 0.097738 BFGS: 401 16:09:09 -1006.479475 0.100477 BFGS: 402 16:09:10 -1006.480919 0.103839 BFGS: 403 16:09:10 -1006.482903 0.108665 BFGS: 404 16:09:10 -1006.484753 0.112116 BFGS: 405 16:09:11 -1006.486804 0.113966 BFGS: 406 16:09:11 -1006.489120 0.114350 BFGS: 407 16:09:12 -1006.490929 0.113824 BFGS: 408 16:09:12 -1006.492552 0.112972 BFGS: 409 16:09:13 -1006.494082 0.112026 BFGS: 410 16:09:14 -1006.495555 0.111081 BFGS: 411 16:09:14 -1006.496989 0.110178 BFGS: 412 16:09:14 -1006.498394 0.109329 BFGS: 413 16:09:14 -1006.499777 0.108536 BFGS: 414 16:09:14 -1006.501139 0.107792 BFGS: 415 16:09:14 -1006.502485 0.107089 BFGS: 416 16:09:15 -1006.503816 0.106418 BFGS: 417 16:09:15 -1006.505133 0.105770 BFGS: 418 16:09:15 -1006.506439 0.105135 BFGS: 419 16:09:15 -1006.507735 0.104507 BFGS: 420 16:09:15 -1006.509023 0.103876 BFGS: 421 16:09:16 -1006.510305 0.103236 BFGS: 422 16:09:16 -1006.511584 0.102580 BFGS: 423 16:09:16 -1006.512861 0.101902 BFGS: 424 16:09:16 -1006.514139 0.101195 BFGS: 425 16:09:16 -1006.515423 0.100454 BFGS: 426 16:09:16 -1006.516715 0.099673 BFGS: 427 16:09:16 -1006.518019 0.098845 BFGS: 428 16:09:17 -1006.519341 0.097964 BFGS: 429 16:09:17 -1006.520685 0.097024 BFGS: 430 16:09:17 -1006.522058 0.096018 BFGS: 431 16:09:17 -1006.523465 0.094936 BFGS: 432 16:09:17 -1006.524916 0.093770 BFGS: 433 16:09:17 -1006.526417 0.092510 BFGS: 434 16:09:18 -1006.527981 0.091143 BFGS: 435 16:09:18 -1006.529619 0.089653 BFGS: 436 16:09:19 -1006.531345 0.088022 BFGS: 437 16:09:19 -1006.533179 0.086226 BFGS: 438 16:09:19 -1006.535142 0.084236 BFGS: 439 16:09:20 -1006.537263 0.082011 BFGS: 440 16:09:20 -1006.539581 0.079493 BFGS: 441 16:09:21 -1006.542149 0.076603 BFGS: 442 16:09:21 -1006.545047 0.075492 BFGS: 443 16:09:22 -1006.548005 0.076301 BFGS: 444 16:09:23 -1006.550899 0.076844 BFGS: 445 16:09:23 -1006.553769 0.077121 BFGS: 446 16:09:23 -1006.556646 0.077138 BFGS: 447 16:09:24 -1006.559557 0.076905 BFGS: 448 16:09:24 -1006.562523 0.076431 BFGS: 449 16:09:24 -1006.565559 0.075725 BFGS: 450 16:09:25 -1006.568677 0.074797 BFGS: 451 16:09:25 -1006.571884 0.073655 BFGS: 452 16:09:25 -1006.575183 0.072303 BFGS: 453 16:09:26 -1006.578575 0.070749 BFGS: 454 16:09:26 -1006.581569 0.069236 BFGS: 455 16:09:26 -1006.584243 0.067766 BFGS: 456 16:09:27 -1006.586686 0.066329 BFGS: 457 16:09:27 -1006.588953 0.064917 BFGS: 458 16:09:27 -1006.591081 0.063525 BFGS: 459 16:09:28 -1006.593094 0.062148 BFGS: 460 16:09:28 -1006.595012 0.060782 BFGS: 461 16:09:29 -1006.596846 0.059424 BFGS: 462 16:09:29 -1006.598607 0.058072 BFGS: 463 16:09:29 -1006.600301 0.056723 BFGS: 464 16:09:30 -1006.601934 0.055376 BFGS: 465 16:09:30 -1006.603510 0.054029 BFGS: 466 16:09:30 -1006.605032 0.052679 BFGS: 467 16:09:30 -1006.606503 0.051327 BFGS: 468 16:09:30 -1006.607925 0.049969 BFGS: 469 16:09:30 -1006.609298 0.048607 BFGS: 470 16:09:31 -1006.610625 0.047237 BFGS: 471 16:09:31 -1006.611906 0.045860 BFGS: 472 16:09:31 -1006.613142 0.044474 BFGS: 473 16:09:31 -1006.614333 0.043079 BFGS: 474 16:09:31 -1006.615479 0.041672 BFGS: 475 16:09:31 -1006.616581 0.040254 BFGS: 476 16:09:32 -1006.617638 0.038824 BFGS: 477 16:09:32 -1006.618651 0.037379 BFGS: 478 16:09:32 -1006.619619 0.035920 BFGS: 479 16:09:33 -1006.620543 0.034444 BFGS: 480 16:09:33 -1006.621422 0.032951 BFGS: 481 16:09:34 -1006.622255 0.031440 BFGS: 482 16:09:34 -1006.623043 0.029908 BFGS: 483 16:09:34 -1006.623785 0.028353 BFGS: 484 16:09:34 -1006.624481 0.026775 BFGS: 485 16:09:35 -1006.625129 0.025171 BFGS: 486 16:09:35 -1006.625731 0.023537 BFGS: 487 16:09:35 -1006.626285 0.021872 BFGS: 488 16:09:36 -1006.626790 0.020172 BFGS: 489 16:09:36 -1006.627247 0.018432 BFGS: 490 16:09:36 -1006.627653 0.016647 BFGS: 491 16:09:37 -1006.628010 0.014810 BFGS: 492 16:09:37 -1006.628315 0.012914 BFGS: 493 16:09:37 -1006.628569 0.010948 BFGS: 494 16:09:37 -1006.628769 0.008895 BFGS: 495 16:09:38 -1006.628916 0.006740 BFGS: 496 16:09:38 -1006.629008 0.004478 BFGS: 497 16:09:38 -1006.629046 0.002751 BFGS: 498 16:09:39 -1006.629061 0.002497 BFGS: 499 16:09:39 -1006.629126 0.004098 BFGS: 500 16:09:39 -1006.629162 0.004991 BFGS: 501 16:09:40 -1006.629179 0.003811 BFGS: 502 16:09:40 -1006.629182 0.002682 BFGS: 503 16:09:40 -1006.629184 0.001389 BFGS: 504 16:09:40 -1006.629186 0.000972 BFGS: 505 16:09:40 -1006.629187 0.001714 BFGS: 506 16:09:40 -1006.629188 0.001166 BFGS: 507 16:09:41 -1006.629188 0.000930 BFGS: 508 16:09:41 -1006.629189 0.000570 BFGS: 509 16:09:41 -1006.629189 0.000320 BFGS: 510 16:09:41 -1006.629189 0.000121 BFGS: 511 16:09:41 -1006.629189 0.000057 BFGS: 512 16:09:41 -1006.629189 0.000066 BFGS: 513 16:09:41 -1006.629189 0.000031 BFGS: 514 16:09:41 -1006.629189 0.000029 BFGS: 515 16:09:42 -1006.629189 0.000018 BFGS: 516 16:09:42 -1006.629189 0.000011 BFGS: 517 16:09:42 -1006.629189 0.000006 BFGS: 518 16:09:42 -1006.629189 0.000004 BFGS: 519 16:09:42 -1006.629189 0.000003 BFGS: 520 16:09:42 -1006.629189 0.000001 BFGS: 521 16:09:43 -1006.629189 0.000000 BFGS: 522 16:09:43 -1006.629189 0.000000 BFGS: 523 16:09:43 -1006.629189 0.000000 BFGS: 524 16:09:44 -1006.629189 0.000000 BFGS: 525 16:09:44 -1006.629189 0.000000 BFGS: 526 16:09:44 -1006.629189 0.000000 BFGS: 527 16:09:45 -1006.629189 0.000000 BFGS: 528 16:09:45 -1006.629189 0.000000 BFGS: 529 16:09:45 -1006.629189 0.000000 Minimization converged after 529 steps. Maximum force component: 6.981433791564799e-09 eV/Angstrom Maximum stress component: 2.862986087829308e-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'] basis = [[0.00000000e+00 5.88087626e-01 9.04005267e-02] [0.00000000e+00 4.11912374e-01 9.04005267e-02] [4.19286554e-35 5.88087626e-01 9.09599473e-01] [0.00000000e+00 4.11912374e-01 9.09599473e-01] [5.00000000e-01 8.80876262e-02 5.90400527e-01] [5.00000000e-01 9.11912374e-01 5.90400527e-01] [5.00000000e-01 8.80876262e-02 4.09599473e-01] [5.00000000e-01 9.11912374e-01 4.09599473e-01] [7.54895657e-01 9.20529739e-01 1.94349764e-16] [2.45104343e-01 7.94702610e-02 1.94349764e-16] [2.45104343e-01 9.20529739e-01 1.94349764e-16] [7.54895657e-01 7.94702610e-02 1.94349764e-16] [2.54895657e-01 4.20529739e-01 5.00000000e-01] [7.45104343e-01 5.79470261e-01 5.00000000e-01] [7.45104343e-01 4.20529739e-01 5.00000000e-01] [2.54895657e-01 5.79470261e-01 5.00000000e-01] [9.43334444e-01 0.00000000e+00 4.10207773e-01] [5.66655559e-02 0.00000000e+00 4.10207773e-01] [5.66655559e-02 0.00000000e+00 5.89792227e-01] [9.43334444e-01 0.00000000e+00 5.89792227e-01] [4.43334444e-01 5.00000000e-01 9.10207773e-01] [5.56665556e-01 5.00000000e-01 9.10207773e-01] [5.56665556e-01 5.00000000e-01 8.97922267e-02] [4.43334444e-01 5.00000000e-01 8.97922267e-02] [3.18809258e-01 4.20137236e-01 7.54381610e-01] [6.81190742e-01 5.79862764e-01 7.54381610e-01] [6.81190742e-01 4.20137236e-01 2.45618390e-01] [3.18809258e-01 5.79862764e-01 2.45618390e-01] [8.18809258e-01 9.20137236e-01 2.54381610e-01] [1.81190742e-01 7.98627638e-02 2.54381610e-01] [1.81190742e-01 9.20137236e-01 7.45618390e-01] [8.18809258e-01 7.98627638e-02 7.45618390e-01] [6.81190742e-01 5.79862764e-01 2.45618390e-01] [3.18809258e-01 4.20137236e-01 2.45618390e-01] [3.18809258e-01 5.79862764e-01 7.54381610e-01] [6.81190742e-01 4.20137236e-01 7.54381610e-01] [1.81190742e-01 7.98627638e-02 7.45618390e-01] [8.18809258e-01 9.20137236e-01 7.45618390e-01] [8.18809258e-01 7.98627638e-02 2.54381610e-01] [1.81190742e-01 9.20137236e-01 2.54381610e-01] [3.98384070e-01 3.71961119e-01 8.36674716e-01] [6.01615930e-01 6.28038881e-01 8.36674716e-01] [6.01615930e-01 3.71961119e-01 1.63325284e-01] [3.98384070e-01 6.28038881e-01 1.63325284e-01] [8.98384070e-01 8.71961119e-01 3.36674716e-01] [1.01615930e-01 1.28038881e-01 3.36674716e-01] [1.01615930e-01 8.71961119e-01 6.63325284e-01] [8.98384070e-01 1.28038881e-01 6.63325284e-01] [6.01615930e-01 6.28038881e-01 1.63325284e-01] [3.98384070e-01 3.71961119e-01 1.63325284e-01] [3.98384070e-01 6.28038881e-01 8.36674716e-01] [6.01615930e-01 3.71961119e-01 8.36674716e-01] [1.01615930e-01 1.28038881e-01 6.63325284e-01] [8.98384070e-01 8.71961119e-01 6.63325284e-01] [8.98384070e-01 1.28038881e-01 3.36674716e-01] [1.01615930e-01 8.71961119e-01 3.36674716e-01] [2.87770739e-01 3.41119989e-01 6.26322754e-01] [7.12229261e-01 6.58880011e-01 6.26322754e-01] [7.12229261e-01 3.41119989e-01 3.73677246e-01] [2.87770739e-01 6.58880011e-01 3.73677246e-01] [7.87770739e-01 8.41119989e-01 1.26322754e-01] [2.12229261e-01 1.58880011e-01 1.26322754e-01] [2.12229261e-01 8.41119989e-01 8.73677246e-01] [7.87770739e-01 1.58880011e-01 8.73677246e-01] [7.12229261e-01 6.58880011e-01 3.73677246e-01] [2.87770739e-01 3.41119989e-01 3.73677246e-01] [2.87770739e-01 6.58880011e-01 6.26322754e-01] [7.12229261e-01 3.41119989e-01 6.26322754e-01] [2.12229261e-01 1.58880011e-01 8.73677246e-01] [7.87770739e-01 8.41119989e-01 8.73677246e-01] [7.87770739e-01 1.58880011e-01 1.26322754e-01] [2.12229261e-01 8.41119989e-01 1.26322754e-01] [4.48493345e-01 2.45364145e-01 7.86070084e-01] [5.51506655e-01 7.54635855e-01 7.86070084e-01] [5.51506655e-01 2.45364145e-01 2.13929916e-01] [4.48493345e-01 7.54635855e-01 2.13929916e-01] [9.48493345e-01 7.45364145e-01 2.86070084e-01] [5.15066551e-02 2.54635855e-01 2.86070084e-01] [5.15066551e-02 7.45364145e-01 7.13929916e-01] [9.48493345e-01 2.54635855e-01 7.13929916e-01] [5.51506655e-01 7.54635855e-01 2.13929916e-01] [4.48493345e-01 2.45364145e-01 2.13929916e-01] [4.48493345e-01 7.54635855e-01 7.86070084e-01] [5.51506655e-01 2.45364145e-01 7.86070084e-01] [5.15066551e-02 2.54635855e-01 7.13929916e-01] [9.48493345e-01 7.45364145e-01 7.13929916e-01] [9.48493345e-01 2.54635855e-01 2.86070084e-01] [5.15066551e-02 7.45364145e-01 2.86070084e-01] [3.38959407e-01 2.12216684e-01 5.79548687e-01] [6.61040593e-01 7.87783316e-01 5.79548687e-01] [6.61040593e-01 2.12216684e-01 4.20451313e-01] [3.38959407e-01 7.87783316e-01 4.20451313e-01] [8.38959407e-01 7.12216684e-01 7.95486874e-02] [1.61040593e-01 2.87783316e-01 7.95486874e-02] [1.61040593e-01 7.12216684e-01 9.20451313e-01] [8.38959407e-01 2.87783316e-01 9.20451313e-01] [6.61040593e-01 7.87783316e-01 4.20451313e-01] [3.38959407e-01 2.12216684e-01 4.20451313e-01] [3.38959407e-01 7.87783316e-01 5.79548687e-01] [6.61040593e-01 2.12216684e-01 5.79548687e-01] [1.61040593e-01 2.87783316e-01 9.20451313e-01] [8.38959407e-01 7.12216684e-01 9.20451313e-01] [8.38959407e-01 2.87783316e-01 7.95486874e-02] [1.61040593e-01 7.12216684e-01 7.95486874e-02] [4.18593748e-01 1.62721636e-01 6.60932244e-01] [5.81406252e-01 8.37278364e-01 6.60932244e-01] [5.81406252e-01 1.62721636e-01 3.39067756e-01] [4.18593748e-01 8.37278364e-01 3.39067756e-01] [9.18593748e-01 6.62721636e-01 1.60932244e-01] [8.14062524e-02 3.37278364e-01 1.60932244e-01] [8.14062524e-02 6.62721636e-01 8.39067756e-01] [9.18593748e-01 3.37278364e-01 8.39067756e-01] [5.81406252e-01 8.37278364e-01 3.39067756e-01] [4.18593748e-01 1.62721636e-01 3.39067756e-01] [4.18593748e-01 8.37278364e-01 6.60932244e-01] [5.81406252e-01 1.62721636e-01 6.60932244e-01] [8.14062524e-02 3.37278364e-01 8.39067756e-01] [9.18593748e-01 6.62721636e-01 8.39067756e-01] [9.18593748e-01 3.37278364e-01 1.60932244e-01] [8.14062524e-02 6.62721636e-01 1.60932244e-01]] cellpar = Cell([[14.444939756909628, 0.0, 0.0], [0.0, 9.261007462166905, -1.3919579472883454e-33], [0.0, 2.26885180746538e-31, 9.301445050106292]]) forces = [[ 0.00000000e+00 5.95533722e-10 -6.09524777e-09] [ 0.00000000e+00 -5.95533722e-10 -6.09524777e-09] [ 0.00000000e+00 5.95533722e-10 6.09524777e-09] [ 0.00000000e+00 -5.95533722e-10 6.09524777e-09] [ 0.00000000e+00 5.95533722e-10 -6.09524777e-09] [ 0.00000000e+00 -5.95533722e-10 -6.09524777e-09] [ 0.00000000e+00 5.95533722e-10 6.09524777e-09] [ 0.00000000e+00 -5.95533722e-10 6.09524777e-09] [ 2.04258282e-09 3.73703306e-09 -5.61687579e-43] [-2.04258282e-09 -3.73703306e-09 5.61687579e-43] [-2.04258282e-09 3.73703306e-09 -5.61687579e-43] [ 2.04258282e-09 -3.73703306e-09 5.61687579e-43] [ 2.04258282e-09 3.73703306e-09 -5.61687579e-43] [-2.04258282e-09 -3.73703306e-09 5.61687579e-43] [-2.04258282e-09 3.73703306e-09 -5.61687579e-43] [ 2.04258282e-09 -3.73703306e-09 5.61687579e-43] [ 1.36192936e-09 1.63828878e-40 6.71637213e-09] [-1.36192936e-09 1.63828878e-40 6.71637213e-09] [-1.36192936e-09 -1.63828878e-40 -6.71637213e-09] [ 1.36192936e-09 -1.63828878e-40 -6.71637213e-09] [ 1.36192936e-09 1.63828878e-40 6.71637213e-09] [-1.36192936e-09 4.56602921e-31 6.71637213e-09] [-1.36192936e-09 -4.56602921e-31 -6.71637213e-09] [ 1.36192936e-09 -1.63828878e-40 -6.71637213e-09] [-3.69372613e-09 9.88477734e-10 -1.26046278e-09] [ 3.69372613e-09 -9.88477734e-10 -1.26046278e-09] [ 3.69372613e-09 9.88477734e-10 1.26046278e-09] [-3.69372613e-09 -9.88477734e-10 1.26046278e-09] [-3.69372613e-09 9.88477734e-10 -1.26046278e-09] [ 3.69372613e-09 -9.88477734e-10 -1.26046278e-09] [ 3.69372613e-09 9.88477734e-10 1.26046278e-09] [-3.69372613e-09 -9.88477734e-10 1.26046278e-09] [ 3.69372613e-09 -9.88477734e-10 1.26046278e-09] [-3.69372613e-09 9.88477734e-10 1.26046278e-09] [-3.69372613e-09 -9.88477734e-10 -1.26046278e-09] [ 3.69372613e-09 9.88477734e-10 -1.26046278e-09] [ 3.69372613e-09 -9.88477734e-10 1.26046278e-09] [-3.69372613e-09 9.88477734e-10 1.26046278e-09] [-3.69372613e-09 -9.88477734e-10 -1.26046278e-09] [ 3.69372613e-09 9.88477734e-10 -1.26046278e-09] [-1.79871766e-09 1.34992649e-09 8.60179799e-10] [ 1.79871766e-09 -1.34992649e-09 8.60179799e-10] [ 1.79871766e-09 1.34992649e-09 -8.60179799e-10] [-1.79871766e-09 -1.34992649e-09 -8.60179799e-10] [-1.79871766e-09 1.34992649e-09 8.60179799e-10] [ 1.79871766e-09 -1.34992649e-09 8.60179799e-10] [ 1.79871766e-09 1.34992649e-09 -8.60179799e-10] [-1.79871766e-09 -1.34992649e-09 -8.60179799e-10] [ 1.79871766e-09 -1.34992649e-09 -8.60179799e-10] [-1.79871766e-09 1.34992649e-09 -8.60179799e-10] [-1.79871766e-09 -1.34992649e-09 8.60179799e-10] [ 1.79871766e-09 1.34992649e-09 8.60179799e-10] [ 1.79871766e-09 -1.34992649e-09 -8.60179799e-10] [-1.79871766e-09 1.34992649e-09 -8.60179799e-10] [-1.79871766e-09 -1.34992649e-09 8.60179799e-10] [ 1.79871766e-09 1.34992649e-09 8.60179799e-10] [-4.67784397e-09 -1.86951034e-10 1.44341584e-09] [ 4.67784397e-09 1.86951034e-10 1.44341584e-09] [ 4.67784397e-09 -1.86951034e-10 -1.44341584e-09] [-4.67784397e-09 1.86951034e-10 -1.44341584e-09] [-4.67784397e-09 -1.86951034e-10 1.44341584e-09] [ 4.67784397e-09 1.86951034e-10 1.44341584e-09] [ 4.67784397e-09 -1.86951034e-10 -1.44341584e-09] [-4.67784397e-09 1.86951034e-10 -1.44341584e-09] [ 4.67784397e-09 1.86951034e-10 -1.44341584e-09] [-4.67784397e-09 -1.86951034e-10 -1.44341584e-09] [-4.67784397e-09 1.86951034e-10 1.44341584e-09] [ 4.67784397e-09 -1.86951034e-10 1.44341584e-09] [ 4.67784397e-09 1.86951034e-10 -1.44341584e-09] [-4.67784397e-09 -1.86951034e-10 -1.44341584e-09] [-4.67784397e-09 1.86951034e-10 1.44341584e-09] [ 4.67784397e-09 -1.86951034e-10 1.44341584e-09] [ 3.90960127e-09 -1.42667844e-09 1.19132844e-10] [-3.90960127e-09 1.42667844e-09 1.19132844e-10] [-3.90960127e-09 -1.42667844e-09 -1.19132844e-10] [ 3.90960127e-09 1.42667844e-09 -1.19132844e-10] [ 3.90960127e-09 -1.42667844e-09 1.19132844e-10] [-3.90960127e-09 1.42667844e-09 1.19132844e-10] [-3.90960127e-09 -1.42667844e-09 -1.19132844e-10] [ 3.90960127e-09 1.42667844e-09 -1.19132844e-10] [-3.90960127e-09 1.42667844e-09 -1.19132844e-10] [ 3.90960127e-09 -1.42667844e-09 -1.19132844e-10] [ 3.90960127e-09 1.42667844e-09 1.19132844e-10] [-3.90960127e-09 -1.42667844e-09 1.19132844e-10] [-3.90960127e-09 1.42667844e-09 -1.19132844e-10] [ 3.90960127e-09 -1.42667844e-09 -1.19132844e-10] [ 3.90960127e-09 1.42667844e-09 1.19132844e-10] [-3.90960127e-09 -1.42667844e-09 1.19132844e-10] [-1.80012211e-10 1.46896345e-09 -9.44516178e-10] [ 1.80012211e-10 -1.46896345e-09 -9.44516178e-10] [ 1.80012211e-10 1.46896345e-09 9.44516178e-10] [-1.80012211e-10 -1.46896345e-09 9.44516178e-10] [-1.80012211e-10 1.46896345e-09 -9.44516178e-10] [ 1.80012211e-10 -1.46896345e-09 -9.44516178e-10] [ 1.80012211e-10 1.46896345e-09 9.44516178e-10] [-1.80012211e-10 -1.46896345e-09 9.44516178e-10] [ 1.80012211e-10 -1.46896345e-09 9.44516178e-10] [-1.80012211e-10 1.46896345e-09 9.44516178e-10] [-1.80012211e-10 -1.46896345e-09 -9.44516178e-10] [ 1.80012211e-10 1.46896345e-09 -9.44516178e-10] [ 1.80012211e-10 -1.46896345e-09 9.44516178e-10] [-1.80012211e-10 1.46896345e-09 9.44516178e-10] [-1.80012211e-10 -1.46896345e-09 -9.44516178e-10] [ 1.80012211e-10 1.46896345e-09 -9.44516178e-10] [-5.83904475e-09 -6.98143379e-09 1.78860385e-09] [ 5.83904475e-09 6.98143379e-09 1.78860385e-09] [ 5.83904475e-09 -6.98143379e-09 -1.78860385e-09] [-5.83904475e-09 6.98143379e-09 -1.78860385e-09] [-5.83904475e-09 -6.98143379e-09 1.78860385e-09] [ 5.83904475e-09 6.98143379e-09 1.78860385e-09] [ 5.83904475e-09 -6.98143379e-09 -1.78860385e-09] [-5.83904475e-09 6.98143379e-09 -1.78860385e-09] [ 5.83904475e-09 6.98143379e-09 -1.78860385e-09] [-5.83904475e-09 -6.98143379e-09 -1.78860385e-09] [-5.83904475e-09 6.98143379e-09 1.78860385e-09] [ 5.83904475e-09 -6.98143379e-09 1.78860385e-09] [ 5.83904475e-09 6.98143379e-09 -1.78860385e-09] [-5.83904475e-09 -6.98143379e-09 -1.78860385e-09] [-5.83904475e-09 6.98143379e-09 1.78860385e-09] [ 5.83904475e-09 -6.98143379e-09 1.78860385e-09]] stress = [-2.86298609e-10 -2.17157922e-10 -2.11433422e-10 2.28945327e-33 0.00000000e+00 0.00000000e+00] energy per atom = -8.2856851258394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0