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_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== 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 09:34:54 -1417.248590 9.489812 BFGS: 1 09:34:56 -1446.930888 11.548861 BFGS: 2 09:34:58 -1458.317559 6.858488 BFGS: 3 09:34:59 -1462.110790 5.925706 BFGS: 4 09:35:01 -1465.227909 6.695793 BFGS: 5 09:35:03 -1471.896222 4.957599 BFGS: 6 09:35:05 -1454.633212 10.213712 BFGS: 7 09:35:09 -1469.612942 4.337409 BFGS: 8 09:35:10 -1454.744098 13.479999 BFGS: 9 09:35:12 -1472.173973 5.305305 BFGS: 10 09:35:12 -1463.845690 11.207398 BFGS: 11 09:35:13 -1470.703583 7.706697 BFGS: 12 09:35:15 -1464.175656 7.604160 BFGS: 13 09:35:16 -1474.413874 2.271768 BFGS: 14 09:35:19 -1473.903879 3.620930 BFGS: 15 09:35:21 -1474.844042 2.559325 BFGS: 16 09:35:23 -1474.116358 4.048970 BFGS: 17 09:35:25 -1475.134970 0.680548 BFGS: 18 09:35:26 -1475.182067 0.909486 BFGS: 19 09:35:27 -1475.262691 0.908995 BFGS: 20 09:35:29 -1475.120192 3.188938 BFGS: 21 09:35:30 -1475.396477 0.744228 BFGS: 22 09:35:32 -1475.423802 0.606594 BFGS: 23 09:35:34 -1475.468197 0.328330 BFGS: 24 09:35:35 -1475.486779 0.223612 BFGS: 25 09:35:37 -1475.500201 0.259262 BFGS: 26 09:35:38 -1475.519882 0.342359 BFGS: 27 09:35:41 -1475.533928 0.278427 BFGS: 28 09:35:43 -1475.542401 0.274879 BFGS: 29 09:35:44 -1475.554434 0.246197 BFGS: 30 09:35:45 -1475.574400 0.221908 BFGS: 31 09:35:47 -1475.593713 0.215667 BFGS: 32 09:35:48 -1475.614046 0.215501 BFGS: 33 09:35:49 -1475.635330 0.216982 BFGS: 34 09:35:50 -1475.657338 0.216427 BFGS: 35 09:35:51 -1475.679876 0.215451 BFGS: 36 09:35:53 -1475.702746 0.212667 BFGS: 37 09:35:54 -1475.725797 0.209308 BFGS: 38 09:35:56 -1475.748874 0.204751 BFGS: 39 09:35:58 -1475.771848 0.199683 BFGS: 40 09:36:00 -1475.794591 0.193818 BFGS: 41 09:36:01 -1475.816997 0.187537 BFGS: 42 09:36:02 -1475.838962 0.180716 BFGS: 43 09:36:03 -1475.860401 0.176605 BFGS: 44 09:36:04 -1475.881235 0.171815 BFGS: 45 09:36:06 -1475.901397 0.166381 BFGS: 46 09:36:07 -1475.920831 0.160360 BFGS: 47 09:36:09 -1475.939487 0.153875 BFGS: 48 09:36:11 -1475.957167 0.147171 BFGS: 49 09:36:13 -1475.973849 0.138453 BFGS: 50 09:36:14 -1475.989750 0.130852 BFGS: 51 09:36:15 -1476.004691 0.122450 BFGS: 52 09:36:17 -1476.018463 0.114648 BFGS: 53 09:36:19 -1476.031738 0.106257 BFGS: 54 09:36:20 -1476.043757 0.096831 BFGS: 55 09:36:22 -1476.054653 0.096971 BFGS: 56 09:36:23 -1476.064469 0.097554 BFGS: 57 09:36:25 -1476.073235 0.097896 BFGS: 58 09:36:26 -1476.080961 0.098334 BFGS: 59 09:36:28 -1476.087655 0.098710 BFGS: 60 09:36:29 -1476.093320 0.099136 BFGS: 61 09:36:31 -1476.097959 0.099501 BFGS: 62 09:36:32 -1476.101578 0.099889 BFGS: 63 09:36:33 -1476.104190 0.100160 BFGS: 64 09:36:34 -1476.105823 0.100393 BFGS: 65 09:36:36 -1476.106567 0.100202 BFGS: 66 09:36:37 -1476.106835 0.099901 BFGS: 67 09:36:38 -1476.108933 0.099136 BFGS: 68 09:36:39 -1476.111508 0.100826 BFGS: 69 09:36:40 -1476.114714 0.101903 BFGS: 70 09:36:41 -1476.118338 0.105382 BFGS: 71 09:36:42 -1476.121991 0.107650 BFGS: 72 09:36:44 -1476.125590 0.111825 BFGS: 73 09:36:45 -1476.129222 0.114245 BFGS: 74 09:36:46 -1476.132983 0.116727 BFGS: 75 09:36:47 -1476.136873 0.118343 BFGS: 76 09:36:49 -1476.140886 0.119735 BFGS: 77 09:36:50 -1476.145004 0.120776 BFGS: 78 09:36:51 -1476.149212 0.121652 BFGS: 79 09:36:52 -1476.153497 0.122356 BFGS: 80 09:36:53 -1476.157848 0.122952 BFGS: 81 09:36:54 -1476.162257 0.123448 BFGS: 82 09:36:55 -1476.166715 0.123869 BFGS: 83 09:36:56 -1476.171218 0.124225 BFGS: 84 09:36:57 -1476.175759 0.124528 BFGS: 85 09:36:58 -1476.180335 0.124784 BFGS: 86 09:36:59 -1476.184942 0.124999 BFGS: 87 09:37:01 -1476.189576 0.125178 BFGS: 88 09:37:02 -1476.194236 0.125326 BFGS: 89 09:37:03 -1476.198918 0.125444 BFGS: 90 09:37:04 -1476.203622 0.125536 BFGS: 91 09:37:05 -1476.208344 0.125604 BFGS: 92 09:37:06 -1476.213083 0.125650 BFGS: 93 09:37:08 -1476.217838 0.125675 BFGS: 94 09:37:09 -1476.222608 0.125680 BFGS: 95 09:37:09 -1476.227391 0.125666 BFGS: 96 09:37:10 -1476.232187 0.125634 BFGS: 97 09:37:12 -1476.236994 0.125585 BFGS: 98 09:37:13 -1476.241812 0.125520 BFGS: 99 09:37:14 -1476.246640 0.125439 BFGS: 100 09:37:15 -1476.251476 0.125343 BFGS: 101 09:37:16 -1476.256322 0.125232 BFGS: 102 09:37:17 -1476.261175 0.125106 BFGS: 103 09:37:18 -1476.266036 0.124966 BFGS: 104 09:37:19 -1476.270903 0.124813 BFGS: 105 09:37:21 -1476.275777 0.124646 BFGS: 106 09:37:22 -1476.280657 0.124466 BFGS: 107 09:37:23 -1476.285543 0.124273 BFGS: 108 09:37:25 -1476.290433 0.124068 BFGS: 109 09:37:26 -1476.295329 0.123851 BFGS: 110 09:37:27 -1476.300229 0.123622 BFGS: 111 09:37:28 -1476.305134 0.123382 BFGS: 112 09:37:29 -1476.310043 0.123131 BFGS: 113 09:37:30 -1476.314955 0.122870 BFGS: 114 09:37:31 -1476.319871 0.122598 BFGS: 115 09:37:32 -1476.324790 0.122317 BFGS: 116 09:37:33 -1476.329713 0.122026 BFGS: 117 09:37:34 -1476.334639 0.121726 BFGS: 118 09:37:35 -1476.339567 0.121417 BFGS: 119 09:37:35 -1476.344498 0.121099 BFGS: 120 09:37:36 -1476.349432 0.120774 BFGS: 121 09:37:37 -1476.354368 0.120440 BFGS: 122 09:37:39 -1476.359306 0.120099 BFGS: 123 09:37:40 -1476.364246 0.119750 BFGS: 124 09:37:41 -1476.369188 0.119394 BFGS: 125 09:37:43 -1476.374133 0.119030 BFGS: 126 09:37:44 -1476.379078 0.118660 BFGS: 127 09:37:46 -1476.384026 0.118284 BFGS: 128 09:37:47 -1476.388975 0.117900 BFGS: 129 09:37:48 -1476.393926 0.117511 BFGS: 130 09:37:50 -1476.398877 0.117115 BFGS: 131 09:37:51 -1476.403830 0.116713 BFGS: 132 09:37:53 -1476.408784 0.116305 BFGS: 133 09:37:54 -1476.413740 0.115891 BFGS: 134 09:37:55 -1476.418696 0.115472 BFGS: 135 09:37:56 -1476.423652 0.115047 BFGS: 136 09:37:57 -1476.428610 0.114617 BFGS: 137 09:37:58 -1476.433568 0.114181 BFGS: 138 09:37:59 -1476.438527 0.113739 BFGS: 139 09:38:00 -1476.443487 0.113293 BFGS: 140 09:38:00 -1476.448446 0.112841 BFGS: 141 09:38:02 -1476.453406 0.112384 BFGS: 142 09:38:03 -1476.458367 0.111922 BFGS: 143 09:38:04 -1476.463327 0.111455 BFGS: 144 09:38:04 -1476.468288 0.110983 BFGS: 145 09:38:05 -1476.473248 0.110506 BFGS: 146 09:38:07 -1476.478209 0.110025 BFGS: 147 09:38:07 -1476.483169 0.109538 BFGS: 148 09:38:08 -1476.488129 0.109047 BFGS: 149 09:38:09 -1476.493088 0.108550 BFGS: 150 09:38:11 -1476.498047 0.108050 BFGS: 151 09:38:12 -1476.503006 0.107544 BFGS: 152 09:38:13 -1476.507964 0.107034 BFGS: 153 09:38:14 -1476.512921 0.106519 BFGS: 154 09:38:16 -1476.517878 0.106000 BFGS: 155 09:38:17 -1476.522834 0.105476 BFGS: 156 09:38:17 -1476.527789 0.104947 BFGS: 157 09:38:19 -1476.532742 0.104414 BFGS: 158 09:38:20 -1476.537695 0.103877 BFGS: 159 09:38:20 -1476.542647 0.103335 BFGS: 160 09:38:22 -1476.547597 0.102789 BFGS: 161 09:38:24 -1476.552546 0.102238 BFGS: 162 09:38:25 -1476.557494 0.101682 BFGS: 163 09:38:25 -1476.562440 0.101123 BFGS: 164 09:38:25 -1476.567385 0.100558 BFGS: 165 09:38:25 -1476.572328 0.100610 BFGS: 166 09:38:26 -1476.577269 0.101247 BFGS: 167 09:38:26 -1476.582209 0.101885 BFGS: 168 09:38:26 -1476.587147 0.102523 BFGS: 169 09:38:27 -1476.592082 0.103163 BFGS: 170 09:38:27 -1476.597016 0.103804 BFGS: 171 09:38:28 -1476.601948 0.104446 BFGS: 172 09:38:30 -1476.606877 0.105088 BFGS: 173 09:38:31 -1476.611804 0.105732 BFGS: 174 09:38:32 -1476.616729 0.106376 BFGS: 175 09:38:33 -1476.621651 0.107021 BFGS: 176 09:38:34 -1476.626571 0.107667 BFGS: 177 09:38:36 -1476.631488 0.108313 BFGS: 178 09:38:37 -1476.636402 0.108961 BFGS: 179 09:38:38 -1476.641314 0.109609 BFGS: 180 09:38:38 -1476.646223 0.110258 BFGS: 181 09:38:41 -1476.651129 0.110908 BFGS: 182 09:38:41 -1476.656031 0.111558 BFGS: 183 09:38:42 -1476.660931 0.112209 BFGS: 184 09:38:43 -1476.665828 0.112861 BFGS: 185 09:38:44 -1476.670721 0.113513 BFGS: 186 09:38:44 -1476.675611 0.114166 BFGS: 187 09:38:44 -1476.680497 0.114819 BFGS: 188 09:38:45 -1476.685380 0.115473 BFGS: 189 09:38:46 -1476.690260 0.116128 BFGS: 190 09:38:46 -1476.695135 0.116783 BFGS: 191 09:38:48 -1476.700007 0.117438 BFGS: 192 09:38:49 -1476.704875 0.118094 BFGS: 193 09:38:50 -1476.709740 0.118751 BFGS: 194 09:38:51 -1476.714600 0.119408 BFGS: 195 09:38:53 -1476.719456 0.120065 BFGS: 196 09:38:53 -1476.724307 0.120722 BFGS: 197 09:38:54 -1476.729155 0.121380 BFGS: 198 09:38:54 -1476.733998 0.122039 BFGS: 199 09:38:55 -1476.738837 0.122771 BFGS: 200 09:38:56 -1476.743671 0.123509 BFGS: 201 09:38:57 -1476.748500 0.124246 BFGS: 202 09:38:58 -1476.753325 0.124983 BFGS: 203 09:39:00 -1476.758145 0.125719 BFGS: 204 09:39:01 -1476.762960 0.126456 BFGS: 205 09:39:02 -1476.767770 0.127191 BFGS: 206 09:39:03 -1476.772575 0.127927 BFGS: 207 09:39:04 -1476.777375 0.128662 BFGS: 208 09:39:05 -1476.782170 0.129396 BFGS: 209 09:39:06 -1476.786959 0.130131 BFGS: 210 09:39:07 -1476.791743 0.130864 BFGS: 211 09:39:09 -1476.796522 0.131597 BFGS: 212 09:39:10 -1476.801295 0.132330 BFGS: 213 09:39:11 -1476.806062 0.133062 BFGS: 214 09:39:12 -1476.810824 0.133794 BFGS: 215 09:39:12 -1476.815579 0.134524 BFGS: 216 09:39:13 -1476.820329 0.135255 BFGS: 217 09:39:14 -1476.825073 0.135984 BFGS: 218 09:39:15 -1476.829810 0.136713 BFGS: 219 09:39:16 -1476.834542 0.137441 BFGS: 220 09:39:17 -1476.839267 0.138169 BFGS: 221 09:39:18 -1476.843985 0.138895 BFGS: 222 09:39:19 -1476.848698 0.139621 BFGS: 223 09:39:20 -1476.853403 0.140346 BFGS: 224 09:39:21 -1476.858102 0.141070 BFGS: 225 09:39:22 -1476.862795 0.141793 BFGS: 226 09:39:23 -1476.867480 0.142516 BFGS: 227 09:39:24 -1476.872159 0.143237 BFGS: 228 09:39:25 -1476.876831 0.143957 BFGS: 229 09:39:27 -1476.881495 0.144676 BFGS: 230 09:39:28 -1476.886153 0.145394 BFGS: 231 09:39:28 -1476.890803 0.146111 BFGS: 232 09:39:30 -1476.895446 0.146827 BFGS: 233 09:39:30 -1476.900081 0.147542 BFGS: 234 09:39:31 -1476.904709 0.148255 BFGS: 235 09:39:32 -1476.909329 0.148967 BFGS: 236 09:39:33 -1476.913941 0.149678 BFGS: 237 09:39:34 -1476.918546 0.150388 BFGS: 238 09:39:35 -1476.923143 0.151096 BFGS: 239 09:39:36 -1476.927732 0.151802 BFGS: 240 09:39:37 -1476.932313 0.152507 BFGS: 241 09:39:39 -1476.936885 0.153211 BFGS: 242 09:39:40 -1476.941450 0.153913 BFGS: 243 09:39:41 -1476.946006 0.154613 BFGS: 244 09:39:42 -1476.950554 0.155312 BFGS: 245 09:39:43 -1476.955093 0.156009 BFGS: 246 09:39:44 -1476.959623 0.156704 BFGS: 247 09:39:45 -1476.964145 0.157397 BFGS: 248 09:39:46 -1476.968658 0.158089 BFGS: 249 09:39:47 -1476.973163 0.158778 BFGS: 250 09:39:48 -1476.977658 0.159466 BFGS: 251 09:39:49 -1476.982145 0.160151 BFGS: 252 09:39:50 -1476.986622 0.160835 BFGS: 253 09:39:51 -1476.991090 0.161516 BFGS: 254 09:39:53 -1476.995548 0.162195 BFGS: 255 09:39:53 -1476.999998 0.162872 BFGS: 256 09:39:55 -1477.004438 0.163546 BFGS: 257 09:39:55 -1477.008868 0.164219 BFGS: 258 09:39:57 -1477.013289 0.164888 BFGS: 259 09:39:58 -1477.017700 0.165555 BFGS: 260 09:39:59 -1477.022101 0.166220 BFGS: 261 09:40:00 -1477.026492 0.166882 BFGS: 262 09:40:01 -1477.030874 0.167541 BFGS: 263 09:40:02 -1477.035245 0.168198 BFGS: 264 09:40:03 -1477.039606 0.168852 BFGS: 265 09:40:05 -1477.043957 0.169503 BFGS: 266 09:40:06 -1477.048297 0.170150 BFGS: 267 09:40:07 -1477.052627 0.170795 BFGS: 268 09:40:08 -1477.056947 0.171437 BFGS: 269 09:40:09 -1477.061256 0.172076 BFGS: 270 09:40:10 -1477.065554 0.172711 BFGS: 271 09:40:11 -1477.069842 0.173343 BFGS: 272 09:40:12 -1477.074119 0.173972 BFGS: 273 09:40:13 -1477.078385 0.174597 BFGS: 274 09:40:13 -1477.082640 0.175219 BFGS: 275 09:40:14 -1477.086884 0.175837 BFGS: 276 09:40:15 -1477.091116 0.176451 BFGS: 277 09:40:16 -1477.095338 0.177062 BFGS: 278 09:40:17 -1477.099548 0.177668 BFGS: 279 09:40:18 -1477.103747 0.178271 BFGS: 280 09:40:19 -1477.107934 0.178870 BFGS: 281 09:40:20 -1477.112110 0.179464 BFGS: 282 09:40:21 -1477.116274 0.180054 BFGS: 283 09:40:22 -1477.120427 0.180640 BFGS: 284 09:40:22 -1477.124567 0.181222 BFGS: 285 09:40:23 -1477.128696 0.181799 BFGS: 286 09:40:24 -1477.132813 0.182372 BFGS: 287 09:40:25 -1477.136918 0.182940 BFGS: 288 09:40:26 -1477.141011 0.183503 BFGS: 289 09:40:27 -1477.145091 0.184061 BFGS: 290 09:40:28 -1477.149160 0.184614 BFGS: 291 09:40:29 -1477.153216 0.185162 BFGS: 292 09:40:30 -1477.157260 0.185705 BFGS: 293 09:40:31 -1477.161291 0.186243 BFGS: 294 09:40:32 -1477.165310 0.186775 BFGS: 295 09:40:33 -1477.169316 0.187302 BFGS: 296 09:40:35 -1477.173309 0.187823 BFGS: 297 09:40:35 -1477.177290 0.188338 BFGS: 298 09:40:36 -1477.181258 0.188848 BFGS: 299 09:40:37 -1477.185213 0.189352 BFGS: 300 09:40:38 -1477.189155 0.189849 BFGS: 301 09:40:39 -1477.193084 0.190340 BFGS: 302 09:40:41 -1477.197001 0.190825 BFGS: 303 09:40:42 -1477.200904 0.191304 BFGS: 304 09:40:43 -1477.204793 0.191776 BFGS: 305 09:40:44 -1477.208670 0.192241 BFGS: 306 09:40:45 -1477.212533 0.192700 BFGS: 307 09:40:46 -1477.216383 0.193151 BFGS: 308 09:40:47 -1477.220219 0.193596 BFGS: 309 09:40:48 -1477.224042 0.194033 BFGS: 310 09:40:49 -1477.227851 0.194463 BFGS: 311 09:40:50 -1477.231647 0.194885 BFGS: 312 09:40:51 -1477.235429 0.195300 BFGS: 313 09:40:52 -1477.239197 0.195707 BFGS: 314 09:40:54 -1477.242952 0.196106 BFGS: 315 09:40:55 -1477.246692 0.196496 BFGS: 316 09:40:55 -1477.250419 0.196879 BFGS: 317 09:40:56 -1477.254132 0.197253 BFGS: 318 09:40:57 -1477.257830 0.197619 BFGS: 319 09:40:58 -1477.261515 0.197976 BFGS: 320 09:40:58 -1477.265186 0.198324 BFGS: 321 09:41:00 -1477.268842 0.198662 BFGS: 322 09:41:01 -1477.272485 0.198992 BFGS: 323 09:41:02 -1477.276113 0.199312 BFGS: 324 09:41:03 -1477.279726 0.199623 BFGS: 325 09:41:03 -1477.283326 0.199924 BFGS: 326 09:41:04 -1477.286911 0.200215 BFGS: 327 09:41:06 -1477.290482 0.200496 BFGS: 328 09:41:06 -1477.294038 0.200767 BFGS: 329 09:41:07 -1477.297580 0.201027 BFGS: 330 09:41:09 -1477.301107 0.201276 BFGS: 331 09:41:10 -1477.304620 0.201515 BFGS: 332 09:41:11 -1477.308118 0.201742 BFGS: 333 09:41:13 -1477.311601 0.201958 BFGS: 334 09:41:14 -1477.315070 0.202163 BFGS: 335 09:41:15 -1477.318524 0.202355 BFGS: 336 09:41:16 -1477.321964 0.202536 BFGS: 337 09:41:16 -1477.325388 0.202705 BFGS: 338 09:41:17 -1477.328798 0.202861 BFGS: 339 09:41:18 -1477.332193 0.203005 BFGS: 340 09:41:18 -1477.335574 0.203136 BFGS: 341 09:41:19 -1477.338939 0.203253 BFGS: 342 09:41:20 -1477.342290 0.203358 BFGS: 343 09:41:21 -1477.345625 0.203448 BFGS: 344 09:41:22 -1477.348946 0.203525 BFGS: 345 09:41:22 -1477.352252 0.203588 BFGS: 346 09:41:24 -1477.355543 0.203636 BFGS: 347 09:41:25 -1477.358819 0.203670 BFGS: 348 09:41:26 -1477.362080 0.203689 BFGS: 349 09:41:27 -1477.365326 0.203692 BFGS: 350 09:41:27 -1477.368557 0.203680 BFGS: 351 09:41:28 -1477.371773 0.203652 BFGS: 352 09:41:29 -1477.374975 0.203609 BFGS: 353 09:41:29 -1477.378161 0.203548 BFGS: 354 09:41:31 -1477.381332 0.203471 BFGS: 355 09:41:31 -1477.384488 0.203377 BFGS: 356 09:41:32 -1477.387629 0.203266 BFGS: 357 09:41:33 -1477.390755 0.203137 BFGS: 358 09:41:34 -1477.393866 0.202989 BFGS: 359 09:41:35 -1477.396962 0.202824 BFGS: 360 09:41:36 -1477.400043 0.202639 BFGS: 361 09:41:37 -1477.403109 0.202436 BFGS: 362 09:41:37 -1477.406160 0.202213 BFGS: 363 09:41:38 -1477.409197 0.201970 BFGS: 364 09:41:40 -1477.412218 0.201707 BFGS: 365 09:41:41 -1477.415224 0.201423 BFGS: 366 09:41:42 -1477.418215 0.201118 BFGS: 367 09:41:43 -1477.421191 0.200791 BFGS: 368 09:41:44 -1477.424153 0.200443 BFGS: 369 09:41:45 -1477.427099 0.200072 BFGS: 370 09:41:45 -1477.430031 0.199678 BFGS: 371 09:41:47 -1477.432947 0.199261 BFGS: 372 09:41:48 -1477.435849 0.198820 BFGS: 373 09:41:49 -1477.438736 0.198354 BFGS: 374 09:41:49 -1477.441608 0.197864 BFGS: 375 09:41:50 -1477.444466 0.197348 BFGS: 376 09:41:51 -1477.447308 0.196806 BFGS: 377 09:41:52 -1477.450136 0.196238 BFGS: 378 09:41:53 -1477.452949 0.195643 BFGS: 379 09:41:53 -1477.455748 0.195020 BFGS: 380 09:41:54 -1477.458531 0.194369 BFGS: 381 09:41:54 -1477.461300 0.193688 BFGS: 382 09:41:54 -1477.464055 0.192978 BFGS: 383 09:41:54 -1477.466795 0.192238 BFGS: 384 09:41:55 -1477.469520 0.191467 BFGS: 385 09:41:55 -1477.472230 0.190665 BFGS: 386 09:41:55 -1477.474926 0.189829 BFGS: 387 09:41:55 -1477.477608 0.188961 BFGS: 388 09:41:55 -1477.480275 0.188059 BFGS: 389 09:41:56 -1477.482928 0.187121 BFGS: 390 09:41:56 -1477.485566 0.186148 BFGS: 391 09:41:56 -1477.488189 0.185138 BFGS: 392 09:41:56 -1477.490798 0.184091 BFGS: 393 09:41:57 -1477.493393 0.183005 BFGS: 394 09:41:57 -1477.495973 0.181880 BFGS: 395 09:41:57 -1477.498539 0.180714 BFGS: 396 09:41:57 -1477.501090 0.179506 BFGS: 397 09:41:57 -1477.503628 0.178256 BFGS: 398 09:41:58 -1477.506150 0.176961 BFGS: 399 09:41:59 -1477.508658 0.175621 BFGS: 400 09:42:00 -1477.511152 0.174234 BFGS: 401 09:42:00 -1477.513631 0.172799 BFGS: 402 09:42:01 -1477.516096 0.171315 BFGS: 403 09:42:02 -1477.518547 0.169779 BFGS: 404 09:42:02 -1477.520983 0.168191 BFGS: 405 09:42:03 -1477.523404 0.166548 BFGS: 406 09:42:04 -1477.525810 0.164849 BFGS: 407 09:42:05 -1477.528202 0.163092 BFGS: 408 09:42:06 -1477.530580 0.161274 BFGS: 409 09:42:06 -1477.532942 0.159395 BFGS: 410 09:42:07 -1477.535290 0.157450 BFGS: 411 09:42:08 -1477.537622 0.155438 BFGS: 412 09:42:09 -1477.539940 0.153356 BFGS: 413 09:42:10 -1477.542242 0.151202 BFGS: 414 09:42:11 -1477.544529 0.148970 BFGS: 415 09:42:11 -1477.546800 0.146663 BFGS: 416 09:42:12 -1477.549056 0.144267 BFGS: 417 09:42:13 -1477.551295 0.141792 BFGS: 418 09:42:14 -1477.553519 0.139217 BFGS: 419 09:42:15 -1477.555726 0.136557 BFGS: 420 09:42:15 -1477.557917 0.133781 BFGS: 421 09:42:16 -1477.560091 0.130921 BFGS: 422 09:42:17 -1477.562247 0.127915 BFGS: 423 09:42:18 -1477.564386 0.124836 BFGS: 424 09:42:19 -1477.566507 0.121561 BFGS: 425 09:42:20 -1477.568610 0.118246 BFGS: 426 09:42:20 -1477.570694 0.114643 BFGS: 427 09:42:21 -1477.572758 0.111086 BFGS: 428 09:42:22 -1477.574803 0.107049 BFGS: 429 09:42:23 -1477.576826 0.103283 BFGS: 430 09:42:24 -1477.578830 0.098605 BFGS: 431 09:42:25 -1477.580809 0.094773 BFGS: 432 09:42:26 -1477.582772 0.088997 BFGS: 433 09:42:26 -1477.584701 0.085572 BFGS: 434 09:42:27 -1477.586622 0.077575 BFGS: 435 09:42:28 -1477.588492 0.075912 BFGS: 436 09:42:28 -1477.590373 0.063205 BFGS: 437 09:42:29 -1477.592166 0.065421 BFGS: 438 09:42:29 -1477.593995 0.046475 BFGS: 439 09:42:30 -1477.595714 0.049087 BFGS: 440 09:42:31 -1477.597495 0.028900 BFGS: 441 09:42:31 -1477.599243 0.026857 BFGS: 442 09:42:32 -1477.600566 0.021777 BFGS: 443 09:42:33 -1477.601694 0.026479 BFGS: 444 09:42:34 -1477.602482 0.025279 BFGS: 445 09:42:34 -1477.603193 0.024310 BFGS: 446 09:42:35 -1477.603851 0.022473 BFGS: 447 09:42:36 -1477.604457 0.020579 BFGS: 448 09:42:37 -1477.605012 0.018504 BFGS: 449 09:42:38 -1477.605514 0.016422 BFGS: 450 09:42:39 -1477.605964 0.014305 BFGS: 451 09:42:39 -1477.606361 0.012221 BFGS: 452 09:42:40 -1477.606705 0.010152 BFGS: 453 09:42:41 -1477.606995 0.008143 BFGS: 454 09:42:42 -1477.607234 0.006179 BFGS: 455 09:42:43 -1477.607419 0.004305 BFGS: 456 09:42:44 -1477.607553 0.002524 BFGS: 457 09:42:45 -1477.607635 0.001232 BFGS: 458 09:42:46 -1477.607666 0.001086 BFGS: 459 09:42:47 -1477.607666 0.000499 BFGS: 460 09:42:48 -1477.607666 0.000557 BFGS: 461 09:42:49 -1477.607666 0.000227 BFGS: 462 09:42:50 -1477.607666 0.000049 BFGS: 463 09:42:51 -1477.607666 0.000043 BFGS: 464 09:42:51 -1477.607666 0.000021 BFGS: 465 09:42:52 -1477.607666 0.000013 BFGS: 466 09:42:53 -1477.607666 0.000003 BFGS: 467 09:42:54 -1477.607666 0.000002 BFGS: 468 09:42:54 -1477.607666 0.000001 BFGS: 469 09:42:55 -1477.607666 0.000001 BFGS: 470 09:42:56 -1477.607666 0.000001 BFGS: 471 09:42:56 -1477.607666 0.000000 BFGS: 472 09:42:57 -1477.607666 0.000000 BFGS: 473 09:42:58 -1477.607666 0.000000 BFGS: 474 09:42:58 -1477.607666 0.000000 BFGS: 475 09:42:59 -1477.607666 0.000000 Minimization converged after 475 steps. Maximum force component: 7.418025075099117e-09 eV/Angstrom Maximum stress component: 1.954367532546894e-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 = [[1.08082883e-01 8.91917117e-01 1.43764495e-01] [1.08082883e-01 2.16165767e-01 1.43764495e-01] [7.83834233e-01 8.91917117e-01 1.43764495e-01] [8.91917117e-01 1.08082883e-01 8.56235505e-01] [2.16165767e-01 1.08082883e-01 8.56235505e-01] [8.91917117e-01 7.83834233e-01 8.56235505e-01] [7.74749550e-01 2.25250450e-01 4.77097829e-01] [7.74749550e-01 5.49499100e-01 4.77097829e-01] [4.50500900e-01 2.25250450e-01 4.77097829e-01] [5.58583783e-01 4.41416217e-01 1.89568838e-01] [8.82832433e-01 4.41416217e-01 1.89568838e-01] [5.58583783e-01 1.17167567e-01 1.89568838e-01] [4.41416217e-01 5.58583783e-01 8.10431162e-01] [4.41416217e-01 8.82832433e-01 8.10431162e-01] [1.17167567e-01 5.58583783e-01 8.10431162e-01] [2.25250450e-01 7.74749550e-01 5.22902171e-01] [5.49499100e-01 7.74749550e-01 5.22902171e-01] [2.25250450e-01 4.50500900e-01 5.22902171e-01] [1.45190575e-01 8.54809425e-01 8.94655116e-02] [1.45190575e-01 2.90381150e-01 8.94655116e-02] [7.09618850e-01 8.54809425e-01 8.94655116e-02] [8.54809425e-01 1.45190575e-01 9.10534488e-01] [2.90381150e-01 1.45190575e-01 9.10534488e-01] [8.54809425e-01 7.09618850e-01 9.10534488e-01] [8.11857241e-01 1.88142759e-01 4.22798845e-01] [8.11857241e-01 6.23714483e-01 4.22798845e-01] [3.76285517e-01 1.88142759e-01 4.22798845e-01] [5.21476092e-01 4.78523908e-01 2.43867822e-01] [9.57047816e-01 4.78523908e-01 2.43867822e-01] [5.21476092e-01 4.29521837e-02 2.43867822e-01] [4.78523908e-01 5.21476092e-01 7.56132178e-01] [4.78523908e-01 9.57047816e-01 7.56132178e-01] [4.29521837e-02 5.21476092e-01 7.56132178e-01] [1.88142759e-01 8.11857241e-01 5.77201155e-01] [6.23714483e-01 8.11857241e-01 5.77201155e-01] [1.88142759e-01 3.76285517e-01 5.77201155e-01] [6.94167865e-01 1.24591944e-01 1.54511646e-01] [8.75408056e-01 5.69575921e-01 1.54511646e-01] [4.30424079e-01 3.05832135e-01 1.54511646e-01] [1.24591944e-01 6.94167865e-01 8.45488354e-01] [5.69575921e-01 8.75408056e-01 8.45488354e-01] [3.05832135e-01 4.30424079e-01 8.45488354e-01] [3.60834532e-01 4.57925277e-01 4.87844979e-01] [5.42074723e-01 9.02909254e-01 4.87844979e-01] [9.70907456e-02 6.39165468e-01 4.87844979e-01] [7.91258611e-01 2.75011986e-02 1.78821688e-01] [2.36242588e-01 2.08741389e-01 1.78821688e-01] [9.72498801e-01 7.63757412e-01 1.78821688e-01] [2.75011986e-02 7.91258611e-01 8.21178312e-01] [2.08741389e-01 2.36242588e-01 8.21178312e-01] [7.63757412e-01 9.72498801e-01 8.21178312e-01] [4.57925277e-01 3.60834532e-01 5.12155021e-01] [9.02909254e-01 5.42074723e-01 5.12155021e-01] [6.39165468e-01 9.70907456e-02 5.12155021e-01] [3.05832135e-01 8.75408056e-01 8.45488354e-01] [1.24591944e-01 4.30424079e-01 8.45488354e-01] [5.69575921e-01 6.94167865e-01 8.45488354e-01] [8.75408056e-01 3.05832135e-01 1.54511646e-01] [4.30424079e-01 1.24591944e-01 1.54511646e-01] [6.94167865e-01 5.69575921e-01 1.54511646e-01] [9.72498801e-01 2.08741389e-01 1.78821688e-01] [7.91258611e-01 7.63757412e-01 1.78821688e-01] [2.36242588e-01 2.75011986e-02 1.78821688e-01] [5.42074723e-01 6.39165468e-01 4.87844979e-01] [9.70907456e-02 4.57925277e-01 4.87844979e-01] [3.60834532e-01 9.02909254e-01 4.87844979e-01] [6.39165468e-01 5.42074723e-01 5.12155021e-01] [4.57925277e-01 9.70907456e-02 5.12155021e-01] [9.02909254e-01 3.60834532e-01 5.12155021e-01] [2.08741389e-01 9.72498801e-01 8.21178312e-01] [7.63757412e-01 7.91258611e-01 8.21178312e-01] [2.75011986e-02 2.36242588e-01 8.21178312e-01] [6.06098799e-01 5.92171803e-02 9.88734460e-02] [9.40782820e-01 5.46881619e-01 9.88734460e-02] [4.53118381e-01 3.93901201e-01 9.88734460e-02] [5.92171803e-02 6.06098799e-01 9.01126554e-01] [5.46881619e-01 9.40782820e-01 9.01126554e-01] [3.93901201e-01 4.53118381e-01 9.01126554e-01] [2.72765466e-01 3.92550514e-01 4.32206779e-01] [6.07449486e-01 8.80214953e-01 4.32206779e-01] [1.19785047e-01 7.27234534e-01 4.32206779e-01] [7.25883847e-01 9.39432133e-01 2.34459887e-01] [2.13548286e-01 2.74116153e-01 2.34459887e-01] [6.05678672e-02 7.86451714e-01 2.34459887e-01] [9.39432133e-01 7.25883847e-01 7.65540113e-01] [2.74116153e-01 2.13548286e-01 7.65540113e-01] [7.86451714e-01 6.05678672e-02 7.65540113e-01] [3.92550514e-01 2.72765466e-01 5.67793221e-01] [8.80214953e-01 6.07449486e-01 5.67793221e-01] [7.27234534e-01 1.19785047e-01 5.67793221e-01] [3.93901201e-01 9.40782820e-01 9.01126554e-01] [5.92171803e-02 4.53118381e-01 9.01126554e-01] [5.46881619e-01 6.06098799e-01 9.01126554e-01] [9.40782820e-01 3.93901201e-01 9.88734460e-02] [4.53118381e-01 5.92171803e-02 9.88734460e-02] [6.06098799e-01 5.46881619e-01 9.88734460e-02] [6.05678672e-02 2.74116153e-01 2.34459887e-01] [7.25883847e-01 7.86451714e-01 2.34459887e-01] [2.13548286e-01 9.39432133e-01 2.34459887e-01] [6.07449486e-01 7.27234534e-01 4.32206779e-01] [1.19785047e-01 3.92550514e-01 4.32206779e-01] [2.72765466e-01 8.80214953e-01 4.32206779e-01] [7.27234534e-01 6.07449486e-01 5.67793221e-01] [3.92550514e-01 1.19785047e-01 5.67793221e-01] [8.80214953e-01 2.72765466e-01 5.67793221e-01] [2.74116153e-01 6.05678672e-02 7.65540113e-01] [7.86451714e-01 7.25883847e-01 7.65540113e-01] [9.39432133e-01 2.13548286e-01 7.65540113e-01] [6.24393919e-01 6.85440571e-01 6.68072388e-02] [3.14559429e-01 9.38953348e-01 6.68072388e-02] [6.10466516e-02 3.75606081e-01 6.68072388e-02] [6.85440571e-01 6.24393919e-01 9.33192761e-01] [9.38953348e-01 3.14559429e-01 9.33192761e-01] [3.75606081e-01 6.10466516e-02 9.33192761e-01] [2.91060586e-01 1.87739039e-02 4.00140572e-01] [9.81226096e-01 2.72286682e-01 4.00140572e-01] [7.27713318e-01 7.08939414e-01 4.00140572e-01] [3.52107237e-01 9.57727252e-01 2.66526094e-01] [6.05620015e-01 6.47892763e-01 2.66526094e-01] [4.22727478e-02 3.94379985e-01 2.66526094e-01] [9.57727252e-01 3.52107237e-01 7.33473906e-01] [6.47892763e-01 6.05620015e-01 7.33473906e-01] [3.94379985e-01 4.22727478e-02 7.33473906e-01] [1.87739039e-02 2.91060586e-01 5.99859428e-01] [2.72286682e-01 9.81226096e-01 5.99859428e-01] [7.08939414e-01 7.27713318e-01 5.99859428e-01] [3.75606081e-01 3.14559429e-01 9.33192761e-01] [6.85440571e-01 6.10466516e-02 9.33192761e-01] [9.38953348e-01 6.24393919e-01 9.33192761e-01] [3.14559429e-01 3.75606081e-01 6.68072388e-02] [6.10466516e-02 6.85440571e-01 6.68072388e-02] [6.24393919e-01 9.38953348e-01 6.68072388e-02] [4.22727478e-02 6.47892763e-01 2.66526094e-01] [3.52107237e-01 3.94379985e-01 2.66526094e-01] [6.05620015e-01 9.57727252e-01 2.66526094e-01] [9.81226096e-01 7.08939414e-01 4.00140572e-01] [7.27713318e-01 1.87739039e-02 4.00140572e-01] [2.91060586e-01 2.72286682e-01 4.00140572e-01] [7.08939414e-01 9.81226096e-01 5.99859428e-01] [1.87739039e-02 7.27713318e-01 5.99859428e-01] [2.72286682e-01 2.91060586e-01 5.99859428e-01] [6.47892763e-01 4.22727478e-02 7.33473906e-01] [3.94379985e-01 3.52107237e-01 7.33473906e-01] [9.57727252e-01 6.05620015e-01 7.33473906e-01] [4.88706264e-01 8.22328138e-01 3.10598223e-02] [1.77671862e-01 6.66378125e-01 3.10598223e-02] [3.33621875e-01 5.11293736e-01 3.10598223e-02] [8.22328138e-01 4.88706264e-01 9.68940178e-01] [6.66378125e-01 1.77671862e-01 9.68940178e-01] [5.11293736e-01 3.33621875e-01 9.68940178e-01] [1.55372930e-01 1.55661472e-01 3.64393156e-01] [8.44338528e-01 9.99711459e-01 3.64393156e-01] [2.88541208e-04 8.44627070e-01 3.64393156e-01] [4.88994805e-01 8.22039597e-01 3.02273511e-01] [3.33044792e-01 5.11005195e-01 3.02273511e-01] [1.77960403e-01 6.66955208e-01 3.02273511e-01] [8.22039597e-01 4.88994805e-01 6.97726489e-01] [5.11005195e-01 3.33044792e-01 6.97726489e-01] [6.66955208e-01 1.77960403e-01 6.97726489e-01] [1.55661472e-01 1.55372930e-01 6.35606844e-01] [9.99711459e-01 8.44338528e-01 6.35606844e-01] [8.44627070e-01 2.88541208e-04 6.35606844e-01] [5.11293736e-01 1.77671862e-01 9.68940178e-01] [8.22328138e-01 3.33621875e-01 9.68940178e-01] [6.66378125e-01 4.88706264e-01 9.68940178e-01] [1.77671862e-01 5.11293736e-01 3.10598223e-02] [3.33621875e-01 8.22328138e-01 3.10598223e-02] [4.88706264e-01 6.66378125e-01 3.10598223e-02] [1.77960403e-01 5.11005195e-01 3.02273511e-01] [4.88994805e-01 6.66955208e-01 3.02273511e-01] [3.33044792e-01 8.22039597e-01 3.02273511e-01] [8.44338528e-01 8.44627070e-01 3.64393156e-01] [2.88541208e-04 1.55661472e-01 3.64393156e-01] [1.55372930e-01 9.99711459e-01 3.64393156e-01] [8.44627070e-01 8.44338528e-01 6.35606844e-01] [1.55661472e-01 2.88541208e-04 6.35606844e-01] [9.99711459e-01 1.55372930e-01 6.35606844e-01] [5.11005195e-01 1.77960403e-01 6.97726489e-01] [6.66955208e-01 4.88994805e-01 6.97726489e-01] [8.22039597e-01 3.33044792e-01 6.97726489e-01]] cellpar = Cell([[9.334313824428385, -1.1361604956857496e-17, -4.6782104576056534e-33], [-4.6671569122141925, 8.083752898851252, -9.358619988417652e-33], [-1.250223227643575e-32, -3.596070274456768e-32, 23.563905167817662]]) forces = [[-1.28502754e-09 7.41910997e-10 -3.04401501e-09] [ 1.20018865e-25 -1.48382199e-09 -3.04401501e-09] [ 1.28502754e-09 7.41910997e-10 -3.04401501e-09] [ 1.28502754e-09 -7.41910997e-10 3.04401501e-09] [-1.28502754e-09 -7.41910997e-10 3.04401501e-09] [ 2.24665069e-25 1.48382199e-09 3.04401501e-09] [-1.28502754e-09 7.41910997e-10 -3.04401501e-09] [-3.62553850e-25 -1.48382199e-09 -3.04401501e-09] [ 1.28502754e-09 7.41910997e-10 -3.04401501e-09] [ 1.28502754e-09 -7.41910997e-10 3.04401501e-09] [-1.28502754e-09 -7.41910997e-10 3.04401501e-09] [ 2.24665069e-25 1.48382199e-09 3.04401501e-09] [-1.28502754e-09 7.41910997e-10 -3.04401501e-09] [-4.65951426e-25 -1.48382199e-09 -3.04401501e-09] [ 1.28502754e-09 7.41910997e-10 -3.04401501e-09] [ 1.28502754e-09 -7.41910997e-10 3.04401501e-09] [-1.28502754e-09 -7.41910997e-10 3.04401501e-09] [ 3.62553850e-25 1.48382199e-09 3.04401501e-09] [ 2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-4.28284492e-25 2.47895711e-09 4.70404108e-09] [-2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-2.14683983e-09 1.23947856e-09 -4.70404108e-09] [ 2.14683983e-09 1.23947856e-09 -4.70404108e-09] [ 7.04062053e-25 -2.47895711e-09 -4.70404108e-09] [ 2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-4.28284492e-25 2.47895711e-09 4.70404108e-09] [-2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-2.14683983e-09 1.23947856e-09 -4.70404108e-09] [ 2.14683983e-09 1.23947856e-09 -4.70404108e-09] [-2.26592171e-25 -2.47895711e-09 -4.70404108e-09] [ 2.14683983e-09 -1.23947856e-09 4.70404108e-09] [ 2.26592171e-25 2.47895711e-09 4.70404108e-09] [-2.14683983e-09 -1.23947856e-09 4.70404108e-09] [-2.14683983e-09 1.23947856e-09 -4.70404108e-09] [ 2.14683983e-09 1.23947856e-09 -4.70404108e-09] [-1.97970182e-26 -2.47895711e-09 -4.70404108e-09] [ 8.90315974e-10 1.39007601e-09 7.11272695e-09] [-1.64899913e-09 7.59982454e-11 7.11272695e-09] [ 7.58683152e-10 -1.46607426e-09 7.11272695e-09] [ 7.58683152e-10 1.46607426e-09 -7.11272695e-09] [ 8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [-1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [ 8.90315974e-10 1.39007601e-09 7.11272695e-09] [-1.64899913e-09 7.59982454e-11 7.11272695e-09] [ 7.58683152e-10 -1.46607426e-09 7.11272695e-09] [ 7.58683152e-10 1.46607426e-09 -7.11272695e-09] [ 8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [-1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [ 8.90315974e-10 1.39007601e-09 7.11272695e-09] [-1.64899913e-09 7.59982454e-11 7.11272695e-09] [ 7.58683152e-10 -1.46607426e-09 7.11272695e-09] [ 7.58683152e-10 1.46607426e-09 -7.11272695e-09] [ 8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [-1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [-8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [ 1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [-7.58683152e-10 1.46607426e-09 -7.11272695e-09] [-7.58683152e-10 -1.46607426e-09 7.11272695e-09] [-8.90315974e-10 1.39007601e-09 7.11272695e-09] [ 1.64899913e-09 7.59982454e-11 7.11272695e-09] [-8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [ 1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [-7.58683152e-10 1.46607426e-09 -7.11272695e-09] [-7.58683152e-10 -1.46607426e-09 7.11272695e-09] [-8.90315974e-10 1.39007601e-09 7.11272695e-09] [ 1.64899913e-09 7.59982454e-11 7.11272695e-09] [-8.90315974e-10 -1.39007601e-09 -7.11272695e-09] [ 1.64899913e-09 -7.59982454e-11 -7.11272695e-09] [-7.58683152e-10 1.46607426e-09 -7.11272695e-09] [-7.58683152e-10 -1.46607426e-09 7.11272695e-09] [-8.90315974e-10 1.39007601e-09 7.11272695e-09] [ 1.64899913e-09 7.59982454e-11 7.11272695e-09] [ 3.69422874e-09 2.54573438e-09 3.41598462e-10] [-4.05178502e-09 1.92642875e-09 3.41598462e-10] [ 3.57556276e-10 -4.47216313e-09 3.41598462e-10] [ 3.57556276e-10 4.47216313e-09 -3.41598462e-10] [ 3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [-4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [ 3.69422874e-09 2.54573438e-09 3.41598462e-10] [-4.05178502e-09 1.92642875e-09 3.41598462e-10] [ 3.57556276e-10 -4.47216313e-09 3.41598462e-10] [ 3.57556276e-10 4.47216313e-09 -3.41598462e-10] [ 3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [-4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [ 3.69422874e-09 2.54573438e-09 3.41598462e-10] [-4.05178502e-09 1.92642875e-09 3.41598462e-10] [ 3.57556276e-10 -4.47216313e-09 3.41598462e-10] [ 3.57556276e-10 4.47216313e-09 -3.41598462e-10] [ 3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [-4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [-3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [ 4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [-3.57556276e-10 4.47216313e-09 -3.41598462e-10] [-3.57556276e-10 -4.47216313e-09 3.41598462e-10] [-3.69422874e-09 2.54573438e-09 3.41598462e-10] [ 4.05178502e-09 1.92642875e-09 3.41598462e-10] [-3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [ 4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [-3.57556276e-10 4.47216313e-09 -3.41598462e-10] [-3.57556276e-10 -4.47216313e-09 3.41598462e-10] [-3.69422874e-09 2.54573438e-09 3.41598462e-10] [ 4.05178502e-09 1.92642875e-09 3.41598462e-10] [-3.69422874e-09 -2.54573438e-09 -3.41598462e-10] [ 4.05178502e-09 -1.92642875e-09 -3.41598462e-10] [-3.57556276e-10 4.47216313e-09 -3.41598462e-10] [-3.57556276e-10 -4.47216313e-09 3.41598462e-10] [-3.69422874e-09 2.54573438e-09 3.41598462e-10] [ 4.05178502e-09 1.92642875e-09 3.41598462e-10] [ 2.73006309e-09 6.98939489e-09 2.03834837e-10] [-7.41802508e-09 -1.13039345e-09 2.03834837e-10] [ 4.68796199e-09 -5.85900143e-09 2.03834837e-10] [ 4.68796199e-09 5.85900143e-09 -2.03834837e-10] [ 2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [-7.41802508e-09 1.13039345e-09 -2.03834837e-10] [ 2.73006309e-09 6.98939489e-09 2.03834837e-10] [-7.41802508e-09 -1.13039345e-09 2.03834837e-10] [ 4.68796199e-09 -5.85900143e-09 2.03834837e-10] [ 4.68796199e-09 5.85900143e-09 -2.03834837e-10] [ 2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [-7.41802508e-09 1.13039345e-09 -2.03834837e-10] [ 2.73006309e-09 6.98939489e-09 2.03834837e-10] [-7.41802508e-09 -1.13039345e-09 2.03834837e-10] [ 4.68796199e-09 -5.85900143e-09 2.03834837e-10] [ 4.68796199e-09 5.85900143e-09 -2.03834837e-10] [ 2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [-7.41802508e-09 1.13039345e-09 -2.03834837e-10] [-2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [ 7.41802508e-09 1.13039345e-09 -2.03834837e-10] [-4.68796199e-09 5.85900143e-09 -2.03834837e-10] [-4.68796199e-09 -5.85900143e-09 2.03834837e-10] [-2.73006309e-09 6.98939489e-09 2.03834837e-10] [ 7.41802508e-09 -1.13039345e-09 2.03834837e-10] [-2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [ 7.41802508e-09 1.13039345e-09 -2.03834837e-10] [-4.68796199e-09 5.85900143e-09 -2.03834837e-10] [-4.68796199e-09 -5.85900143e-09 2.03834837e-10] [-2.73006309e-09 6.98939489e-09 2.03834837e-10] [ 7.41802508e-09 -1.13039345e-09 2.03834837e-10] [-2.73006309e-09 -6.98939489e-09 -2.03834837e-10] [ 7.41802508e-09 1.13039345e-09 -2.03834837e-10] [-4.68796199e-09 5.85900143e-09 -2.03834837e-10] [-4.68796199e-09 -5.85900143e-09 2.03834837e-10] [-2.73006309e-09 6.98939489e-09 2.03834837e-10] [ 7.41802508e-09 -1.13039345e-09 2.03834837e-10] [-6.16036440e-10 1.12611240e-09 -2.75305977e-09] [-6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 1.28326017e-09 2.95529938e-11 2.75305977e-09] [-6.16036440e-10 -1.12611240e-09 2.75305977e-09] [-6.67223726e-10 1.09655941e-09 2.75305977e-09] [-6.16036440e-10 1.12611240e-09 -2.75305977e-09] [-6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 1.28326017e-09 2.95529938e-11 2.75305977e-09] [-6.16036440e-10 -1.12611240e-09 2.75305977e-09] [-6.67223726e-10 1.09655941e-09 2.75305977e-09] [-6.16036440e-10 1.12611240e-09 -2.75305977e-09] [-6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 1.28326017e-09 2.95529938e-11 2.75305977e-09] [-6.16036440e-10 -1.12611240e-09 2.75305977e-09] [-6.67223726e-10 1.09655941e-09 2.75305977e-09] [ 6.16036440e-10 -1.12611240e-09 2.75305977e-09] [ 6.67223726e-10 1.09655941e-09 2.75305977e-09] [-1.28326017e-09 2.95529938e-11 2.75305977e-09] [-1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 6.16036440e-10 1.12611240e-09 -2.75305977e-09] [ 6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 6.16036440e-10 -1.12611240e-09 2.75305977e-09] [ 6.67223726e-10 1.09655941e-09 2.75305977e-09] [-1.28326017e-09 2.95529938e-11 2.75305977e-09] [-1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 6.16036440e-10 1.12611240e-09 -2.75305977e-09] [ 6.67223726e-10 -1.09655941e-09 -2.75305977e-09] [ 6.16036440e-10 -1.12611240e-09 2.75305977e-09] [ 6.67223726e-10 1.09655941e-09 2.75305977e-09] [-1.28326017e-09 2.95529938e-11 2.75305977e-09] [-1.28326017e-09 -2.95529938e-11 -2.75305977e-09] [ 6.16036440e-10 1.12611240e-09 -2.75305977e-09] [ 6.67223726e-10 -1.09655941e-09 -2.75305977e-09]] stress = [-1.95436753e-10 -1.95436753e-10 -3.65707721e-11 -2.38149092e-42 -8.25343091e-43 2.55992538e-26] energy per atom = -8.100695441836871 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0