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 16:12:33 -1417.248590 9.489812 BFGS: 1 16:12:34 -1446.930888 11.548861 BFGS: 2 16:12:34 -1458.317559 6.858488 BFGS: 3 16:12:35 -1462.110790 5.925706 BFGS: 4 16:12:36 -1465.227909 6.695793 BFGS: 5 16:12:38 -1471.896222 4.957599 BFGS: 6 16:12:40 -1454.633212 10.213712 BFGS: 7 16:12:42 -1469.612942 4.337409 BFGS: 8 16:12:44 -1454.744098 13.479999 BFGS: 9 16:12:45 -1472.173973 5.305305 BFGS: 10 16:12:48 -1463.845690 11.207398 BFGS: 11 16:12:51 -1470.703583 7.706697 BFGS: 12 16:12:55 -1464.175656 7.604160 BFGS: 13 16:12:57 -1474.413874 2.271768 BFGS: 14 16:12:59 -1473.903879 3.620930 BFGS: 15 16:13:00 -1474.844042 2.559325 BFGS: 16 16:13:02 -1474.116358 4.048970 BFGS: 17 16:13:03 -1475.134970 0.680548 BFGS: 18 16:13:04 -1475.182067 0.909486 BFGS: 19 16:13:05 -1475.262691 0.908995 BFGS: 20 16:13:07 -1475.120192 3.188938 BFGS: 21 16:13:08 -1475.396477 0.744228 BFGS: 22 16:13:08 -1475.423802 0.606594 BFGS: 23 16:13:09 -1475.468197 0.328330 BFGS: 24 16:13:10 -1475.486779 0.223612 BFGS: 25 16:13:12 -1475.500201 0.259262 BFGS: 26 16:13:13 -1475.519882 0.342359 BFGS: 27 16:13:15 -1475.533928 0.278427 BFGS: 28 16:13:17 -1475.542401 0.274879 BFGS: 29 16:13:18 -1475.554434 0.246197 BFGS: 30 16:13:19 -1475.574400 0.221908 BFGS: 31 16:13:20 -1475.593713 0.215667 BFGS: 32 16:13:21 -1475.614046 0.215501 BFGS: 33 16:13:22 -1475.635330 0.216982 BFGS: 34 16:13:24 -1475.657338 0.216427 BFGS: 35 16:13:25 -1475.679876 0.215451 BFGS: 36 16:13:26 -1475.702746 0.212667 BFGS: 37 16:13:27 -1475.725797 0.209308 BFGS: 38 16:13:28 -1475.748874 0.204751 BFGS: 39 16:13:29 -1475.771848 0.199683 BFGS: 40 16:13:30 -1475.794591 0.193818 BFGS: 41 16:13:31 -1475.816997 0.187537 BFGS: 42 16:13:32 -1475.838962 0.180716 BFGS: 43 16:13:33 -1475.860401 0.176605 BFGS: 44 16:13:34 -1475.881235 0.171815 BFGS: 45 16:13:35 -1475.901397 0.166381 BFGS: 46 16:13:36 -1475.920831 0.160360 BFGS: 47 16:13:37 -1475.939487 0.153875 BFGS: 48 16:13:38 -1475.957167 0.147171 BFGS: 49 16:13:38 -1475.973849 0.138453 BFGS: 50 16:13:39 -1475.989750 0.130852 BFGS: 51 16:13:40 -1476.004691 0.122450 BFGS: 52 16:13:41 -1476.018463 0.114648 BFGS: 53 16:13:42 -1476.031738 0.106257 BFGS: 54 16:13:43 -1476.043757 0.096831 BFGS: 55 16:13:44 -1476.054653 0.096971 BFGS: 56 16:13:45 -1476.064469 0.097554 BFGS: 57 16:13:45 -1476.073235 0.097896 BFGS: 58 16:13:46 -1476.080961 0.098334 BFGS: 59 16:13:46 -1476.087655 0.098710 BFGS: 60 16:13:47 -1476.093320 0.099136 BFGS: 61 16:13:48 -1476.097959 0.099501 BFGS: 62 16:13:48 -1476.101578 0.099889 BFGS: 63 16:13:49 -1476.104190 0.100160 BFGS: 64 16:13:49 -1476.105823 0.100393 BFGS: 65 16:13:50 -1476.106567 0.100202 BFGS: 66 16:13:51 -1476.106835 0.099901 BFGS: 67 16:13:51 -1476.108933 0.099136 BFGS: 68 16:13:52 -1476.111508 0.100826 BFGS: 69 16:13:53 -1476.114714 0.101903 BFGS: 70 16:13:53 -1476.118338 0.105382 BFGS: 71 16:13:54 -1476.121991 0.107650 BFGS: 72 16:13:54 -1476.125590 0.111825 BFGS: 73 16:13:55 -1476.129222 0.114245 BFGS: 74 16:13:55 -1476.132983 0.116727 BFGS: 75 16:13:56 -1476.136873 0.118343 BFGS: 76 16:13:57 -1476.140886 0.119735 BFGS: 77 16:13:58 -1476.145004 0.120776 BFGS: 78 16:13:58 -1476.149212 0.121652 BFGS: 79 16:13:59 -1476.153497 0.122356 BFGS: 80 16:14:00 -1476.157848 0.122952 BFGS: 81 16:14:01 -1476.162257 0.123448 BFGS: 82 16:14:01 -1476.166715 0.123869 BFGS: 83 16:14:03 -1476.171218 0.124225 BFGS: 84 16:14:03 -1476.175759 0.124528 BFGS: 85 16:14:04 -1476.180335 0.124784 BFGS: 86 16:14:05 -1476.184942 0.124999 BFGS: 87 16:14:06 -1476.189576 0.125178 BFGS: 88 16:14:06 -1476.194236 0.125326 BFGS: 89 16:14:07 -1476.198918 0.125444 BFGS: 90 16:14:07 -1476.203622 0.125536 BFGS: 91 16:14:08 -1476.208344 0.125604 BFGS: 92 16:14:08 -1476.213083 0.125650 BFGS: 93 16:14:09 -1476.217838 0.125675 BFGS: 94 16:14:09 -1476.222608 0.125680 BFGS: 95 16:14:10 -1476.227391 0.125666 BFGS: 96 16:14:11 -1476.232187 0.125634 BFGS: 97 16:14:11 -1476.236994 0.125585 BFGS: 98 16:14:12 -1476.241812 0.125520 BFGS: 99 16:14:13 -1476.246640 0.125439 BFGS: 100 16:14:13 -1476.251476 0.125343 BFGS: 101 16:14:14 -1476.256322 0.125232 BFGS: 102 16:14:15 -1476.261175 0.125106 BFGS: 103 16:14:15 -1476.266036 0.124966 BFGS: 104 16:14:16 -1476.270903 0.124813 BFGS: 105 16:14:16 -1476.275777 0.124646 BFGS: 106 16:14:17 -1476.280657 0.124466 BFGS: 107 16:14:17 -1476.285543 0.124273 BFGS: 108 16:14:18 -1476.290433 0.124068 BFGS: 109 16:14:19 -1476.295329 0.123851 BFGS: 110 16:14:19 -1476.300229 0.123622 BFGS: 111 16:14:20 -1476.305134 0.123382 BFGS: 112 16:14:20 -1476.310043 0.123131 BFGS: 113 16:14:21 -1476.314955 0.122870 BFGS: 114 16:14:21 -1476.319871 0.122598 BFGS: 115 16:14:22 -1476.324790 0.122317 BFGS: 116 16:14:22 -1476.329713 0.122026 BFGS: 117 16:14:23 -1476.334639 0.121726 BFGS: 118 16:14:24 -1476.339567 0.121417 BFGS: 119 16:14:24 -1476.344498 0.121099 BFGS: 120 16:14:25 -1476.349432 0.120774 BFGS: 121 16:14:25 -1476.354368 0.120440 BFGS: 122 16:14:26 -1476.359306 0.120099 BFGS: 123 16:14:26 -1476.364246 0.119750 BFGS: 124 16:14:27 -1476.369188 0.119394 BFGS: 125 16:14:27 -1476.374133 0.119030 BFGS: 126 16:14:28 -1476.379078 0.118660 BFGS: 127 16:14:29 -1476.384026 0.118284 BFGS: 128 16:14:29 -1476.388975 0.117900 BFGS: 129 16:14:30 -1476.393926 0.117511 BFGS: 130 16:14:30 -1476.398877 0.117115 BFGS: 131 16:14:31 -1476.403830 0.116713 BFGS: 132 16:14:32 -1476.408784 0.116305 BFGS: 133 16:14:32 -1476.413740 0.115891 BFGS: 134 16:14:33 -1476.418696 0.115472 BFGS: 135 16:14:34 -1476.423652 0.115047 BFGS: 136 16:14:34 -1476.428610 0.114617 BFGS: 137 16:14:35 -1476.433568 0.114181 BFGS: 138 16:14:35 -1476.438527 0.113739 BFGS: 139 16:14:35 -1476.443487 0.113293 BFGS: 140 16:14:36 -1476.448446 0.112841 BFGS: 141 16:14:36 -1476.453406 0.112384 BFGS: 142 16:14:37 -1476.458367 0.111922 BFGS: 143 16:14:37 -1476.463327 0.111455 BFGS: 144 16:14:38 -1476.468288 0.110983 BFGS: 145 16:14:38 -1476.473248 0.110506 BFGS: 146 16:14:38 -1476.478209 0.110025 BFGS: 147 16:14:38 -1476.483169 0.109538 BFGS: 148 16:14:39 -1476.488129 0.109047 BFGS: 149 16:14:39 -1476.493088 0.108550 BFGS: 150 16:14:39 -1476.498047 0.108050 BFGS: 151 16:14:40 -1476.503006 0.107544 BFGS: 152 16:14:41 -1476.507964 0.107034 BFGS: 153 16:14:41 -1476.512921 0.106519 BFGS: 154 16:14:42 -1476.517878 0.106000 BFGS: 155 16:14:42 -1476.522834 0.105476 BFGS: 156 16:14:43 -1476.527789 0.104947 BFGS: 157 16:14:44 -1476.532742 0.104414 BFGS: 158 16:14:44 -1476.537695 0.103877 BFGS: 159 16:14:45 -1476.542647 0.103335 BFGS: 160 16:14:45 -1476.547597 0.102789 BFGS: 161 16:14:46 -1476.552546 0.102238 BFGS: 162 16:14:46 -1476.557494 0.101682 BFGS: 163 16:14:47 -1476.562440 0.101123 BFGS: 164 16:14:47 -1476.567385 0.100558 BFGS: 165 16:14:48 -1476.572328 0.100610 BFGS: 166 16:14:48 -1476.577269 0.101247 BFGS: 167 16:14:49 -1476.582209 0.101885 BFGS: 168 16:14:49 -1476.587147 0.102523 BFGS: 169 16:14:50 -1476.592082 0.103163 BFGS: 170 16:14:50 -1476.597016 0.103804 BFGS: 171 16:14:51 -1476.601948 0.104446 BFGS: 172 16:14:51 -1476.606877 0.105088 BFGS: 173 16:14:52 -1476.611804 0.105732 BFGS: 174 16:14:52 -1476.616729 0.106376 BFGS: 175 16:14:53 -1476.621651 0.107021 BFGS: 176 16:14:53 -1476.626571 0.107667 BFGS: 177 16:14:54 -1476.631488 0.108313 BFGS: 178 16:14:54 -1476.636402 0.108961 BFGS: 179 16:14:55 -1476.641314 0.109609 BFGS: 180 16:14:55 -1476.646223 0.110258 BFGS: 181 16:14:55 -1476.651129 0.110908 BFGS: 182 16:14:56 -1476.656031 0.111558 BFGS: 183 16:14:56 -1476.660931 0.112209 BFGS: 184 16:14:57 -1476.665828 0.112861 BFGS: 185 16:14:57 -1476.670721 0.113513 BFGS: 186 16:14:57 -1476.675611 0.114166 BFGS: 187 16:14:58 -1476.680497 0.114819 BFGS: 188 16:14:59 -1476.685380 0.115473 BFGS: 189 16:14:59 -1476.690260 0.116128 BFGS: 190 16:15:00 -1476.695135 0.116783 BFGS: 191 16:15:00 -1476.700007 0.117438 BFGS: 192 16:15:01 -1476.704875 0.118094 BFGS: 193 16:15:01 -1476.709740 0.118751 BFGS: 194 16:15:02 -1476.714600 0.119408 BFGS: 195 16:15:02 -1476.719456 0.120065 BFGS: 196 16:15:03 -1476.724307 0.120722 BFGS: 197 16:15:03 -1476.729155 0.121380 BFGS: 198 16:15:04 -1476.733998 0.122039 BFGS: 199 16:15:04 -1476.738837 0.122771 BFGS: 200 16:15:04 -1476.743671 0.123509 BFGS: 201 16:15:05 -1476.748500 0.124246 BFGS: 202 16:15:05 -1476.753325 0.124983 BFGS: 203 16:15:06 -1476.758145 0.125719 BFGS: 204 16:15:06 -1476.762960 0.126456 BFGS: 205 16:15:07 -1476.767770 0.127191 BFGS: 206 16:15:08 -1476.772575 0.127927 BFGS: 207 16:15:08 -1476.777375 0.128662 BFGS: 208 16:15:09 -1476.782170 0.129396 BFGS: 209 16:15:09 -1476.786959 0.130131 BFGS: 210 16:15:10 -1476.791743 0.130864 BFGS: 211 16:15:11 -1476.796522 0.131597 BFGS: 212 16:15:11 -1476.801295 0.132330 BFGS: 213 16:15:11 -1476.806062 0.133062 BFGS: 214 16:15:12 -1476.810824 0.133794 BFGS: 215 16:15:12 -1476.815579 0.134524 BFGS: 216 16:15:13 -1476.820329 0.135255 BFGS: 217 16:15:14 -1476.825073 0.135984 BFGS: 218 16:15:14 -1476.829810 0.136713 BFGS: 219 16:15:15 -1476.834542 0.137441 BFGS: 220 16:15:15 -1476.839267 0.138169 BFGS: 221 16:15:16 -1476.843985 0.138895 BFGS: 222 16:15:16 -1476.848698 0.139621 BFGS: 223 16:15:17 -1476.853403 0.140346 BFGS: 224 16:15:17 -1476.858102 0.141070 BFGS: 225 16:15:18 -1476.862795 0.141793 BFGS: 226 16:15:19 -1476.867480 0.142516 BFGS: 227 16:15:19 -1476.872159 0.143237 BFGS: 228 16:15:20 -1476.876831 0.143957 BFGS: 229 16:15:20 -1476.881495 0.144676 BFGS: 230 16:15:21 -1476.886153 0.145394 BFGS: 231 16:15:22 -1476.890803 0.146111 BFGS: 232 16:15:22 -1476.895446 0.146827 BFGS: 233 16:15:23 -1476.900081 0.147542 BFGS: 234 16:15:24 -1476.904709 0.148255 BFGS: 235 16:15:24 -1476.909329 0.148967 BFGS: 236 16:15:25 -1476.913941 0.149678 BFGS: 237 16:15:26 -1476.918546 0.150388 BFGS: 238 16:15:26 -1476.923143 0.151096 BFGS: 239 16:15:27 -1476.927732 0.151802 BFGS: 240 16:15:27 -1476.932313 0.152507 BFGS: 241 16:15:28 -1476.936885 0.153211 BFGS: 242 16:15:28 -1476.941450 0.153913 BFGS: 243 16:15:29 -1476.946006 0.154613 BFGS: 244 16:15:29 -1476.950554 0.155312 BFGS: 245 16:15:29 -1476.955093 0.156009 BFGS: 246 16:15:30 -1476.959623 0.156704 BFGS: 247 16:15:30 -1476.964145 0.157397 BFGS: 248 16:15:31 -1476.968658 0.158089 BFGS: 249 16:15:31 -1476.973163 0.158778 BFGS: 250 16:15:31 -1476.977658 0.159466 BFGS: 251 16:15:32 -1476.982145 0.160151 BFGS: 252 16:15:32 -1476.986622 0.160835 BFGS: 253 16:15:33 -1476.991090 0.161516 BFGS: 254 16:15:34 -1476.995548 0.162195 BFGS: 255 16:15:34 -1476.999998 0.162872 BFGS: 256 16:15:35 -1477.004438 0.163546 BFGS: 257 16:15:35 -1477.008868 0.164219 BFGS: 258 16:15:36 -1477.013289 0.164888 BFGS: 259 16:15:36 -1477.017700 0.165555 BFGS: 260 16:15:37 -1477.022101 0.166220 BFGS: 261 16:15:38 -1477.026492 0.166882 BFGS: 262 16:15:38 -1477.030874 0.167541 BFGS: 263 16:15:39 -1477.035245 0.168198 BFGS: 264 16:15:39 -1477.039606 0.168852 BFGS: 265 16:15:40 -1477.043957 0.169503 BFGS: 266 16:15:40 -1477.048297 0.170150 BFGS: 267 16:15:41 -1477.052627 0.170795 BFGS: 268 16:15:42 -1477.056947 0.171437 BFGS: 269 16:15:42 -1477.061256 0.172076 BFGS: 270 16:15:43 -1477.065554 0.172711 BFGS: 271 16:15:43 -1477.069842 0.173343 BFGS: 272 16:15:44 -1477.074119 0.173972 BFGS: 273 16:15:45 -1477.078385 0.174597 BFGS: 274 16:15:45 -1477.082640 0.175219 BFGS: 275 16:15:46 -1477.086884 0.175837 BFGS: 276 16:15:47 -1477.091116 0.176451 BFGS: 277 16:15:47 -1477.095338 0.177062 BFGS: 278 16:15:48 -1477.099548 0.177668 BFGS: 279 16:15:48 -1477.103747 0.178271 BFGS: 280 16:15:49 -1477.107934 0.178870 BFGS: 281 16:15:50 -1477.112110 0.179464 BFGS: 282 16:15:51 -1477.116274 0.180054 BFGS: 283 16:15:51 -1477.120427 0.180640 BFGS: 284 16:15:52 -1477.124567 0.181222 BFGS: 285 16:15:53 -1477.128696 0.181799 BFGS: 286 16:15:53 -1477.132813 0.182372 BFGS: 287 16:15:54 -1477.136918 0.182940 BFGS: 288 16:15:54 -1477.141011 0.183503 BFGS: 289 16:15:55 -1477.145091 0.184061 BFGS: 290 16:15:55 -1477.149160 0.184614 BFGS: 291 16:15:56 -1477.153216 0.185162 BFGS: 292 16:15:57 -1477.157260 0.185705 BFGS: 293 16:15:58 -1477.161291 0.186243 BFGS: 294 16:15:58 -1477.165310 0.186775 BFGS: 295 16:15:59 -1477.169316 0.187302 BFGS: 296 16:15:59 -1477.173309 0.187823 BFGS: 297 16:16:00 -1477.177290 0.188338 BFGS: 298 16:16:00 -1477.181258 0.188848 BFGS: 299 16:16:01 -1477.185213 0.189352 BFGS: 300 16:16:02 -1477.189155 0.189849 BFGS: 301 16:16:02 -1477.193084 0.190340 BFGS: 302 16:16:03 -1477.197001 0.190825 BFGS: 303 16:16:03 -1477.200904 0.191304 BFGS: 304 16:16:04 -1477.204793 0.191776 BFGS: 305 16:16:05 -1477.208670 0.192241 BFGS: 306 16:16:05 -1477.212533 0.192700 BFGS: 307 16:16:06 -1477.216383 0.193151 BFGS: 308 16:16:06 -1477.220219 0.193596 BFGS: 309 16:16:07 -1477.224042 0.194033 BFGS: 310 16:16:08 -1477.227851 0.194463 BFGS: 311 16:16:09 -1477.231647 0.194885 BFGS: 312 16:16:09 -1477.235429 0.195300 BFGS: 313 16:16:10 -1477.239197 0.195707 BFGS: 314 16:16:11 -1477.242952 0.196106 BFGS: 315 16:16:11 -1477.246692 0.196496 BFGS: 316 16:16:12 -1477.250419 0.196879 BFGS: 317 16:16:12 -1477.254132 0.197253 BFGS: 318 16:16:13 -1477.257830 0.197619 BFGS: 319 16:16:14 -1477.261515 0.197976 BFGS: 320 16:16:14 -1477.265186 0.198324 BFGS: 321 16:16:15 -1477.268842 0.198662 BFGS: 322 16:16:15 -1477.272485 0.198992 BFGS: 323 16:16:16 -1477.276113 0.199312 BFGS: 324 16:16:16 -1477.279726 0.199623 BFGS: 325 16:16:17 -1477.283326 0.199924 BFGS: 326 16:16:17 -1477.286911 0.200215 BFGS: 327 16:16:18 -1477.290482 0.200496 BFGS: 328 16:16:18 -1477.294038 0.200767 BFGS: 329 16:16:18 -1477.297580 0.201027 BFGS: 330 16:16:19 -1477.301107 0.201276 BFGS: 331 16:16:19 -1477.304620 0.201515 BFGS: 332 16:16:20 -1477.308118 0.201742 BFGS: 333 16:16:20 -1477.311601 0.201958 BFGS: 334 16:16:21 -1477.315070 0.202163 BFGS: 335 16:16:21 -1477.318524 0.202355 BFGS: 336 16:16:22 -1477.321964 0.202536 BFGS: 337 16:16:22 -1477.325388 0.202705 BFGS: 338 16:16:23 -1477.328798 0.202861 BFGS: 339 16:16:23 -1477.332193 0.203005 BFGS: 340 16:16:24 -1477.335574 0.203136 BFGS: 341 16:16:24 -1477.338939 0.203253 BFGS: 342 16:16:25 -1477.342290 0.203358 BFGS: 343 16:16:26 -1477.345625 0.203448 BFGS: 344 16:16:26 -1477.348946 0.203525 BFGS: 345 16:16:27 -1477.352252 0.203588 BFGS: 346 16:16:27 -1477.355543 0.203636 BFGS: 347 16:16:28 -1477.358819 0.203670 BFGS: 348 16:16:28 -1477.362080 0.203689 BFGS: 349 16:16:29 -1477.365326 0.203692 BFGS: 350 16:16:29 -1477.368557 0.203680 BFGS: 351 16:16:29 -1477.371773 0.203652 BFGS: 352 16:16:30 -1477.374975 0.203609 BFGS: 353 16:16:30 -1477.378161 0.203548 BFGS: 354 16:16:30 -1477.381332 0.203471 BFGS: 355 16:16:30 -1477.384488 0.203377 BFGS: 356 16:16:30 -1477.387629 0.203266 BFGS: 357 16:16:31 -1477.390755 0.203137 BFGS: 358 16:16:31 -1477.393866 0.202989 BFGS: 359 16:16:31 -1477.396962 0.202824 BFGS: 360 16:16:31 -1477.400043 0.202639 BFGS: 361 16:16:31 -1477.403109 0.202436 BFGS: 362 16:16:31 -1477.406160 0.202213 BFGS: 363 16:16:31 -1477.409197 0.201970 BFGS: 364 16:16:32 -1477.412218 0.201707 BFGS: 365 16:16:32 -1477.415224 0.201423 BFGS: 366 16:16:32 -1477.418215 0.201118 BFGS: 367 16:16:32 -1477.421191 0.200791 BFGS: 368 16:16:32 -1477.424153 0.200443 BFGS: 369 16:16:32 -1477.427099 0.200072 BFGS: 370 16:16:32 -1477.430031 0.199678 BFGS: 371 16:16:33 -1477.432947 0.199261 BFGS: 372 16:16:33 -1477.435849 0.198820 BFGS: 373 16:16:33 -1477.438736 0.198354 BFGS: 374 16:16:33 -1477.441608 0.197864 BFGS: 375 16:16:33 -1477.444466 0.197348 BFGS: 376 16:16:33 -1477.447308 0.196806 BFGS: 377 16:16:33 -1477.450136 0.196238 BFGS: 378 16:16:34 -1477.452949 0.195643 BFGS: 379 16:16:34 -1477.455748 0.195020 BFGS: 380 16:16:34 -1477.458531 0.194369 BFGS: 381 16:16:34 -1477.461300 0.193688 BFGS: 382 16:16:34 -1477.464055 0.192978 BFGS: 383 16:16:34 -1477.466795 0.192238 BFGS: 384 16:16:34 -1477.469520 0.191467 BFGS: 385 16:16:35 -1477.472230 0.190665 BFGS: 386 16:16:35 -1477.474926 0.189829 BFGS: 387 16:16:35 -1477.477608 0.188961 BFGS: 388 16:16:35 -1477.480275 0.188059 BFGS: 389 16:16:35 -1477.482928 0.187121 BFGS: 390 16:16:35 -1477.485566 0.186148 BFGS: 391 16:16:35 -1477.488189 0.185138 BFGS: 392 16:16:36 -1477.490798 0.184091 BFGS: 393 16:16:36 -1477.493393 0.183005 BFGS: 394 16:16:36 -1477.495973 0.181880 BFGS: 395 16:16:36 -1477.498539 0.180714 BFGS: 396 16:16:36 -1477.501090 0.179506 BFGS: 397 16:16:36 -1477.503628 0.178256 BFGS: 398 16:16:36 -1477.506150 0.176961 BFGS: 399 16:16:37 -1477.508658 0.175621 BFGS: 400 16:16:37 -1477.511152 0.174234 BFGS: 401 16:16:37 -1477.513631 0.172799 BFGS: 402 16:16:37 -1477.516096 0.171315 BFGS: 403 16:16:37 -1477.518547 0.169779 BFGS: 404 16:16:37 -1477.520983 0.168191 BFGS: 405 16:16:37 -1477.523404 0.166548 BFGS: 406 16:16:38 -1477.525810 0.164849 BFGS: 407 16:16:38 -1477.528202 0.163092 BFGS: 408 16:16:38 -1477.530580 0.161274 BFGS: 409 16:16:38 -1477.532942 0.159395 BFGS: 410 16:16:38 -1477.535290 0.157450 BFGS: 411 16:16:38 -1477.537622 0.155438 BFGS: 412 16:16:38 -1477.539940 0.153356 BFGS: 413 16:16:39 -1477.542242 0.151202 BFGS: 414 16:16:39 -1477.544529 0.148970 BFGS: 415 16:16:39 -1477.546800 0.146663 BFGS: 416 16:16:39 -1477.549056 0.144267 BFGS: 417 16:16:39 -1477.551295 0.141792 BFGS: 418 16:16:39 -1477.553519 0.139217 BFGS: 419 16:16:39 -1477.555726 0.136557 BFGS: 420 16:16:40 -1477.557917 0.133781 BFGS: 421 16:16:40 -1477.560091 0.130921 BFGS: 422 16:16:40 -1477.562247 0.127915 BFGS: 423 16:16:40 -1477.564386 0.124836 BFGS: 424 16:16:40 -1477.566507 0.121561 BFGS: 425 16:16:41 -1477.568610 0.118246 BFGS: 426 16:16:41 -1477.570694 0.114643 BFGS: 427 16:16:41 -1477.572758 0.111086 BFGS: 428 16:16:41 -1477.574803 0.107049 BFGS: 429 16:16:42 -1477.576826 0.103283 BFGS: 430 16:16:42 -1477.578830 0.098606 BFGS: 431 16:16:42 -1477.580809 0.094773 BFGS: 432 16:16:43 -1477.582772 0.088998 BFGS: 433 16:16:43 -1477.584701 0.085570 BFGS: 434 16:16:43 -1477.586622 0.077578 BFGS: 435 16:16:43 -1477.588492 0.075908 BFGS: 436 16:16:44 -1477.590373 0.063210 BFGS: 437 16:16:44 -1477.592166 0.065419 BFGS: 438 16:16:44 -1477.593995 0.046471 BFGS: 439 16:16:45 -1477.595714 0.049096 BFGS: 440 16:16:45 -1477.597495 0.028895 BFGS: 441 16:16:46 -1477.599243 0.026863 BFGS: 442 16:16:46 -1477.600566 0.021777 BFGS: 443 16:16:46 -1477.601694 0.026479 BFGS: 444 16:16:47 -1477.602482 0.025281 BFGS: 445 16:16:47 -1477.603193 0.024312 BFGS: 446 16:16:48 -1477.603851 0.022475 BFGS: 447 16:16:48 -1477.604457 0.020582 BFGS: 448 16:16:48 -1477.605012 0.018506 BFGS: 449 16:16:49 -1477.605514 0.016424 BFGS: 450 16:16:49 -1477.605964 0.014307 BFGS: 451 16:16:49 -1477.606361 0.012223 BFGS: 452 16:16:50 -1477.606705 0.010154 BFGS: 453 16:16:50 -1477.606995 0.008144 BFGS: 454 16:16:51 -1477.607234 0.006180 BFGS: 455 16:16:51 -1477.607419 0.004306 BFGS: 456 16:16:51 -1477.607553 0.002525 BFGS: 457 16:16:52 -1477.607635 0.001232 BFGS: 458 16:16:52 -1477.607666 0.001086 BFGS: 459 16:16:52 -1477.607666 0.000499 BFGS: 460 16:16:53 -1477.607666 0.000557 BFGS: 461 16:16:53 -1477.607666 0.000227 BFGS: 462 16:16:53 -1477.607666 0.000049 BFGS: 463 16:16:54 -1477.607666 0.000043 BFGS: 464 16:16:54 -1477.607666 0.000021 BFGS: 465 16:16:54 -1477.607666 0.000013 BFGS: 466 16:16:55 -1477.607666 0.000003 BFGS: 467 16:16:55 -1477.607666 0.000002 BFGS: 468 16:16:55 -1477.607666 0.000001 BFGS: 469 16:16:56 -1477.607666 0.000001 BFGS: 470 16:16:56 -1477.607666 0.000001 BFGS: 471 16:16:56 -1477.607666 0.000000 BFGS: 472 16:16:56 -1477.607666 0.000000 BFGS: 473 16:16:56 -1477.607666 0.000000 BFGS: 474 16:16:57 -1477.607666 0.000000 BFGS: 475 16:16:57 -1477.607666 0.000000 Minimization converged after 475 steps. Maximum force component: 7.417424396315147e-09 eV/Angstrom Maximum stress component: 1.9553541366295976e-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([[9.334313824428348, -1.4668389144036757e-19, -2.143954693772185e-33], [-4.667156912214174, 8.083752898851229, -4.2858265754016186e-33], [-5.725089258749577e-33, -1.6473279338167373e-32, 23.56390516781717]]) forces = [[-1.28764493e-09 7.43422148e-10 -3.04446132e-09] [-2.49391633e-25 -1.48684430e-09 -3.04446132e-09] [ 1.28764493e-09 7.43422148e-10 -3.04446132e-09] [ 1.28764493e-09 -7.43422148e-10 3.04446132e-09] [-1.28764493e-09 -7.43422148e-10 3.04446132e-09] [ 2.32146031e-25 1.48684430e-09 3.04446132e-09] [-1.28764493e-09 7.43422148e-10 -3.04446132e-09] [ 3.19333055e-25 -1.48684430e-09 -3.04446132e-09] [ 1.28764493e-09 7.43422148e-10 -3.04446132e-09] [ 1.28764493e-09 -7.43422148e-10 3.04446132e-09] [-1.28764493e-09 -7.43422148e-10 3.04446132e-09] [ 8.10527633e-27 1.48684430e-09 3.04446132e-09] [-1.28764493e-09 7.43422148e-10 -3.04446132e-09] [ 1.29783504e-25 -1.48684430e-09 -3.04446132e-09] [ 1.28764493e-09 7.43422148e-10 -3.04446132e-09] [ 1.28764493e-09 -7.43422148e-10 3.04446132e-09] [-1.28764493e-09 -7.43422148e-10 3.04446132e-09] [-4.57221836e-25 1.48684430e-09 3.04446132e-09] [ 2.14693255e-09 -1.23953209e-09 4.70151394e-09] [-2.78020222e-25 2.47906417e-09 4.70151394e-09] [-2.14693255e-09 -1.23953209e-09 4.70151394e-09] [-2.14693255e-09 1.23953209e-09 -4.70151394e-09] [ 2.14693255e-09 1.23953209e-09 -4.70151394e-09] [ 5.53797783e-25 -2.47906417e-09 -4.70151394e-09] [ 2.14693255e-09 -1.23953209e-09 4.70151394e-09] [-7.60592936e-25 2.47906417e-09 4.70151394e-09] [-2.14693255e-09 -1.23953209e-09 4.70151394e-09] [-2.14693255e-09 1.23953209e-09 -4.70151394e-09] [ 2.14693255e-09 1.23953209e-09 -4.70151394e-09] [ 4.84815375e-25 -2.47906417e-09 -4.70151394e-09] [ 2.14693255e-09 -1.23953209e-09 4.70151394e-09] [-2.78020222e-25 2.47906417e-09 4.70151394e-09] [-2.14693255e-09 -1.23953209e-09 4.70151394e-09] [-2.14693255e-09 1.23953209e-09 -4.70151394e-09] [ 2.14693255e-09 1.23953209e-09 -4.70151394e-09] [ 2.78020222e-25 -2.47906417e-09 -4.70151394e-09] [ 8.93470777e-10 1.39014654e-09 7.11236680e-09] [-1.65063761e-09 7.86951196e-11 7.11236680e-09] [ 7.57166831e-10 -1.46884166e-09 7.11236680e-09] [ 7.57166831e-10 1.46884166e-09 -7.11236680e-09] [ 8.93470777e-10 -1.39014654e-09 -7.11236680e-09] [-1.65063761e-09 -7.86951196e-11 -7.11236680e-09] [ 8.93470777e-10 1.39014654e-09 7.11236680e-09] [-1.65063761e-09 7.86951196e-11 7.11236680e-09] [ 7.57166831e-10 -1.46884166e-09 7.11236680e-09] [ 7.57166831e-10 1.46884166e-09 -7.11236680e-09] [ 8.93470777e-10 -1.39014654e-09 -7.11236680e-09] [-1.65063761e-09 -7.86951196e-11 -7.11236680e-09] [ 8.93470777e-10 1.39014654e-09 7.11236680e-09] [-1.65063761e-09 7.86951196e-11 7.11236680e-09] [ 7.57166831e-10 -1.46884166e-09 7.11236680e-09] [ 7.57166831e-10 1.46884166e-09 -7.11236680e-09] [ 8.93470777e-10 -1.39014654e-09 -7.11236680e-09] [-1.65063761e-09 -7.86951196e-11 -7.11236680e-09] [-8.93470777e-10 -1.39014654e-09 -7.11236680e-09] [ 1.65063761e-09 -7.86951196e-11 -7.11236680e-09] [-7.57166831e-10 1.46884166e-09 -7.11236680e-09] [-7.57166831e-10 -1.46884166e-09 7.11236680e-09] [-8.93470777e-10 1.39014654e-09 7.11236680e-09] [ 1.65063761e-09 7.86951196e-11 7.11236680e-09] [-8.93470777e-10 -1.39014654e-09 -7.11236680e-09] [ 1.65063761e-09 -7.86951196e-11 -7.11236680e-09] [-7.57166831e-10 1.46884166e-09 -7.11236680e-09] [-7.57166831e-10 -1.46884166e-09 7.11236680e-09] [-8.93470777e-10 1.39014654e-09 7.11236680e-09] [ 1.65063761e-09 7.86951196e-11 7.11236680e-09] [-8.93470777e-10 -1.39014654e-09 -7.11236680e-09] [ 1.65063761e-09 -7.86951196e-11 -7.11236680e-09] [-7.57166831e-10 1.46884166e-09 -7.11236680e-09] [-7.57166831e-10 -1.46884166e-09 7.11236680e-09] [-8.93470777e-10 1.39014654e-09 7.11236680e-09] [ 1.65063761e-09 7.86951196e-11 7.11236680e-09] [ 3.69393460e-09 2.54613937e-09 3.41178002e-10] [-4.05198868e-09 1.92597152e-09 3.41178002e-10] [ 3.58054077e-10 -4.47211089e-09 3.41178002e-10] [ 3.58054077e-10 4.47211089e-09 -3.41178002e-10] [ 3.69393460e-09 -2.54613937e-09 -3.41178002e-10] [-4.05198868e-09 -1.92597152e-09 -3.41178002e-10] [ 3.69393460e-09 2.54613937e-09 3.41178002e-10] [-4.05198868e-09 1.92597152e-09 3.41178002e-10] [ 3.58054077e-10 -4.47211089e-09 3.41178002e-10] [ 3.58054077e-10 4.47211089e-09 -3.41178002e-10] [ 3.69393460e-09 -2.54613937e-09 -3.41178002e-10] [-4.05198868e-09 -1.92597152e-09 -3.41178002e-10] [ 3.69393460e-09 2.54613937e-09 3.41178002e-10] [-4.05198868e-09 1.92597152e-09 3.41178002e-10] [ 3.58054077e-10 -4.47211089e-09 3.41178002e-10] [ 3.58054077e-10 4.47211089e-09 -3.41178002e-10] [ 3.69393460e-09 -2.54613937e-09 -3.41178002e-10] [-4.05198868e-09 -1.92597152e-09 -3.41178002e-10] [-3.69393460e-09 -2.54613937e-09 -3.41178002e-10] [ 4.05198868e-09 -1.92597152e-09 -3.41178002e-10] [-3.58054077e-10 4.47211089e-09 -3.41178002e-10] [-3.58054077e-10 -4.47211089e-09 3.41178002e-10] [-3.69393460e-09 2.54613937e-09 3.41178002e-10] [ 4.05198868e-09 1.92597152e-09 3.41178002e-10] [-3.69393460e-09 -2.54613937e-09 -3.41178002e-10] [ 4.05198868e-09 -1.92597152e-09 -3.41178002e-10] [-3.58054077e-10 4.47211089e-09 -3.41178002e-10] [-3.58054077e-10 -4.47211089e-09 3.41178002e-10] [-3.69393460e-09 2.54613937e-09 3.41178002e-10] [ 4.05198868e-09 1.92597152e-09 3.41178002e-10] [-3.69393460e-09 -2.54613937e-09 -3.41178002e-10] [ 4.05198868e-09 -1.92597152e-09 -3.41178002e-10] [-3.58054077e-10 4.47211089e-09 -3.41178002e-10] [-3.58054077e-10 -4.47211089e-09 3.41178002e-10] [-3.69393460e-09 2.54613937e-09 3.41178002e-10] [ 4.05198868e-09 1.92597152e-09 3.41178002e-10] [ 2.73075923e-09 6.98829937e-09 2.03332843e-10] [-7.41742440e-09 -1.12924282e-09 2.03332843e-10] [ 4.68666517e-09 -5.85905655e-09 2.03332843e-10] [ 4.68666517e-09 5.85905655e-09 -2.03332843e-10] [ 2.73075923e-09 -6.98829937e-09 -2.03332843e-10] [-7.41742440e-09 1.12924282e-09 -2.03332843e-10] [ 2.73075923e-09 6.98829937e-09 2.03332843e-10] [-7.41742440e-09 -1.12924282e-09 2.03332843e-10] [ 4.68666517e-09 -5.85905655e-09 2.03332843e-10] [ 4.68666517e-09 5.85905655e-09 -2.03332843e-10] [ 2.73075923e-09 -6.98829937e-09 -2.03332843e-10] [-7.41742440e-09 1.12924282e-09 -2.03332843e-10] [ 2.73075923e-09 6.98829937e-09 2.03332843e-10] [-7.41742440e-09 -1.12924282e-09 2.03332843e-10] [ 4.68666517e-09 -5.85905655e-09 2.03332843e-10] [ 4.68666517e-09 5.85905655e-09 -2.03332843e-10] [ 2.73075923e-09 -6.98829937e-09 -2.03332843e-10] [-7.41742440e-09 1.12924282e-09 -2.03332843e-10] [-2.73075923e-09 -6.98829937e-09 -2.03332843e-10] [ 7.41742440e-09 1.12924282e-09 -2.03332843e-10] [-4.68666517e-09 5.85905655e-09 -2.03332843e-10] [-4.68666517e-09 -5.85905655e-09 2.03332843e-10] [-2.73075923e-09 6.98829937e-09 2.03332843e-10] [ 7.41742440e-09 -1.12924282e-09 2.03332843e-10] [-2.73075923e-09 -6.98829937e-09 -2.03332843e-10] [ 7.41742440e-09 1.12924282e-09 -2.03332843e-10] [-4.68666517e-09 5.85905655e-09 -2.03332843e-10] [-4.68666517e-09 -5.85905655e-09 2.03332843e-10] [-2.73075923e-09 6.98829937e-09 2.03332843e-10] [ 7.41742440e-09 -1.12924282e-09 2.03332843e-10] [-2.73075923e-09 -6.98829937e-09 -2.03332843e-10] [ 7.41742440e-09 1.12924282e-09 -2.03332843e-10] [-4.68666517e-09 5.85905655e-09 -2.03332843e-10] [-4.68666517e-09 -5.85905655e-09 2.03332843e-10] [-2.73075923e-09 6.98829937e-09 2.03332843e-10] [ 7.41742440e-09 -1.12924282e-09 2.03332843e-10] [-6.16843255e-10 1.12553898e-09 -2.75391340e-09] [-6.66323721e-10 -1.09697142e-09 -2.75391340e-09] [ 1.28316698e-09 -2.85675607e-11 -2.75391340e-09] [ 1.28316698e-09 2.85675607e-11 2.75391340e-09] [-6.16843255e-10 -1.12553898e-09 2.75391340e-09] [-6.66323721e-10 1.09697142e-09 2.75391340e-09] [-6.16843255e-10 1.12553898e-09 -2.75391340e-09] [-6.66323721e-10 -1.09697142e-09 -2.75391340e-09] [ 1.28316698e-09 -2.85675607e-11 -2.75391340e-09] [ 1.28316698e-09 2.85675607e-11 2.75391340e-09] [-6.16843255e-10 -1.12553898e-09 2.75391340e-09] [-6.66323721e-10 1.09697142e-09 2.75391340e-09] [-6.16843255e-10 1.12553898e-09 -2.75391340e-09] [-6.66323721e-10 -1.09697142e-09 -2.75391340e-09] [ 1.28316698e-09 -2.85675607e-11 -2.75391340e-09] [ 1.28316698e-09 2.85675607e-11 2.75391340e-09] [-6.16843255e-10 -1.12553898e-09 2.75391340e-09] [-6.66323721e-10 1.09697142e-09 2.75391340e-09] [ 6.16843255e-10 -1.12553898e-09 2.75391340e-09] [ 6.66323721e-10 1.09697142e-09 2.75391340e-09] [-1.28316698e-09 2.85675607e-11 2.75391340e-09] [-1.28316698e-09 -2.85675607e-11 -2.75391340e-09] [ 6.16843255e-10 1.12553898e-09 -2.75391340e-09] [ 6.66323721e-10 -1.09697142e-09 -2.75391340e-09] [ 6.16843255e-10 -1.12553898e-09 2.75391340e-09] [ 6.66323721e-10 1.09697142e-09 2.75391340e-09] [-1.28316698e-09 2.85675607e-11 2.75391340e-09] [-1.28316698e-09 -2.85675607e-11 -2.75391340e-09] [ 6.16843255e-10 1.12553898e-09 -2.75391340e-09] [ 6.66323721e-10 -1.09697142e-09 -2.75391340e-09] [ 6.16843255e-10 -1.12553898e-09 2.75391340e-09] [ 6.66323721e-10 1.09697142e-09 2.75391340e-09] [-1.28316698e-09 2.85675607e-11 2.75391340e-09] [-1.28316698e-09 -2.85675607e-11 -2.75391340e-09] [ 6.16843255e-10 1.12553898e-09 -2.75391340e-09] [ 6.66323721e-10 -1.09697142e-09 -2.75391340e-09]] stress = [-1.95535414e-10 -1.95535414e-10 -3.67231141e-11 -1.09467380e-42 -3.79363565e-43 8.46735298e-27] energy per atom = -8.100695441836852 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0