element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_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 23:55:53 -898.138272 0.989891 BFGS: 1 23:55:55 -899.094401 0.662775 BFGS: 2 23:55:57 -900.207694 0.521230 BFGS: 3 23:56:01 -900.491566 0.445300 BFGS: 4 23:56:03 -900.873312 0.363053 BFGS: 5 23:56:07 -900.962557 0.244993 BFGS: 6 23:56:10 -901.020613 0.196196 BFGS: 7 23:56:13 -901.045167 0.133770 BFGS: 8 23:56:15 -901.068980 0.112677 BFGS: 9 23:56:18 -901.087252 0.099997 BFGS: 10 23:56:21 -901.105251 0.110440 BFGS: 11 23:56:23 -901.121629 0.108338 BFGS: 12 23:56:26 -901.141472 0.125417 BFGS: 13 23:56:30 -901.164137 0.135351 BFGS: 14 23:56:32 -901.184764 0.105019 BFGS: 15 23:56:35 -901.197787 0.072564 BFGS: 16 23:56:38 -901.204792 0.074302 BFGS: 17 23:56:43 -901.210032 0.075975 BFGS: 18 23:56:47 -901.214367 0.078131 BFGS: 19 23:56:51 -901.217287 0.080059 BFGS: 20 23:56:55 -901.219400 0.081276 BFGS: 21 23:57:00 -901.221238 0.081498 BFGS: 22 23:57:04 -901.223109 0.080441 BFGS: 23 23:57:08 -901.225296 0.077866 BFGS: 24 23:57:11 -901.228298 0.073351 BFGS: 25 23:57:15 -901.232594 0.066466 BFGS: 26 23:57:18 -901.237842 0.062979 BFGS: 27 23:57:21 -901.242654 0.052093 BFGS: 28 23:57:24 -901.246329 0.049691 BFGS: 29 23:57:27 -901.249304 0.049575 BFGS: 30 23:57:30 -901.251581 0.049926 BFGS: 31 23:57:33 -901.252826 0.049563 BFGS: 32 23:57:36 -901.253353 0.048760 BFGS: 33 23:57:40 -901.253713 0.048094 BFGS: 34 23:57:43 -901.254292 0.047446 BFGS: 35 23:57:46 -901.255301 0.047090 BFGS: 36 23:57:49 -901.256846 0.047540 BFGS: 37 23:57:52 -901.258654 0.049064 BFGS: 38 23:57:55 -901.260291 0.051041 BFGS: 39 23:57:58 -901.261758 0.052643 BFGS: 40 23:58:02 -901.263494 0.053720 BFGS: 41 23:58:04 -901.265876 0.054085 BFGS: 42 23:58:06 -901.268344 0.053536 BFGS: 43 23:58:09 -901.270780 0.052411 BFGS: 44 23:58:11 -901.273131 0.050871 BFGS: 45 23:58:13 -901.275377 0.048977 BFGS: 46 23:58:15 -901.277536 0.046738 BFGS: 47 23:58:17 -901.279642 0.044201 BFGS: 48 23:58:19 -901.281712 0.041404 BFGS: 49 23:58:21 -901.283754 0.041616 BFGS: 50 23:58:23 -901.285765 0.042265 BFGS: 51 23:58:25 -901.287742 0.041170 BFGS: 52 23:58:27 -901.289684 0.038270 BFGS: 53 23:58:29 -901.291580 0.042853 BFGS: 54 23:58:31 -901.293439 0.049244 BFGS: 55 23:58:33 -901.295280 0.054470 BFGS: 56 23:58:34 -901.297156 0.057948 BFGS: 57 23:58:36 -901.299189 0.058701 BFGS: 58 23:58:38 -901.301603 0.055008 BFGS: 59 23:58:41 -901.304676 0.053987 BFGS: 60 23:58:43 -901.308452 0.066003 BFGS: 61 23:58:45 -901.312502 0.060643 BFGS: 62 23:58:47 -901.315978 0.039883 BFGS: 63 23:58:49 -901.317675 0.027013 BFGS: 64 23:58:51 -901.318486 0.023088 BFGS: 65 23:58:54 -901.319130 0.023584 BFGS: 66 23:58:56 -901.319409 0.023939 BFGS: 67 23:58:58 -901.319585 0.024354 BFGS: 68 23:59:02 -901.319769 0.024940 BFGS: 69 23:59:06 -901.320044 0.025870 BFGS: 70 23:59:09 -901.320415 0.026989 BFGS: 71 23:59:11 -901.320853 0.027925 BFGS: 72 23:59:13 -901.321223 0.028139 BFGS: 73 23:59:15 -901.321414 0.027673 BFGS: 74 23:59:17 -901.321483 0.027208 BFGS: 75 23:59:19 -901.321524 0.026956 BFGS: 76 23:59:22 -901.321584 0.026781 BFGS: 77 23:59:24 -901.321716 0.026651 BFGS: 78 23:59:26 -901.322024 0.026612 BFGS: 79 23:59:28 -901.322674 0.031855 BFGS: 80 23:59:30 -901.323445 0.041879 BFGS: 81 23:59:32 -901.324333 0.048393 BFGS: 82 23:59:35 -901.325304 0.052524 BFGS: 83 23:59:37 -901.326325 0.055104 BFGS: 84 23:59:39 -901.327376 0.056720 BFGS: 85 23:59:41 -901.328444 0.057760 BFGS: 86 23:59:42 -901.329522 0.058466 BFGS: 87 23:59:45 -901.330608 0.058982 BFGS: 88 23:59:47 -901.331701 0.059388 BFGS: 89 23:59:49 -901.332801 0.059732 BFGS: 90 23:59:51 -901.333908 0.060039 BFGS: 91 23:59:53 -901.335021 0.060323 BFGS: 92 23:59:55 -901.336141 0.060592 BFGS: 93 23:59:57 -901.337269 0.060850 BFGS: 94 23:59:59 -901.338403 0.061100 BFGS: 95 00:00:01 -901.339544 0.061344 BFGS: 96 00:00:04 -901.340692 0.061581 BFGS: 97 00:00:06 -901.341847 0.061813 BFGS: 98 00:00:08 -901.343007 0.062039 BFGS: 99 00:00:10 -901.344180 0.062258 BFGS: 100 00:00:12 -901.345364 0.062458 BFGS: 101 00:00:14 -901.346554 0.062641 BFGS: 102 00:00:16 -901.347750 0.062812 BFGS: 103 00:00:18 -901.348952 0.062974 BFGS: 104 00:00:20 -901.350158 0.063127 BFGS: 105 00:00:22 -901.351368 0.063275 BFGS: 106 00:00:24 -901.352582 0.063418 BFGS: 107 00:00:26 -901.353799 0.063558 BFGS: 108 00:00:28 -901.355020 0.063696 BFGS: 109 00:00:32 -901.356244 0.063830 BFGS: 110 00:00:34 -901.357471 0.063963 BFGS: 111 00:00:36 -901.358702 0.064093 BFGS: 112 00:00:39 -901.359934 0.064222 BFGS: 113 00:00:43 -901.361175 0.064343 BFGS: 114 00:00:46 -901.362429 0.064437 BFGS: 115 00:00:48 -901.363688 0.064496 BFGS: 116 00:00:52 -901.364950 0.064535 BFGS: 117 00:00:55 -901.366214 0.064562 BFGS: 118 00:00:57 -901.367479 0.064581 BFGS: 119 00:00:59 -901.368745 0.064596 BFGS: 120 00:01:01 -901.370011 0.064606 BFGS: 121 00:01:03 -901.371278 0.064615 BFGS: 122 00:01:05 -901.372546 0.064621 BFGS: 123 00:01:06 -901.373814 0.064626 BFGS: 124 00:01:08 -901.375082 0.064630 BFGS: 125 00:01:10 -901.376350 0.064632 BFGS: 126 00:01:12 -901.377618 0.064634 BFGS: 127 00:01:14 -901.378887 0.064635 BFGS: 128 00:01:16 -901.380155 0.064635 BFGS: 129 00:01:17 -901.381424 0.064634 BFGS: 130 00:01:19 -901.382697 0.064626 BFGS: 131 00:01:21 -901.383980 0.064601 BFGS: 132 00:01:23 -901.385268 0.064554 BFGS: 133 00:01:25 -901.386559 0.064485 BFGS: 134 00:01:27 -901.387849 0.064406 BFGS: 135 00:01:29 -901.389140 0.064323 BFGS: 136 00:01:31 -901.390432 0.064235 BFGS: 137 00:01:33 -901.391723 0.064137 BFGS: 138 00:01:34 -901.393011 0.064036 BFGS: 139 00:01:37 -901.394297 0.063932 BFGS: 140 00:01:39 -901.395581 0.063827 BFGS: 141 00:01:41 -901.396863 0.063721 BFGS: 142 00:01:43 -901.398141 0.063615 BFGS: 143 00:01:46 -901.399417 0.063510 BFGS: 144 00:01:47 -901.400690 0.063405 BFGS: 145 00:01:49 -901.401961 0.063300 BFGS: 146 00:01:51 -901.403228 0.063197 BFGS: 147 00:01:54 -901.404493 0.063094 BFGS: 148 00:01:57 -901.405754 0.062992 BFGS: 149 00:02:01 -901.407013 0.062892 BFGS: 150 00:02:05 -901.408268 0.062844 BFGS: 151 00:02:07 -901.409520 0.062876 BFGS: 152 00:02:09 -901.410769 0.062896 BFGS: 153 00:02:11 -901.412015 0.062904 BFGS: 154 00:02:13 -901.413258 0.062900 BFGS: 155 00:02:14 -901.414498 0.062885 BFGS: 156 00:02:16 -901.415735 0.062860 BFGS: 157 00:02:18 -901.416972 0.062821 BFGS: 158 00:02:20 -901.418210 0.062761 BFGS: 159 00:02:22 -901.419454 0.062671 BFGS: 160 00:02:24 -901.420705 0.062544 BFGS: 161 00:02:26 -901.421971 0.062364 BFGS: 162 00:02:28 -901.423256 0.062105 BFGS: 163 00:02:29 -901.424574 0.061739 BFGS: 164 00:02:31 -901.425950 0.061209 BFGS: 165 00:02:33 -901.427447 0.060408 BFGS: 166 00:02:35 -901.429236 0.059225 BFGS: 167 00:02:37 -901.431332 0.058393 BFGS: 168 00:02:39 -901.433488 0.057443 BFGS: 169 00:02:41 -901.435647 0.056551 BFGS: 170 00:02:43 -901.437810 0.055650 BFGS: 171 00:02:45 -901.439970 0.054773 BFGS: 172 00:02:46 -901.442121 0.053924 BFGS: 173 00:02:48 -901.444254 0.053109 BFGS: 174 00:02:50 -901.446363 0.052331 BFGS: 175 00:02:52 -901.448446 0.051630 BFGS: 176 00:02:54 -901.450508 0.050930 BFGS: 177 00:02:56 -901.452558 0.051107 BFGS: 178 00:02:58 -901.454604 0.056557 BFGS: 179 00:03:00 -901.456660 0.062545 BFGS: 180 00:03:02 -901.458760 0.069247 BFGS: 181 00:03:04 -901.460964 0.077100 BFGS: 182 00:03:06 -901.463379 0.087026 BFGS: 183 00:03:09 -901.466217 0.100870 BFGS: 184 00:03:12 -901.469916 0.121754 BFGS: 185 00:03:15 -901.474328 0.146813 BFGS: 186 00:03:17 -901.479647 0.173013 BFGS: 187 00:03:19 -901.485759 0.198429 BFGS: 188 00:03:21 -901.492448 0.221407 BFGS: 189 00:03:23 -901.499364 0.240412 BFGS: 190 00:03:25 -901.506037 0.254402 BFGS: 191 00:03:27 -901.512265 0.263671 BFGS: 192 00:03:29 -901.518406 0.266642 BFGS: 193 00:03:31 -901.523206 0.263107 BFGS: 194 00:03:33 -901.526264 0.257812 BFGS: 195 00:03:35 -901.528661 0.252326 BFGS: 196 00:03:37 -901.530738 0.246961 BFGS: 197 00:03:39 -901.532626 0.241743 BFGS: 198 00:03:40 -901.534386 0.236668 BFGS: 199 00:03:42 -901.536051 0.231725 BFGS: 200 00:03:44 -901.537640 0.226911 BFGS: 201 00:03:46 -901.539166 0.222224 BFGS: 202 00:03:48 -901.540642 0.217638 BFGS: 203 00:03:50 -901.542077 0.213184 BFGS: 204 00:03:52 -901.543474 0.208863 BFGS: 205 00:03:54 -901.544839 0.204688 BFGS: 206 00:03:56 -901.546173 0.200672 BFGS: 207 00:03:58 -901.547481 0.196813 BFGS: 208 00:03:59 -901.548765 0.193123 BFGS: 209 00:04:01 -901.550026 0.189601 BFGS: 210 00:04:03 -901.551272 0.186219 BFGS: 211 00:04:05 -901.552505 0.183003 BFGS: 212 00:04:07 -901.553723 0.179966 BFGS: 213 00:04:09 -901.554928 0.177101 BFGS: 214 00:04:11 -901.556122 0.174406 BFGS: 215 00:04:13 -901.557304 0.171877 BFGS: 216 00:04:16 -901.558477 0.169510 BFGS: 217 00:04:20 -901.559640 0.167300 BFGS: 218 00:04:24 -901.560796 0.165242 BFGS: 219 00:04:27 -901.561944 0.163329 BFGS: 220 00:04:30 -901.563087 0.161546 BFGS: 221 00:04:33 -901.564225 0.159900 BFGS: 222 00:04:37 -901.565359 0.158377 BFGS: 223 00:04:40 -901.566488 0.156976 BFGS: 224 00:04:44 -901.567614 0.155687 BFGS: 225 00:04:46 -901.568736 0.154506 BFGS: 226 00:04:49 -901.569856 0.153423 BFGS: 227 00:04:52 -901.570973 0.152434 BFGS: 228 00:04:55 -901.572089 0.151531 BFGS: 229 00:04:59 -901.573202 0.150709 BFGS: 230 00:05:03 -901.574315 0.149960 BFGS: 231 00:05:08 -901.575426 0.149281 BFGS: 232 00:05:12 -901.576536 0.148664 BFGS: 233 00:05:15 -901.577646 0.148106 BFGS: 234 00:05:20 -901.578756 0.147600 BFGS: 235 00:05:25 -901.579866 0.147144 BFGS: 236 00:05:27 -901.580976 0.146731 BFGS: 237 00:05:29 -901.582086 0.146359 BFGS: 238 00:05:31 -901.583197 0.146024 BFGS: 239 00:05:33 -901.584309 0.145722 BFGS: 240 00:05:35 -901.585422 0.145450 BFGS: 241 00:05:37 -901.586536 0.145205 BFGS: 242 00:05:39 -901.587651 0.144985 BFGS: 243 00:05:41 -901.588768 0.144787 BFGS: 244 00:05:43 -901.589886 0.144608 BFGS: 245 00:05:45 -901.591006 0.144447 BFGS: 246 00:05:47 -901.592128 0.144421 BFGS: 247 00:05:49 -901.593252 0.144658 BFGS: 248 00:05:51 -901.594377 0.144893 BFGS: 249 00:05:54 -901.595505 0.145128 BFGS: 250 00:05:56 -901.596635 0.145361 BFGS: 251 00:05:58 -901.597767 0.145593 BFGS: 252 00:06:00 -901.598901 0.145823 BFGS: 253 00:06:02 -901.600038 0.146052 BFGS: 254 00:06:04 -901.601177 0.146279 BFGS: 255 00:06:06 -901.602318 0.146505 BFGS: 256 00:06:08 -901.603462 0.146729 BFGS: 257 00:06:10 -901.604609 0.146952 BFGS: 258 00:06:12 -901.605758 0.147172 BFGS: 259 00:06:15 -901.606910 0.147385 BFGS: 260 00:06:17 -901.608063 0.147593 BFGS: 261 00:06:20 -901.609218 0.147795 BFGS: 262 00:06:22 -901.610376 0.147993 BFGS: 263 00:06:24 -901.611537 0.148188 BFGS: 264 00:06:26 -901.612700 0.148380 BFGS: 265 00:06:29 -901.613867 0.148569 BFGS: 266 00:06:31 -901.615036 0.148757 BFGS: 267 00:06:33 -901.616209 0.148942 BFGS: 268 00:06:35 -901.617385 0.149126 BFGS: 269 00:06:38 -901.618563 0.149307 BFGS: 270 00:06:40 -901.619745 0.149487 BFGS: 271 00:06:42 -901.620930 0.149665 BFGS: 272 00:06:44 -901.622118 0.149841 BFGS: 273 00:06:46 -901.623309 0.150015 BFGS: 274 00:06:48 -901.624504 0.150187 BFGS: 275 00:06:50 -901.625701 0.150358 BFGS: 276 00:06:51 -901.626902 0.150527 BFGS: 277 00:06:53 -901.628106 0.150694 BFGS: 278 00:06:56 -901.629313 0.150859 BFGS: 279 00:06:58 -901.630523 0.151023 BFGS: 280 00:07:00 -901.631736 0.151184 BFGS: 281 00:07:02 -901.632952 0.151344 BFGS: 282 00:07:04 -901.634172 0.151503 BFGS: 283 00:07:07 -901.635394 0.151659 BFGS: 284 00:07:09 -901.636620 0.151814 BFGS: 285 00:07:11 -901.637848 0.151967 BFGS: 286 00:07:14 -901.639080 0.152118 BFGS: 287 00:07:18 -901.640315 0.152268 BFGS: 288 00:07:20 -901.641553 0.152415 BFGS: 289 00:07:23 -901.642794 0.152561 BFGS: 290 00:07:26 -901.644037 0.152706 BFGS: 291 00:07:30 -901.645284 0.152848 BFGS: 292 00:07:33 -901.646534 0.152989 BFGS: 293 00:07:36 -901.647787 0.153127 BFGS: 294 00:07:38 -901.649042 0.153264 BFGS: 295 00:07:40 -901.650300 0.153399 BFGS: 296 00:07:43 -901.651562 0.153532 BFGS: 297 00:07:45 -901.652826 0.153664 BFGS: 298 00:07:47 -901.654093 0.153793 BFGS: 299 00:07:49 -901.655363 0.153921 BFGS: 300 00:07:51 -901.656635 0.154048 BFGS: 301 00:07:53 -901.657911 0.154173 BFGS: 302 00:07:55 -901.659189 0.154296 BFGS: 303 00:07:57 -901.660470 0.154417 BFGS: 304 00:07:59 -901.661754 0.154537 BFGS: 305 00:08:01 -901.663040 0.154656 BFGS: 306 00:08:04 -901.664330 0.154772 BFGS: 307 00:08:06 -901.665621 0.154887 BFGS: 308 00:08:08 -901.666916 0.155001 BFGS: 309 00:08:10 -901.668213 0.155113 BFGS: 310 00:08:12 -901.669513 0.155223 BFGS: 311 00:08:15 -901.670816 0.155332 BFGS: 312 00:08:17 -901.672121 0.155440 BFGS: 313 00:08:19 -901.673429 0.155546 BFGS: 314 00:08:21 -901.674740 0.155650 BFGS: 315 00:08:24 -901.676053 0.155753 BFGS: 316 00:08:27 -901.677368 0.155854 BFGS: 317 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00:26:11 -902.342839 0.137697 BFGS: 743 00:26:13 -902.343957 0.136290 BFGS: 744 00:26:15 -902.345067 0.134961 BFGS: 745 00:26:17 -902.346168 0.133560 BFGS: 746 00:26:19 -902.347261 0.132234 BFGS: 747 00:26:21 -902.348345 0.130840 BFGS: 748 00:26:23 -902.349422 0.129519 BFGS: 749 00:26:24 -902.350489 0.128134 BFGS: 750 00:26:26 -902.351549 0.126821 BFGS: 751 00:26:28 -902.352600 0.125446 BFGS: 752 00:26:30 -902.353643 0.124141 BFGS: 753 00:26:32 -902.354678 0.122777 BFGS: 754 00:26:34 -902.355704 0.121482 BFGS: 755 00:26:36 -902.356722 0.120132 BFGS: 756 00:26:38 -902.357733 0.118848 BFGS: 757 00:26:40 -902.358734 0.117511 BFGS: 758 00:26:42 -902.359728 0.116241 BFGS: 759 00:26:44 -902.360714 0.114919 BFGS: 760 00:26:45 -902.361692 0.113663 BFGS: 761 00:26:47 -902.362661 0.112356 BFGS: 762 00:26:49 -902.363623 0.111115 BFGS: 763 00:26:51 -902.364576 0.109825 BFGS: 764 00:26:54 -902.365522 0.108597 BFGS: 765 00:26:56 -902.366460 0.107285 BFGS: 766 00:26:59 -902.367389 0.106064 BFGS: 767 00:27:02 -902.368311 0.104768 BFGS: 768 00:27:04 -902.369225 0.103568 BFGS: 769 00:27:07 -902.370130 0.102288 BFGS: 770 00:27:10 -902.371028 0.101109 BFGS: 771 00:27:13 -902.371918 0.099847 BFGS: 772 00:27:16 -902.372800 0.098690 BFGS: 773 00:27:19 -902.373674 0.097445 BFGS: 774 00:27:21 -902.374541 0.096312 BFGS: 775 00:27:23 -902.375399 0.095083 BFGS: 776 00:27:26 -902.376250 0.093975 BFGS: 777 00:27:28 -902.377092 0.092762 BFGS: 778 00:27:31 -902.377928 0.091680 BFGS: 779 00:27:33 -902.378755 0.090481 BFGS: 780 00:27:35 -902.379575 0.089427 BFGS: 781 00:27:37 -902.380387 0.088240 BFGS: 782 00:27:40 -902.381192 0.087216 BFGS: 783 00:27:44 -902.381988 0.086040 BFGS: 784 00:27:47 -902.382778 0.085047 BFGS: 785 00:27:50 -902.383560 0.083880 BFGS: 786 00:27:52 -902.384335 0.082919 BFGS: 787 00:27:55 -902.385101 0.081759 BFGS: 788 00:27:58 -902.385861 0.080832 BFGS: 789 00:28:01 -902.386612 0.079679 BFGS: 790 00:28:04 -902.387357 0.078781 BFGS: 791 00:28:07 -902.388094 0.077641 BFGS: 792 00:28:10 -902.388824 0.076765 BFGS: 793 00:28:13 -902.389546 0.075644 BFGS: 794 00:28:16 -902.390261 0.074782 BFGS: 795 00:28:18 -902.390968 0.073690 BFGS: 796 00:28:21 -902.391669 0.072830 BFGS: 797 00:28:23 -902.392361 0.071774 BFGS: 798 00:28:26 -902.393047 0.070909 BFGS: 799 00:28:29 -902.393725 0.069894 BFGS: 800 00:28:32 -902.394397 0.069022 BFGS: 801 00:28:34 -902.395060 0.068046 BFGS: 802 00:28:36 -902.395717 0.067168 BFGS: 803 00:28:38 -902.396367 0.066228 BFGS: 804 00:28:40 -902.397009 0.065347 BFGS: 805 00:28:43 -902.397644 0.064437 BFGS: 806 00:28:45 -902.398272 0.063555 BFGS: 807 00:28:47 -902.398892 0.062673 BFGS: 808 00:28:50 -902.399506 0.061792 BFGS: 809 00:28:52 -902.400112 0.060933 BFGS: 810 00:28:55 -902.400711 0.060055 BFGS: 811 00:28:58 -902.401303 0.059216 BFGS: 812 00:29:00 -902.401888 0.058341 BFGS: 813 00:29:03 -902.402465 0.057520 BFGS: 814 00:29:06 -902.403036 0.056648 BFGS: 815 00:29:09 -902.403599 0.055844 BFGS: 816 00:29:12 -902.404155 0.054975 BFGS: 817 00:29:15 -902.404705 0.054184 BFGS: 818 00:29:18 -902.405247 0.053318 BFGS: 819 00:29:20 -902.405782 0.052540 BFGS: 820 00:29:22 -902.406309 0.051675 BFGS: 821 00:29:24 -902.406830 0.050908 BFGS: 822 00:29:26 -902.407344 0.050044 BFGS: 823 00:29:28 -902.407851 0.049287 BFGS: 824 00:29:30 -902.408350 0.048423 BFGS: 825 00:29:31 -902.408842 0.047674 BFGS: 826 00:29:33 -902.409328 0.046809 BFGS: 827 00:29:35 -902.409806 0.046068 BFGS: 828 00:29:37 -902.410277 0.045200 BFGS: 829 00:29:39 -902.410741 0.044465 BFGS: 830 00:29:41 -902.411198 0.043594 BFGS: 831 00:29:43 -902.411648 0.042864 BFGS: 832 00:29:45 -902.412091 0.041988 BFGS: 833 00:29:47 -902.412527 0.041263 BFGS: 834 00:29:49 -902.412956 0.040382 BFGS: 835 00:29:53 -902.413378 0.039659 BFGS: 836 00:29:58 -902.413792 0.038773 BFGS: 837 00:30:02 -902.414200 0.038050 BFGS: 838 00:30:04 -902.414601 0.037158 BFGS: 839 00:30:07 -902.414995 0.036436 BFGS: 840 00:30:09 -902.415381 0.035538 BFGS: 841 00:30:11 -902.415761 0.034815 BFGS: 842 00:30:13 -902.416133 0.033910 BFGS: 843 00:30:14 -902.416499 0.033184 BFGS: 844 00:30:16 -902.416858 0.032273 BFGS: 845 00:30:18 -902.417209 0.031544 BFGS: 846 00:30:20 -902.417554 0.030627 BFGS: 847 00:30:21 -902.417892 0.029893 BFGS: 848 00:30:23 -902.418222 0.028971 BFGS: 849 00:30:25 -902.418546 0.028232 BFGS: 850 00:30:27 -902.418863 0.027305 BFGS: 851 00:30:28 -902.419173 0.026560 BFGS: 852 00:30:30 -902.419476 0.026238 BFGS: 853 00:30:32 -902.419772 0.026343 BFGS: 854 00:30:33 -902.420061 0.026442 BFGS: 855 00:30:35 -902.420344 0.026545 BFGS: 856 00:30:37 -902.420619 0.026641 BFGS: 857 00:30:39 -902.420888 0.026741 BFGS: 858 00:30:40 -902.421150 0.026835 BFGS: 859 00:30:42 -902.421405 0.026933 BFGS: 860 00:30:44 -902.421653 0.027025 BFGS: 861 00:30:46 -902.421895 0.027120 BFGS: 862 00:30:47 -902.422129 0.027209 BFGS: 863 00:30:49 -902.422357 0.027302 BFGS: 864 00:30:51 -902.422579 0.027387 BFGS: 865 00:30:53 -902.422793 0.027478 BFGS: 866 00:30:54 -902.423001 0.027560 BFGS: 867 00:30:56 -902.423203 0.027648 BFGS: 868 00:30:58 -902.423398 0.027727 BFGS: 869 00:30:59 -902.423586 0.027821 BFGS: 870 00:31:01 -902.423768 0.027903 BFGS: 871 00:31:03 -902.423943 0.027994 BFGS: 872 00:31:05 -902.424112 0.028071 BFGS: 873 00:31:06 -902.424274 0.028159 BFGS: 874 00:31:08 -902.424429 0.028230 BFGS: 875 00:31:10 -902.424579 0.028316 BFGS: 876 00:31:11 -902.424721 0.028382 BFGS: 877 00:31:13 -902.424858 0.028465 BFGS: 878 00:31:15 -902.424988 0.028527 BFGS: 879 00:31:17 -902.425112 0.028607 BFGS: 880 00:31:18 -902.425230 0.028663 BFGS: 881 00:31:20 -902.425342 0.028741 BFGS: 882 00:31:22 -902.425448 0.028791 BFGS: 883 00:31:24 -902.425548 0.028866 BFGS: 884 00:31:25 -902.425642 0.028911 BFGS: 885 00:31:27 -902.425731 0.028982 BFGS: 886 00:31:29 -902.425814 0.029021 BFGS: 887 00:31:30 -902.425891 0.029088 BFGS: 888 00:31:32 -902.425964 0.029121 BFGS: 889 00:31:34 -902.426031 0.029183 BFGS: 890 00:31:36 -902.426093 0.029210 BFGS: 891 00:31:37 -902.426150 0.029265 BFGS: 892 00:31:39 -902.426203 0.029287 BFGS: 893 00:31:41 -902.426252 0.029333 BFGS: 894 00:31:42 -902.426297 0.029349 BFGS: 895 00:31:44 -902.426338 0.029384 BFGS: 896 00:31:46 -902.426376 0.029393 BFGS: 897 00:31:48 -902.426413 0.029416 BFGS: 898 00:31:49 -902.426447 0.029414 BFGS: 899 00:31:51 -902.426481 0.029421 BFGS: 900 00:31:53 -902.426516 0.029405 BFGS: 901 00:31:54 -902.426552 0.029390 BFGS: 902 00:31:56 -902.426592 0.029356 BFGS: 903 00:31:58 -902.426637 0.029312 BFGS: 904 00:32:00 -902.426689 0.029250 BFGS: 905 00:32:02 -902.426751 0.029167 BFGS: 906 00:32:04 -902.426823 0.029067 BFGS: 907 00:32:06 -902.426908 0.028932 BFGS: 908 00:32:07 -902.427010 0.028779 BFGS: 909 00:32:09 -902.427129 0.028578 BFGS: 910 00:32:11 -902.427269 0.028353 BFGS: 911 00:32:12 -902.427434 0.028063 BFGS: 912 00:32:14 -902.427628 0.027739 BFGS: 913 00:32:16 -902.427854 0.027328 BFGS: 914 00:32:18 -902.428122 0.026860 BFGS: 915 00:32:19 -902.428436 0.026268 BFGS: 916 00:32:21 -902.428812 0.025576 BFGS: 917 00:32:23 -902.429262 0.024682 BFGS: 918 00:32:24 -902.429817 0.026405 BFGS: 919 00:32:26 -902.430516 0.032823 BFGS: 920 00:32:28 -902.431298 0.038354 BFGS: 921 00:32:30 -902.432040 0.044691 BFGS: 922 00:32:31 -902.432749 0.048565 BFGS: 923 00:32:33 -902.433427 0.053172 BFGS: 924 00:32:35 -902.434076 0.054809 BFGS: 925 00:32:36 -902.434633 0.056954 BFGS: 926 00:32:38 -902.435019 0.056140 BFGS: 927 00:32:40 -902.435323 0.055856 BFGS: 928 00:32:42 -902.435575 0.053986 BFGS: 929 00:32:43 -902.435795 0.052593 BFGS: 930 00:32:45 -902.435989 0.050151 BFGS: 931 00:32:47 -902.436165 0.048092 BFGS: 932 00:32:49 -902.436325 0.045278 BFGS: 933 00:32:51 -902.436472 0.042782 BFGS: 934 00:32:52 -902.436608 0.039722 BFGS: 935 00:32:54 -902.436733 0.036945 BFGS: 936 00:32:56 -902.436848 0.033744 BFGS: 937 00:32:58 -902.436954 0.030819 BFGS: 938 00:33:00 -902.437053 0.027575 BFGS: 939 00:33:01 -902.437145 0.024617 BFGS: 940 00:33:03 -902.437230 0.021419 BFGS: 941 00:33:05 -902.437310 0.018519 BFGS: 942 00:33:07 -902.437386 0.015415 BFGS: 943 00:33:09 -902.437459 0.012588 BFGS: 944 00:33:11 -902.437533 0.010451 BFGS: 945 00:33:12 -902.437611 0.008268 BFGS: 946 00:33:14 -902.437679 0.005585 BFGS: 947 00:33:16 -902.437740 0.002535 BFGS: 948 00:33:17 -902.437779 0.003309 BFGS: 949 00:33:19 -902.437804 0.005100 BFGS: 950 00:33:21 -902.437820 0.006522 BFGS: 951 00:33:23 -902.437828 0.007032 BFGS: 952 00:33:24 -902.437830 0.006832 BFGS: 953 00:33:26 -902.437834 0.004573 BFGS: 954 00:33:28 -902.437836 0.002993 BFGS: 955 00:33:29 -902.437837 0.000850 BFGS: 956 00:33:31 -902.437837 0.000645 BFGS: 957 00:33:33 -902.437837 0.000287 BFGS: 958 00:33:35 -902.437838 0.000069 BFGS: 959 00:33:36 -902.437838 0.000048 BFGS: 960 00:33:38 -902.437838 0.000020 BFGS: 961 00:33:40 -902.437838 0.000012 BFGS: 962 00:33:42 -902.437838 0.000006 BFGS: 963 00:33:43 -902.437838 0.000003 BFGS: 964 00:33:45 -902.437838 0.000001 BFGS: 965 00:33:47 -902.437838 0.000000 BFGS: 966 00:33:48 -902.437838 0.000000 BFGS: 967 00:33:50 -902.437838 0.000000 BFGS: 968 00:33:52 -902.437838 0.000000 BFGS: 969 00:33:54 -902.437838 0.000000 Minimization converged after 969 steps. Maximum force component: 2.2559222413662197e-09 eV/Angstrom Maximum stress component: 3.987347879539571e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.84699248e-01 9.13652037e-02] [0.00000000e+00 4.15300752e-01 9.13652037e-02] [3.46698640e-36 5.84699248e-01 9.08634796e-01] [9.33636424e-36 4.15300752e-01 9.08634796e-01] [5.00000000e-01 8.46992476e-02 5.91365204e-01] [5.00000000e-01 9.15300752e-01 5.91365204e-01] [5.00000000e-01 8.46992476e-02 4.08634796e-01] [5.00000000e-01 9.15300752e-01 4.08634796e-01] [8.36728152e-01 9.18092097e-01 1.94349764e-16] [1.63271848e-01 8.19079035e-02 1.94349764e-16] [1.63271848e-01 9.18092097e-01 1.94349764e-16] [8.36728152e-01 8.19079035e-02 1.94349764e-16] [3.36728152e-01 4.18092097e-01 5.00000000e-01] [6.63271848e-01 5.81907903e-01 5.00000000e-01] [6.63271848e-01 4.18092097e-01 5.00000000e-01] [3.36728152e-01 5.81907903e-01 5.00000000e-01] [9.36856018e-01 0.00000000e+00 4.27473916e-01] [6.31439824e-02 0.00000000e+00 4.27473916e-01] [6.31439824e-02 0.00000000e+00 5.72526084e-01] [9.36856018e-01 0.00000000e+00 5.72526084e-01] [4.36856018e-01 5.00000000e-01 9.27473916e-01] [5.63143982e-01 5.00000000e-01 9.27473916e-01] [5.63143982e-01 5.00000000e-01 7.25260843e-02] [4.36856018e-01 5.00000000e-01 7.25260843e-02] [3.77960518e-01 4.15811043e-01 7.45689249e-01] [6.22039482e-01 5.84188957e-01 7.45689249e-01] [6.22039482e-01 4.15811043e-01 2.54310751e-01] [3.77960518e-01 5.84188957e-01 2.54310751e-01] [8.77960518e-01 9.15811043e-01 2.45689249e-01] [1.22039482e-01 8.41889565e-02 2.45689249e-01] [1.22039482e-01 9.15811043e-01 7.54310751e-01] [8.77960518e-01 8.41889565e-02 7.54310751e-01] [6.22039482e-01 5.84188957e-01 2.54310751e-01] [3.77960518e-01 4.15811043e-01 2.54310751e-01] [3.77960518e-01 5.84188957e-01 7.45689249e-01] [6.22039482e-01 4.15811043e-01 7.45689249e-01] [1.22039482e-01 8.41889565e-02 7.54310751e-01] [8.77960518e-01 9.15811043e-01 7.54310751e-01] [8.77960518e-01 8.41889565e-02 2.45689249e-01] [1.22039482e-01 9.15811043e-01 2.45689249e-01] [4.28150093e-01 3.66648677e-01 8.38190501e-01] [5.71849907e-01 6.33351323e-01 8.38190501e-01] [5.71849907e-01 3.66648677e-01 1.61809499e-01] [4.28150093e-01 6.33351323e-01 1.61809499e-01] [9.28150093e-01 8.66648677e-01 3.38190501e-01] [7.18499066e-02 1.33351323e-01 3.38190501e-01] [7.18499066e-02 8.66648677e-01 6.61809499e-01] [9.28150093e-01 1.33351323e-01 6.61809499e-01] [5.71849907e-01 6.33351323e-01 1.61809499e-01] [4.28150093e-01 3.66648677e-01 1.61809499e-01] [4.28150093e-01 6.33351323e-01 8.38190501e-01] [5.71849907e-01 3.66648677e-01 8.38190501e-01] [7.18499066e-02 1.33351323e-01 6.61809499e-01] [9.28150093e-01 8.66648677e-01 6.61809499e-01] [9.28150093e-01 1.33351323e-01 3.38190501e-01] [7.18499066e-02 8.66648677e-01 3.38190501e-01] [3.60542568e-01 3.34566511e-01 6.26296250e-01] [6.39457432e-01 6.65433489e-01 6.26296250e-01] [6.39457432e-01 3.34566511e-01 3.73703750e-01] [3.60542568e-01 6.65433489e-01 3.73703750e-01] [8.60542568e-01 8.34566511e-01 1.26296250e-01] [1.39457432e-01 1.65433489e-01 1.26296250e-01] [1.39457432e-01 8.34566511e-01 8.73703750e-01] [8.60542568e-01 1.65433489e-01 8.73703750e-01] [6.39457432e-01 6.65433489e-01 3.73703750e-01] [3.60542568e-01 3.34566511e-01 3.73703750e-01] [3.60542568e-01 6.65433489e-01 6.26296250e-01] [6.39457432e-01 3.34566511e-01 6.26296250e-01] [1.39457432e-01 1.65433489e-01 8.73703750e-01] [8.60542568e-01 8.34566511e-01 8.73703750e-01] [8.60542568e-01 1.65433489e-01 1.26296250e-01] [1.39457432e-01 8.34566511e-01 1.26296250e-01] [4.68010968e-01 2.64893855e-01 7.75441134e-01] [5.31989032e-01 7.35106145e-01 7.75441134e-01] [5.31989032e-01 2.64893855e-01 2.24558866e-01] [4.68010968e-01 7.35106145e-01 2.24558866e-01] [9.68010968e-01 7.64893855e-01 2.75441134e-01] [3.19890321e-02 2.35106145e-01 2.75441134e-01] [3.19890321e-02 7.64893855e-01 7.24558866e-01] [9.68010968e-01 2.35106145e-01 7.24558866e-01] [5.31989032e-01 7.35106145e-01 2.24558866e-01] [4.68010968e-01 2.64893855e-01 2.24558866e-01] [4.68010968e-01 7.35106145e-01 7.75441134e-01] [5.31989032e-01 2.64893855e-01 7.75441134e-01] [3.19890321e-02 2.35106145e-01 7.24558866e-01] [9.68010968e-01 7.64893855e-01 7.24558866e-01] [9.68010968e-01 2.35106145e-01 2.75441134e-01] [3.19890321e-02 7.64893855e-01 2.75441134e-01] [4.00430685e-01 2.12317468e-01 5.76130576e-01] [5.99569315e-01 7.87682532e-01 5.76130576e-01] [5.99569315e-01 2.12317468e-01 4.23869424e-01] [4.00430685e-01 7.87682532e-01 4.23869424e-01] [9.00430685e-01 7.12317468e-01 7.61305758e-02] [9.95693153e-02 2.87682532e-01 7.61305758e-02] [9.95693153e-02 7.12317468e-01 9.23869424e-01] [9.00430685e-01 2.87682532e-01 9.23869424e-01] [5.99569315e-01 7.87682532e-01 4.23869424e-01] [4.00430685e-01 2.12317468e-01 4.23869424e-01] [4.00430685e-01 7.87682532e-01 5.76130576e-01] [5.99569315e-01 2.12317468e-01 5.76130576e-01] [9.95693153e-02 2.87682532e-01 9.23869424e-01] [9.00430685e-01 7.12317468e-01 9.23869424e-01] [9.00430685e-01 2.87682532e-01 7.61305758e-02] [9.95693153e-02 7.12317468e-01 7.61305758e-02] [4.49062888e-01 1.68945399e-01 6.55546800e-01] [5.50937112e-01 8.31054601e-01 6.55546800e-01] [5.50937112e-01 1.68945399e-01 3.44453200e-01] [4.49062888e-01 8.31054601e-01 3.44453200e-01] [9.49062888e-01 6.68945399e-01 1.55546800e-01] [5.09371124e-02 3.31054601e-01 1.55546800e-01] [5.09371124e-02 6.68945399e-01 8.44453200e-01] [9.49062888e-01 3.31054601e-01 8.44453200e-01] [5.50937112e-01 8.31054601e-01 3.44453200e-01] [4.49062888e-01 1.68945399e-01 3.44453200e-01] [4.49062888e-01 8.31054601e-01 6.55546800e-01] [5.50937112e-01 1.68945399e-01 6.55546800e-01] [5.09371124e-02 3.31054601e-01 8.44453200e-01] [9.49062888e-01 6.68945399e-01 8.44453200e-01] [9.49062888e-01 3.31054601e-01 1.55546800e-01] [5.09371124e-02 6.68945399e-01 1.55546800e-01]] cellpar = Cell([[22.961885767776224, 0.0, 0.0], [0.0, 8.788682545688058, 1.7868267709380246e-32], [0.0, 2.347477605619456e-31, 9.579626087563271]]) forces = [[ 0.00000000e+00 1.01777690e-09 -8.02258755e-10] [ 0.00000000e+00 -1.01777690e-09 -8.02258755e-10] [ 0.00000000e+00 1.01777690e-09 8.02258755e-10] [ 0.00000000e+00 -1.01777690e-09 8.02258755e-10] [ 0.00000000e+00 1.01777690e-09 -8.02258755e-10] [ 0.00000000e+00 -1.01777690e-09 -8.02258755e-10] [ 0.00000000e+00 1.01777690e-09 8.02258755e-10] [ 0.00000000e+00 -1.01777690e-09 8.02258755e-10] [ 6.55522430e-11 2.25592224e-09 9.44624063e-31] [-6.55522430e-11 -2.25592224e-09 -4.58651480e-42] [-6.55522430e-11 2.25592224e-09 4.58651480e-42] [ 6.55522430e-11 -2.25592224e-09 -4.58651480e-42] [ 6.55522430e-11 2.25592224e-09 9.44624063e-31] [-6.55522430e-11 -2.25592224e-09 -4.58651480e-42] [-6.55522430e-11 2.25592224e-09 4.58651480e-42] [ 6.55522430e-11 -2.25592224e-09 -4.58651480e-42] [-1.00286205e-09 -2.26186185e-41 -9.23024386e-10] [ 1.00286205e-09 -2.26186185e-41 -9.23024386e-10] [ 1.00286205e-09 2.26186185e-41 9.23024386e-10] [-1.00286205e-09 2.26186185e-41 9.23024386e-10] [-1.00286205e-09 -2.26186185e-41 -9.23024386e-10] [ 1.00286205e-09 -2.26186185e-41 -9.23024386e-10] [ 1.00286205e-09 2.26186185e-41 9.23024386e-10] [-1.00286205e-09 2.26186185e-41 9.23024386e-10] [ 5.81063335e-10 -1.57424932e-09 7.73326607e-10] [-5.81063335e-10 1.57424932e-09 7.73326607e-10] [-5.81063335e-10 -1.57424932e-09 -7.73326607e-10] [ 5.81063335e-10 1.57424932e-09 -7.73326607e-10] [ 5.81063335e-10 -1.57424932e-09 7.73326607e-10] [-5.81063335e-10 1.57424932e-09 7.73326607e-10] [-5.81063335e-10 -1.57424932e-09 -7.73326607e-10] [ 5.81063335e-10 1.57424932e-09 -7.73326607e-10] [-5.81063335e-10 1.57424932e-09 -7.73326607e-10] [ 5.81063335e-10 -1.57424932e-09 -7.73326607e-10] [ 5.81063335e-10 1.57424932e-09 7.73326607e-10] [-5.81063335e-10 -1.57424932e-09 7.73326607e-10] [-5.81063335e-10 1.57424932e-09 -7.73326607e-10] [ 5.81063335e-10 -1.57424932e-09 -7.73326607e-10] [ 5.81063335e-10 1.57424932e-09 7.73326607e-10] [-5.81063335e-10 -1.57424932e-09 7.73326607e-10] [-1.70600917e-10 8.82260846e-11 -1.08669165e-09] [ 1.70600917e-10 -8.82260846e-11 -1.08669165e-09] [ 1.70600917e-10 8.82260846e-11 1.08669165e-09] [-1.70600917e-10 -8.82260846e-11 1.08669165e-09] [-1.70600917e-10 8.82260846e-11 -1.08669165e-09] [ 1.70600917e-10 -8.82260846e-11 -1.08669165e-09] [ 1.70600917e-10 8.82260846e-11 1.08669165e-09] [-1.70600917e-10 -8.82260846e-11 1.08669165e-09] [ 1.70600917e-10 -8.82260846e-11 1.08669165e-09] [-1.70600917e-10 8.82260846e-11 1.08669165e-09] [-1.70600917e-10 -8.82260846e-11 -1.08669165e-09] [ 1.70600917e-10 8.82260846e-11 -1.08669165e-09] [ 1.70600917e-10 -8.82260846e-11 1.08669165e-09] [-1.70600917e-10 8.82260846e-11 1.08669165e-09] [-1.70600917e-10 -8.82260846e-11 -1.08669165e-09] [ 1.70600917e-10 8.82260846e-11 -1.08669165e-09] [-8.18937930e-10 -1.00161949e-09 9.62072994e-10] [ 8.18937930e-10 1.00161949e-09 9.62072994e-10] [ 8.18937930e-10 -1.00161949e-09 -9.62072994e-10] [-8.18937930e-10 1.00161949e-09 -9.62072994e-10] [-8.18937930e-10 -1.00161949e-09 9.62072994e-10] [ 8.18937930e-10 1.00161949e-09 9.62072994e-10] [ 8.18937930e-10 -1.00161949e-09 -9.62072994e-10] [-8.18937930e-10 1.00161949e-09 -9.62072994e-10] [ 8.18937930e-10 1.00161949e-09 -9.62072994e-10] [-8.18937930e-10 -1.00161949e-09 -9.62072994e-10] [-8.18937930e-10 1.00161949e-09 9.62072994e-10] [ 8.18937930e-10 -1.00161949e-09 9.62072994e-10] [ 8.18937930e-10 1.00161949e-09 -9.62072994e-10] [-8.18937930e-10 -1.00161949e-09 -9.62072994e-10] [-8.18937930e-10 1.00161949e-09 9.62072994e-10] [ 8.18937930e-10 -1.00161949e-09 9.62072994e-10] [-1.18774513e-09 1.14237201e-09 6.68548280e-10] [ 1.18774513e-09 -1.14237201e-09 6.68548280e-10] [ 1.18774513e-09 1.14237201e-09 -6.68548280e-10] [-1.18774513e-09 -1.14237201e-09 -6.68548280e-10] [-1.18774513e-09 1.14237201e-09 6.68548280e-10] [ 1.18774513e-09 -1.14237201e-09 6.68548280e-10] [ 1.18774513e-09 1.14237201e-09 -6.68548280e-10] [-1.18774513e-09 -1.14237201e-09 -6.68548280e-10] [ 1.18774513e-09 -1.14237201e-09 -6.68548280e-10] [-1.18774513e-09 1.14237201e-09 -6.68548280e-10] [-1.18774513e-09 -1.14237201e-09 6.68548280e-10] [ 1.18774513e-09 1.14237201e-09 6.68548280e-10] [ 1.18774513e-09 -1.14237201e-09 -6.68548280e-10] [-1.18774513e-09 1.14237201e-09 -6.68548280e-10] [-1.18774513e-09 -1.14237201e-09 6.68548280e-10] [ 1.18774513e-09 1.14237201e-09 6.68548280e-10] [ 7.15820671e-10 4.23914800e-10 -2.45199898e-10] [-7.15820671e-10 -4.23914800e-10 -2.45199898e-10] [-7.15820671e-10 4.23914800e-10 2.45199898e-10] [ 7.15820671e-10 -4.23914800e-10 2.45199898e-10] [ 7.15820671e-10 4.23914800e-10 -2.45199898e-10] [-7.15820671e-10 -4.23914800e-10 -2.45199898e-10] [-7.15820671e-10 4.23914800e-10 2.45199898e-10] [ 7.15820671e-10 -4.23914800e-10 2.45199898e-10] [-7.15820671e-10 -4.23914800e-10 2.45199898e-10] [ 7.15820671e-10 4.23914800e-10 2.45199898e-10] [ 7.15820671e-10 -4.23914800e-10 -2.45199898e-10] [-7.15820671e-10 4.23914800e-10 -2.45199898e-10] [-7.15820671e-10 -4.23914800e-10 2.45199898e-10] [ 7.15820671e-10 4.23914800e-10 2.45199898e-10] [ 7.15820671e-10 -4.23914800e-10 -2.45199898e-10] [-7.15820671e-10 4.23914800e-10 -2.45199898e-10] [-3.17874060e-10 -9.16590511e-10 -9.21041904e-10] [ 3.17874060e-10 9.16590511e-10 -9.21041904e-10] [ 3.17874060e-10 -9.16590511e-10 9.21041904e-10] [-3.17874060e-10 9.16590511e-10 9.21041904e-10] [-3.17874060e-10 -9.16590511e-10 -9.21041904e-10] [ 3.17874060e-10 9.16590511e-10 -9.21041904e-10] [ 3.17874060e-10 -9.16590511e-10 9.21041904e-10] [-3.17874060e-10 9.16590511e-10 9.21041904e-10] [ 3.17874060e-10 9.16590511e-10 9.21041904e-10] [-3.17874060e-10 -9.16590511e-10 9.21041904e-10] [-3.17874060e-10 9.16590511e-10 -9.21041904e-10] [ 3.17874060e-10 -9.16590511e-10 -9.21041904e-10] [ 3.17874060e-10 9.16590511e-10 9.21041904e-10] [-3.17874060e-10 -9.16590511e-10 9.21041904e-10] [-3.17874060e-10 9.16590511e-10 -9.21041904e-10] [ 3.17874060e-10 -9.16590511e-10 -9.21041904e-10]] stress = [-1.23106953e-11 -3.98734788e-11 2.74906762e-12 3.66005950e-35 0.00000000e+00 0.00000000e+00] energy per atom = -0.15775684071832263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0