element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 16:46:34 -545.588649 16.988195 BFGS: 1 16:46:34 -548.089101 16.289483 BFGS: 2 16:46:34 -550.499603 16.106311 BFGS: 3 16:46:35 -552.823278 15.655732 BFGS: 4 16:46:35 -555.155225 15.466417 BFGS: 5 16:46:35 -557.426640 15.139877 BFGS: 6 16:46:35 -559.664492 14.840713 BFGS: 7 16:46:35 -561.865694 14.535804 BFGS: 8 16:46:35 -564.017205 14.193712 BFGS: 9 16:46:35 -566.117777 13.851039 BFGS: 10 16:46:35 -568.163771 13.499760 BFGS: 11 16:46:35 -570.158204 13.143354 BFGS: 12 16:46:35 -572.096836 12.745174 BFGS: 13 16:46:35 -573.973755 12.333964 BFGS: 14 16:46:35 -575.785751 11.916429 BFGS: 15 16:46:35 -577.530485 11.480121 BFGS: 16 16:46:35 -579.205010 11.027199 BFGS: 17 16:46:35 -580.806653 10.554698 BFGS: 18 16:46:35 -582.332466 10.064978 BFGS: 19 16:46:35 -583.779625 9.554857 BFGS: 20 16:46:36 -585.145131 9.027337 BFGS: 21 16:46:36 -586.426099 8.478390 BFGS: 22 16:46:36 -587.619508 7.912760 BFGS: 23 16:46:36 -588.722511 7.324051 BFGS: 24 16:46:36 -589.732141 6.721508 BFGS: 25 16:46:36 -590.656427 6.193882 BFGS: 26 16:46:36 -591.477907 5.565164 BFGS: 27 16:46:36 -592.204010 4.932885 BFGS: 28 16:46:36 -592.833254 4.308201 BFGS: 29 16:46:36 -593.360487 3.571534 BFGS: 30 16:46:36 -593.782516 2.966709 BFGS: 31 16:46:36 -594.104505 2.173370 BFGS: 32 16:46:36 -594.326527 1.550098 BFGS: 33 16:46:36 -594.453510 0.839346 BFGS: 34 16:46:36 -594.503241 0.903124 BFGS: 35 16:46:37 -594.520337 1.188200 BFGS: 36 16:46:37 -594.573854 1.688273 BFGS: 37 16:46:37 -594.634018 2.219860 BFGS: 38 16:46:37 -594.740841 2.813514 BFGS: 39 16:46:37 -594.826495 3.491901 BFGS: 40 16:46:37 -594.896520 4.304262 BFGS: 41 16:46:37 -595.005637 3.192662 BFGS: 42 16:46:37 -595.179822 3.174541 BFGS: 43 16:46:37 -595.353122 3.533556 BFGS: 44 16:46:37 -595.510264 4.449804 BFGS: 45 16:46:37 -595.812479 4.053522 BFGS: 46 16:46:37 -596.030799 4.027672 BFGS: 47 16:46:37 -596.232907 4.124516 BFGS: 48 16:46:37 -596.438326 4.240954 BFGS: 49 16:46:37 -596.648042 4.371524 BFGS: 50 16:46:38 -596.860050 4.504251 BFGS: 51 16:46:38 -597.072920 4.713168 BFGS: 52 16:46:38 -597.286085 5.571947 BFGS: 53 16:46:38 -597.499185 6.433840 BFGS: 54 16:46:38 -597.711927 7.298224 BFGS: 55 16:46:38 -597.924555 8.134115 BFGS: 56 16:46:38 -598.137284 8.886424 BFGS: 57 16:46:38 -598.350142 9.710530 BFGS: 58 16:46:38 -598.562875 10.554154 BFGS: 59 16:46:38 -598.774716 11.386761 BFGS: 60 16:46:38 -598.988065 12.271930 BFGS: 61 16:46:38 -599.199744 13.096715 BFGS: 62 16:46:38 -599.410468 13.952784 BFGS: 63 16:46:38 -599.619271 14.786131 BFGS: 64 16:46:38 -599.826448 15.622195 BFGS: 65 16:46:38 -600.031868 16.453383 BFGS: 66 16:46:39 -600.235502 17.282232 BFGS: 67 16:46:39 -600.437327 18.106868 BFGS: 68 16:46:39 -600.637333 18.928054 BFGS: 69 16:46:39 -600.835535 19.744752 BFGS: 70 16:46:39 -601.031956 20.557296 BFGS: 71 16:46:39 -601.226644 21.364979 BFGS: 72 16:46:39 -601.419656 22.167956 BFGS: 73 16:46:39 -601.611069 22.965703 BFGS: 74 16:46:39 -601.800976 23.758293 BFGS: 75 16:46:39 -601.989482 24.545319 BFGS: 76 16:46:39 -602.176710 25.326821 BFGS: 77 16:46:39 -602.362795 26.102471 BFGS: 78 16:46:39 -602.547886 26.872305 BFGS: 79 16:46:39 -602.732142 27.636053 BFGS: 80 16:46:40 -602.915738 28.393759 BFGS: 81 16:46:40 -603.098857 29.145198 BFGS: 82 16:46:40 -603.281691 29.890436 BFGS: 83 16:46:40 -603.465138 30.629281 BFGS: 84 16:46:40 -603.647787 31.349813 BFGS: 85 16:46:40 -603.831566 32.078873 BFGS: 86 16:46:40 -604.015439 32.808470 BFGS: 87 16:46:40 -604.200223 33.508659 BFGS: 88 16:46:40 -604.385844 34.231822 BFGS: 89 16:46:40 -604.572747 34.915426 BFGS: 90 16:46:40 -604.760970 35.628809 BFGS: 91 16:46:40 -604.950927 36.296741 BFGS: 92 16:46:40 -605.142648 37.000722 BFGS: 93 16:46:40 -605.336557 37.652600 BFGS: 94 16:46:40 -605.532651 38.348108 BFGS: 95 16:46:41 -605.731374 38.983519 BFGS: 96 16:46:41 -605.932673 39.671410 BFGS: 97 16:46:41 -606.137015 40.290337 BFGS: 98 16:46:41 -606.344293 40.970947 BFGS: 99 16:46:41 -606.554997 41.574203 BFGS: 100 16:46:41 -606.768966 42.246905 BFGS: 101 16:46:41 -606.986702 42.836424 BFGS: 102 16:46:41 -607.208009 43.499510 BFGS: 103 16:46:41 -607.433381 44.078109 BFGS: 104 16:46:41 -607.662608 44.729339 BFGS: 105 16:46:41 -607.896154 45.299851 BFGS: 106 16:46:41 -608.133815 45.937418 BFGS: 107 16:46:41 -608.376004 46.501810 BFGS: 108 16:46:41 -608.622537 47.124945 BFGS: 109 16:46:41 -608.873764 47.684050 BFGS: 110 16:46:42 -609.129523 48.292963 BFGS: 111 16:46:42 -609.390903 48.825395 BFGS: 112 16:46:42 -609.655975 49.428099 BFGS: 113 16:46:42 -609.925596 49.978741 BFGS: 114 16:46:42 -610.199930 50.559972 BFGS: 115 16:46:42 -610.479122 51.103451 BFGS: 116 16:46:42 -610.763359 51.672573 BFGS: 117 16:46:42 -611.051506 52.232243 BFGS: 118 16:46:42 -611.344450 52.756038 BFGS: 119 16:46:42 -611.642569 53.311948 BFGS: 120 16:46:42 -611.945379 53.835736 BFGS: 121 16:46:42 -612.253100 54.378875 BFGS: 122 16:46:42 -612.565567 54.896340 BFGS: 123 16:46:42 -612.882824 55.428506 BFGS: 124 16:46:42 -613.204816 55.937522 BFGS: 125 16:46:43 -613.531494 56.459704 BFGS: 126 16:46:43 -613.862846 56.959056 BFGS: 127 16:46:43 -614.198770 57.471617 BFGS: 128 16:46:43 -614.539266 57.960325 BFGS: 129 16:46:43 -614.884201 58.463294 BFGS: 130 16:46:43 -615.233573 58.940352 BFGS: 131 16:46:43 -615.587226 59.433553 BFGS: 132 16:46:43 -615.945153 59.897818 BFGS: 133 16:46:43 -616.307208 60.380881 BFGS: 134 16:46:43 -616.673018 60.826893 BFGS: 135 16:46:43 -617.043082 61.301009 BFGS: 136 16:46:43 -617.416664 61.737870 BFGS: 137 16:46:43 -617.793994 62.194569 BFGS: 138 16:46:43 -618.174724 62.617527 BFGS: 139 16:46:43 -618.558752 63.058140 BFGS: 140 16:46:44 -618.945726 63.465512 BFGS: 141 16:46:44 -619.334897 63.882820 BFGS: 142 16:46:44 -619.727189 64.256045 BFGS: 143 16:46:44 -620.122828 64.653340 BFGS: 144 16:46:44 -620.522963 64.983030 BFGS: 145 16:46:44 -620.928050 65.345960 BFGS: 146 16:46:44 -621.339664 65.541232 BFGS: 147 16:46:44 -621.759603 66.097382 BFGS: 148 16:46:44 -622.093625 61.554537 BFGS: 149 16:46:44 -622.539282 61.805099 BFGS: 150 16:46:44 -622.994348 61.956281 BFGS: 151 16:46:44 -623.473006 62.326724 BFGS: 152 16:46:44 -623.964035 63.408902 BFGS: 153 16:46:44 -624.465132 63.635182 BFGS: 154 16:46:45 -624.973549 63.791213 BFGS: 155 16:46:45 -625.498449 63.946271 BFGS: 156 16:46:45 -626.037906 64.070433 BFGS: 157 16:46:45 -626.593704 64.173360 BFGS: 158 16:46:45 -627.166587 64.250560 BFGS: 159 16:46:45 -627.757696 64.303258 BFGS: 160 16:46:45 -628.368075 64.330492 BFGS: 161 16:46:45 -628.998814 64.332517 BFGS: 162 16:46:45 -629.650984 64.309226 BFGS: 163 16:46:45 -630.325644 64.260993 BFGS: 164 16:46:45 -631.023823 64.188218 BFGS: 165 16:46:45 -631.746514 64.091619 BFGS: 166 16:46:45 -632.494663 63.972052 BFGS: 167 16:46:45 -633.269618 63.820451 BFGS: 168 16:46:46 -634.075749 63.676856 BFGS: 169 16:46:46 -634.913724 63.516161 BFGS: 170 16:46:46 -635.783470 63.341094 BFGS: 171 16:46:46 -636.683224 63.120796 BFGS: 172 16:46:46 -637.610329 62.902668 BFGS: 173 16:46:46 -638.567338 62.654809 BFGS: 174 16:46:46 -639.555436 62.413160 BFGS: 175 16:46:46 -640.577846 62.155255 BFGS: 176 16:46:46 -641.633830 61.903323 BFGS: 177 16:46:46 -642.718513 61.626226 BFGS: 178 16:46:46 -643.834139 61.367313 BFGS: 179 16:46:46 -644.980339 61.091243 BFGS: 180 16:46:46 -646.158347 60.834997 BFGS: 181 16:46:46 -647.367166 60.563016 BFGS: 182 16:46:47 -648.608109 60.292434 BFGS: 183 16:46:47 -649.880632 59.996473 BFGS: 184 16:46:47 -651.189054 59.757198 BFGS: 185 16:46:47 -652.525368 59.520988 BFGS: 186 16:46:47 -653.895126 59.147704 BFGS: 187 16:46:47 -655.301700 58.966426 BFGS: 188 16:46:47 -656.734722 58.749591 BFGS: 189 16:46:47 -658.196735 58.565458 BFGS: 190 16:46:47 -659.690456 58.391425 BFGS: 191 16:46:47 -661.215353 58.252723 BFGS: 192 16:46:47 -662.782890 58.080538 BFGS: 193 16:46:47 -664.429009 58.072991 BFGS: 194 16:46:47 -666.059653 57.931869 BFGS: 195 16:46:48 -667.728332 57.801553 BFGS: 196 16:46:48 -669.417251 57.732126 BFGS: 197 16:46:48 -671.146614 57.596951 BFGS: 198 16:46:48 -672.894009 57.593952 BFGS: 199 16:46:48 -674.688801 57.410786 BFGS: 200 16:46:48 -676.485898 57.621107 BFGS: 201 16:46:48 -677.952197 56.711086 BFGS: 202 16:46:48 -679.268465 54.473535 BFGS: 203 16:46:48 -680.692127 53.274281 BFGS: 204 16:46:48 -682.021854 51.728477 BFGS: 205 16:46:48 -684.169818 53.552142 BFGS: 206 16:46:48 -686.277413 55.668304 BFGS: 207 16:46:48 -688.143562 59.202192 BFGS: 208 16:46:49 -690.345258 56.678559 BFGS: 209 16:46:49 -692.647877 56.451425 BFGS: 210 16:46:49 -694.948927 56.240217 BFGS: 211 16:46:49 -697.248044 56.035107 BFGS: 212 16:46:49 -699.542619 55.835936 BFGS: 213 16:46:49 -701.834707 55.611892 BFGS: 214 16:46:49 -704.030996 55.848611 BFGS: 215 16:46:49 -706.282553 55.248572 BFGS: 216 16:46:49 -708.475674 55.378562 BFGS: 217 16:46:49 -710.728460 54.956715 BFGS: 218 16:46:49 -712.905326 54.919015 BFGS: 219 16:46:49 -715.103924 54.631750 BFGS: 220 16:46:49 -717.229077 54.481725 BFGS: 221 16:46:50 -719.340242 54.296739 BFGS: 222 16:46:50 -721.385253 58.733516 BFGS: 223 16:46:50 -723.385175 62.479647 BFGS: 224 16:46:50 -725.325767 67.974585 BFGS: 225 16:46:50 -727.207606 72.533340 BFGS: 226 16:46:50 -729.036153 78.206386 BFGS: 227 16:46:50 -730.796724 83.599902 BFGS: 228 16:46:50 -732.465317 89.728924 BFGS: 229 16:46:50 -734.063687 95.831593 BFGS: 230 16:46:50 -735.561541 102.557268 BFGS: 231 16:46:50 -736.974435 109.276856 BFGS: 232 16:46:51 -738.283265 116.705652 BFGS: 233 16:46:51 -739.497434 123.977043 BFGS: 234 16:46:51 -740.606356 132.244511 BFGS: 235 16:46:51 -741.621154 139.848700 BFGS: 236 16:46:51 -742.539154 149.233670 BFGS: 237 16:46:51 -743.367753 156.471225 BFGS: 238 16:46:51 -744.128529 167.251093 BFGS: 239 16:46:51 -744.854545 174.924758 BFGS: 240 16:46:51 -745.548871 185.287519 BFGS: 241 16:46:51 -746.319818 194.088896 BFGS: 242 16:46:51 -747.131928 203.431774 BFGS: 243 16:46:51 -748.133809 212.623871 BFGS: 244 16:46:52 -749.228698 221.105357 BFGS: 245 16:46:52 -750.550327 229.816385 BFGS: 246 16:46:52 -752.012046 237.771285 BFGS: 247 16:46:52 -753.675198 245.770821 BFGS: 248 16:46:52 -755.479679 253.220507 BFGS: 249 16:46:52 -757.448185 260.674682 BFGS: 250 16:46:52 -759.538506 267.727258 BFGS: 251 16:46:52 -761.757034 274.788007 BFGS: 252 16:46:52 -764.075805 281.556920 BFGS: 253 16:46:52 -766.493533 288.361883 BFGS: 254 16:46:52 -768.998069 294.949320 BFGS: 255 16:46:53 -771.525230 301.594776 BFGS: 256 16:46:53 -774.159327 308.177258 BFGS: 257 16:46:53 -776.813960 314.813675 BFGS: 258 16:46:53 -779.529578 321.379913 BFGS: 259 16:46:53 -782.276324 328.037160 BFGS: 260 16:46:53 -785.064428 334.618552 BFGS: 261 16:46:53 -787.883447 341.332630 BFGS: 262 16:46:53 -790.733087 347.946002 BFGS: 263 16:46:53 -793.614365 354.748896 BFGS: 264 16:46:53 -796.498186 361.562628 BFGS: 265 16:46:54 -799.406722 368.497041 BFGS: 266 16:46:54 -802.316627 375.434847 BFGS: 267 16:46:54 -805.221676 382.535203 BFGS: 268 16:46:54 -808.171805 389.557485 BFGS: 269 16:46:54 -811.105217 396.788469 BFGS: 270 16:46:54 -814.073255 403.847400 BFGS: 271 16:46:54 -817.063288 411.300721 BFGS: 272 16:46:54 -820.061268 418.327964 BFGS: 273 16:46:55 -823.067099 425.883778 BFGS: 274 16:46:55 -826.104047 432.976183 BFGS: 275 16:46:55 -829.157685 440.533934 BFGS: 276 16:46:55 -832.223109 447.683123 BFGS: 277 16:46:55 -835.319597 455.173256 BFGS: 278 16:46:55 -838.425953 462.337844 BFGS: 279 16:46:55 -841.566861 469.700896 BFGS: 280 16:46:55 -844.724106 476.767443 BFGS: 281 16:46:55 -847.954484 484.025465 BFGS: 282 16:46:55 -851.298081 490.013547 BFGS: 283 16:46:56 -854.839622 497.813920 BFGS: 284 16:46:56 -858.404469 509.864470 BFGS: 285 16:46:56 -862.143542 515.243620 BFGS: 286 16:46:56 -866.110200 520.137900 BFGS: 287 16:46:56 -870.409900 524.052022 BFGS: 288 16:46:56 -874.902863 527.692785 BFGS: 289 16:46:56 -879.608485 531.046594 BFGS: 290 16:46:56 -884.484233 534.375194 BFGS: 291 16:46:56 -889.582536 537.542516 BFGS: 292 16:46:57 -894.973418 540.355796 BFGS: 293 16:46:57 -900.788349 542.672409 BFGS: 294 16:46:57 -907.066184 544.078022 BFGS: 295 16:46:57 -913.794008 545.042855 BFGS: 296 16:46:57 -921.110458 545.013982 BFGS: 297 16:46:57 -929.114243 544.053266 BFGS: 298 16:46:57 -938.161572 541.142982 BFGS: 299 16:46:57 -948.446762 535.485918 BFGS: 300 16:46:57 -959.672631 526.111475 BFGS: 301 16:46:57 -967.027302 522.504544 BFGS: 302 16:46:58 -972.200053 523.433889 BFGS: 303 16:46:58 -976.236599 526.807947 BFGS: 304 16:46:58 -979.731833 531.138872 BFGS: 305 16:46:58 -982.755959 536.297945 BFGS: 306 16:46:58 -985.543348 541.699614 BFGS: 307 16:46:58 -987.933028 547.553493 BFGS: 308 16:46:58 -990.302281 553.554166 BFGS: 309 16:46:58 -992.185982 559.162786 BFGS: 310 16:46:58 -994.397101 566.474749 BFGS: 311 16:46:59 -995.933081 571.519801 BFGS: 312 16:46:59 -997.658222 578.639012 BFGS: 313 16:46:59 -999.434174 583.722834 BFGS: 314 16:46:59 -1001.224707 590.276430 BFGS: 315 16:46:59 -1003.486078 593.888497 BFGS: 316 16:46:59 -1005.713778 600.227743 BFGS: 317 16:46:59 -1008.426572 602.384431 BFGS: 318 16:46:59 -1011.122047 606.603332 BFGS: 319 16:47:00 -1014.329980 608.058569 BFGS: 320 16:47:00 -1017.567487 610.362700 BFGS: 321 16:47:00 -1021.237234 611.220726 BFGS: 322 16:47:00 -1024.964519 612.269705 BFGS: 323 16:47:00 -1029.070434 612.242756 BFGS: 324 16:47:00 -1033.146565 612.739299 BFGS: 325 16:47:00 -1037.661448 611.809452 BFGS: 326 16:47:00 -1042.058861 611.703389 BFGS: 327 16:47:00 -1046.827612 610.506958 BFGS: 328 16:47:01 -1051.592518 609.333071 BFGS: 329 16:47:01 -1056.596101 607.658240 BFGS: 330 16:47:01 -1061.621980 605.996072 BFGS: 331 16:47:01 -1066.891349 603.631594 BFGS: 332 16:47:01 -1072.160958 601.375923 BFGS: 333 16:47:01 -1077.653661 598.483617 BFGS: 334 16:47:01 -1083.008012 596.259797 BFGS: 335 16:47:01 -1088.783454 592.376078 BFGS: 336 16:47:02 -1094.381470 589.233070 BFGS: 337 16:47:02 -1100.280879 585.016690 BFGS: 338 16:47:02 -1106.110206 580.948840 BFGS: 339 16:47:02 -1112.151695 576.097798 BFGS: 340 16:47:02 -1118.135637 571.319137 BFGS: 341 16:47:02 -1124.322934 565.745258 BFGS: 342 16:47:02 -1130.452944 560.081073 BFGS: 343 16:47:03 -1136.762656 553.519650 BFGS: 344 16:47:03 -1143.033405 546.702890 BFGS: 345 16:47:03 -1149.463058 538.999845 BFGS: 346 16:47:03 -1155.844525 531.007367 BFGS: 347 16:47:03 -1162.344934 522.091027 BFGS: 348 16:47:03 -1168.792607 512.843448 BFGS: 349 16:47:03 -1175.248659 502.954142 BFGS: 350 16:47:03 -1181.802585 491.891125 BFGS: 351 16:47:04 -1188.193769 480.738730 BFGS: 352 16:47:04 -1194.698003 468.162780 BFGS: 353 16:47:04 -1201.035677 455.279288 BFGS: 354 16:47:04 -1207.449335 440.972187 BFGS: 355 16:47:04 -1213.579967 426.657946 BFGS: 356 16:47:04 -1219.889177 410.274414 BFGS: 357 16:47:04 -1225.633178 394.788954 BFGS: 358 16:47:04 -1231.841699 375.908489 BFGS: 359 16:47:05 -1236.959558 360.450754 BFGS: 360 16:47:05 -1242.946334 339.228431 BFGS: 361 16:47:05 -1247.478546 322.173209 BFGS: 362 16:47:05 -1252.551866 300.180025 BFGS: 363 16:47:05 -1256.605829 279.808235 BFGS: 364 16:47:05 -1260.579450 256.356560 BFGS: 365 16:47:05 -1263.815635 231.542004 BFGS: 366 16:47:05 -1265.880393 211.456031 BFGS: 367 16:47:06 -1267.254900 192.108593 BFGS: 368 16:47:06 -1268.019819 179.756239 BFGS: 369 16:47:06 -1268.638230 168.655589 BFGS: 370 16:47:06 -1269.202248 167.299913 BFGS: 371 16:47:06 -1269.726906 170.876580 BFGS: 372 16:47:06 -1270.043521 181.126107 BFGS: 373 16:47:06 -1270.106956 185.683787 BFGS: 374 16:47:06 -1270.136756 188.604203 BFGS: 375 16:47:07 -1270.149171 190.625921 BFGS: 376 16:47:07 -1270.153851 191.489309 BFGS: 377 16:47:07 -1270.156283 192.528803 BFGS: 378 16:47:07 -1270.156896 192.657620 BFGS: 379 16:47:07 -1270.159891 193.046496 BFGS: 380 16:47:07 -1270.168256 193.634093 BFGS: 381 16:47:07 -1270.189929 194.568128 BFGS: 382 16:47:07 -1270.247135 196.017565 BFGS: 383 16:47:08 -1270.397059 198.256497 BFGS: 384 16:47:08 -1270.791375 201.644685 BFGS: 385 16:47:08 -1271.714464 208.302862 BFGS: 386 16:47:08 -1273.230377 213.801815 BFGS: 387 16:47:08 -1275.560482 217.862870 BFGS: 388 16:47:08 -1278.789325 220.281997 BFGS: 389 16:47:08 -1282.983727 220.974389 BFGS: 390 16:47:08 -1288.337847 219.729752 BFGS: 391 16:47:09 -1293.758390 216.956179 BFGS: 392 16:47:09 -1299.001911 213.171148 BFGS: 393 16:47:09 -1304.107494 208.712636 BFGS: 394 16:47:09 -1309.115009 203.737931 BFGS: 395 16:47:09 -1314.031478 198.388068 BFGS: 396 16:47:09 -1318.856038 192.767665 BFGS: 397 16:47:09 -1323.583502 186.959008 BFGS: 398 16:47:09 -1328.207039 181.027405 BFGS: 399 16:47:10 -1332.719723 175.025058 BFGS: 400 16:47:10 -1337.115202 168.993820 BFGS: 401 16:47:10 -1341.388148 162.967017 BFGS: 402 16:47:10 -1345.534363 156.971005 BFGS: 403 16:47:10 -1349.550773 151.026412 BFGS: 404 16:47:10 -1353.435324 145.149207 BFGS: 405 16:47:10 -1357.186844 139.351594 BFGS: 406 16:47:10 -1360.805109 133.642767 BFGS: 407 16:47:11 -1364.282593 128.053522 BFGS: 408 16:47:11 -1367.634035 122.547486 BFGS: 409 16:47:11 -1370.854562 117.139733 BFGS: 410 16:47:11 -1373.945411 111.836204 BFGS: 411 16:47:11 -1376.896913 106.673103 BFGS: 412 16:47:11 -1379.729483 101.600459 BFGS: 413 16:47:11 -1382.438527 96.625994 BFGS: 414 16:47:12 -1385.024882 91.756264 BFGS: 415 16:47:12 -1387.489743 86.993230 BFGS: 416 16:47:12 -1389.834886 82.336887 BFGS: 417 16:47:12 -1392.062489 77.823856 BFGS: 418 16:47:12 -1394.170243 73.418972 BFGS: 419 16:47:12 -1396.164883 69.088330 BFGS: 420 16:47:12 -1398.051790 64.833679 BFGS: 421 16:47:12 -1399.815047 60.850414 BFGS: 422 16:47:13 -1401.485231 56.825579 BFGS: 423 16:47:13 -1403.050097 52.928877 BFGS: 424 16:47:13 -1404.513678 49.082615 BFGS: 425 16:47:13 -1405.874802 45.329430 BFGS: 426 16:47:13 -1407.134997 41.670079 BFGS: 427 16:47:13 -1408.288652 38.177362 BFGS: 428 16:47:13 -1409.351625 34.718898 BFGS: 429 16:47:13 -1410.320492 31.338151 BFGS: 430 16:47:14 -1411.196926 28.040869 BFGS: 431 16:47:14 -1411.979054 24.885596 BFGS: 432 16:47:14 -1412.672717 21.766777 BFGS: 433 16:47:14 -1413.277504 18.722887 BFGS: 434 16:47:14 -1413.794827 15.755627 BFGS: 435 16:47:14 -1414.224275 12.891761 BFGS: 436 16:47:14 -1414.569429 10.083978 BFGS: 437 16:47:14 -1414.831914 7.333640 BFGS: 438 16:47:15 -1415.011887 4.728018 BFGS: 439 16:47:15 -1415.110000 2.046344 BFGS: 440 16:47:15 -1415.129121 0.297194 BFGS: 441 16:47:15 -1415.129247 0.167004 BFGS: 442 16:47:15 -1415.129322 0.138919 BFGS: 443 16:47:15 -1415.129342 0.117085 BFGS: 444 16:47:15 -1415.129355 0.074491 BFGS: 445 16:47:15 -1415.129363 0.029196 BFGS: 446 16:47:16 -1415.129366 0.010388 BFGS: 447 16:47:16 -1415.129367 0.004173 BFGS: 448 16:47:16 -1415.129367 0.001928 BFGS: 449 16:47:16 -1415.129367 0.001134 BFGS: 450 16:47:16 -1415.129367 0.000341 BFGS: 451 16:47:16 -1415.129367 0.000047 BFGS: 452 16:47:16 -1415.129367 0.000004 BFGS: 453 16:47:16 -1415.129367 0.000001 BFGS: 454 16:47:17 -1415.129367 0.000000 BFGS: 455 16:47:17 -1415.129367 0.000000 BFGS: 456 16:47:17 -1415.129367 0.000000 BFGS: 457 16:47:17 -1415.129367 0.000000 Minimization converged after 457 steps. Maximum force component: 2.8052281657521254e-09 eV/Angstrom Maximum stress component: 1.5023432551152618e-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'] basis = [[0.00000000e+00 8.97136174e-30 5.18013344e-01] [0.00000000e+00 1.01731947e-16 4.81986656e-01] [6.66666667e-01 3.33333333e-01 8.51346677e-01] [6.66666667e-01 3.33333333e-01 8.15319990e-01] [3.33333333e-01 6.66666667e-01 1.84680010e-01] [3.33333333e-01 6.66666667e-01 1.48653323e-01] [7.38768470e-18 1.05181482e-29 6.15322037e-01] [0.00000000e+00 1.01731947e-16 3.84677963e-01] [6.66666667e-01 3.33333333e-01 9.48655371e-01] [6.66666667e-01 3.33333333e-01 7.18011296e-01] [3.33333333e-01 6.66666667e-01 2.81988704e-01] [3.33333333e-01 6.66666667e-01 5.13446293e-02] [1.17652012e-17 1.67052943e-29 6.51348068e-01] [0.00000000e+00 1.01731947e-16 3.48651932e-01] [6.66666667e-01 3.33333333e-01 9.84681401e-01] [6.66666667e-01 3.33333333e-01 6.81985265e-01] [3.33333333e-01 6.66666667e-01 3.18014735e-01] [3.33333333e-01 6.66666667e-01 1.53185987e-02] [0.00000000e+00 2.96983009e-29 8.81986774e-01] [0.00000000e+00 2.55219774e-30 1.18013226e-01] [6.66666667e-01 3.33333333e-01 2.15320107e-01] [6.66666667e-01 3.33333333e-01 4.51346559e-01] [3.33333333e-01 6.66666667e-01 5.48653441e-01] [3.33333333e-01 6.66666667e-01 7.84679893e-01] [0.00000000e+00 3.15544447e-29 9.18015287e-01] [0.00000000e+00 1.12142022e-30 8.19847129e-02] [6.66666667e-01 3.33333333e-01 2.51348620e-01] [6.66666667e-01 3.33333333e-01 4.15318046e-01] [3.33333333e-01 6.66666667e-01 5.84681954e-01] [3.33333333e-01 6.66666667e-01 7.48651380e-01]] cellpar = Cell([[1.4722427885834242, 3.255474257742213e-16, -3.4900597717291135e-15], [-0.7361213942917116, 1.2749996554516618, 2.0191747461275524e-15], [-2.6250025098984004e-14, 4.857323170328883e-15, 39.74876624939628]]) forces = [[ 8.95359766e-26 -1.65471074e-26 -1.35584965e-10] [-8.95318472e-26 1.65828691e-26 1.35584965e-10] [ 8.95648824e-26 -1.65828691e-26 -1.35584965e-10] [-8.95194590e-26 1.65757167e-26 1.35584965e-10] [ 8.95339119e-26 -1.65578359e-26 -1.35584965e-10] [-8.95607530e-26 1.65828691e-26 1.35584965e-10] [-1.74216517e-25 3.22450636e-26 2.63811395e-10] [ 1.74206193e-25 -3.22307589e-26 -2.63811395e-10] [-1.74215484e-25 3.22450636e-26 2.63811395e-10] [ 1.74208258e-25 -3.22307589e-26 -2.63811395e-10] [-1.74210322e-25 3.22379113e-26 2.63811395e-10] [ 1.74202709e-25 -3.22236066e-26 -2.63811395e-10] [-1.85256018e-24 3.42793419e-25 2.80522817e-09] [ 1.85255398e-24 -3.42793419e-25 -2.80522817e-09] [-1.85255398e-24 3.42793419e-25 2.80522817e-09] [ 1.85256018e-24 -3.42779114e-25 -2.80522817e-09] [-1.85256018e-24 3.42786266e-25 2.80522817e-09] [ 1.85254573e-24 -3.42786266e-25 -2.80522817e-09] [-1.86551512e-25 3.45068470e-26 2.82495758e-10] [ 1.86547383e-25 -3.45068470e-26 -2.82495758e-10] [-1.86545318e-25 3.45104232e-26 2.82495758e-10] [ 1.86534995e-25 -3.45068470e-26 -2.82495758e-10] [-1.86551512e-25 3.45068470e-26 2.82495758e-10] [ 1.86534995e-25 -3.45068470e-26 -2.82495758e-10] [ 7.01469656e-25 -1.29811306e-25 -1.06216336e-09] [-7.01467333e-25 1.29818459e-25 1.06216336e-09] [ 7.01459332e-25 -1.29804154e-25 -1.06216336e-09] [-7.01469656e-25 1.29811306e-25 1.06216336e-09] [ 7.01457268e-25 -1.29797002e-25 -1.06216336e-09] [-7.01465526e-25 1.29811306e-25 1.06216336e-09]] stress = [ 1.01736316e-10 1.01736316e-10 -1.50234326e-10 -1.85784183e-26 -2.22364144e-25 -1.33085916e-25] energy per atom = -47.170978895547904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0