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 15:52:27 -545.588649 16.988195 BFGS: 1 15:52:27 -548.089101 16.289483 BFGS: 2 15:52:28 -550.499603 16.106311 BFGS: 3 15:52:28 -552.823278 15.655732 BFGS: 4 15:52:29 -555.155225 15.466417 BFGS: 5 15:52:29 -557.426640 15.139877 BFGS: 6 15:52:29 -559.664492 14.840713 BFGS: 7 15:52:29 -561.865694 14.535804 BFGS: 8 15:52:29 -564.017205 14.193712 BFGS: 9 15:52:29 -566.117777 13.851039 BFGS: 10 15:52:29 -568.163771 13.499760 BFGS: 11 15:52:29 -570.158204 13.143354 BFGS: 12 15:52:30 -572.096836 12.745174 BFGS: 13 15:52:30 -573.973755 12.333964 BFGS: 14 15:52:30 -575.785751 11.916429 BFGS: 15 15:52:31 -577.530485 11.480121 BFGS: 16 15:52:31 -579.205010 11.027199 BFGS: 17 15:52:32 -580.806653 10.554698 BFGS: 18 15:52:32 -582.332466 10.064978 BFGS: 19 15:52:32 -583.779625 9.554857 BFGS: 20 15:52:32 -585.145131 9.027337 BFGS: 21 15:52:32 -586.426099 8.478390 BFGS: 22 15:52:32 -587.619508 7.912760 BFGS: 23 15:52:32 -588.722511 7.324051 BFGS: 24 15:52:32 -589.732141 6.721508 BFGS: 25 15:52:33 -590.656427 6.193882 BFGS: 26 15:52:33 -591.477907 5.565164 BFGS: 27 15:52:33 -592.204010 4.932885 BFGS: 28 15:52:33 -592.833254 4.308201 BFGS: 29 15:52:34 -593.360487 3.571534 BFGS: 30 15:52:34 -593.782516 2.966709 BFGS: 31 15:52:34 -594.104505 2.173370 BFGS: 32 15:52:35 -594.326527 1.550098 BFGS: 33 15:52:35 -594.453510 0.839346 BFGS: 34 15:52:35 -594.503241 0.903124 BFGS: 35 15:52:36 -594.520337 1.188200 BFGS: 36 15:52:36 -594.573854 1.688273 BFGS: 37 15:52:36 -594.634018 2.219860 BFGS: 38 15:52:37 -594.740841 2.813514 BFGS: 39 15:52:37 -594.826495 3.491901 BFGS: 40 15:52:38 -594.896520 4.304262 BFGS: 41 15:52:38 -595.005637 3.192662 BFGS: 42 15:52:38 -595.179822 3.174541 BFGS: 43 15:52:39 -595.353122 3.533556 BFGS: 44 15:52:39 -595.510264 4.449804 BFGS: 45 15:52:39 -595.812479 4.053522 BFGS: 46 15:52:39 -596.030799 4.027672 BFGS: 47 15:52:40 -596.232907 4.124516 BFGS: 48 15:52:40 -596.438326 4.240954 BFGS: 49 15:52:41 -596.648042 4.371524 BFGS: 50 15:52:41 -596.860050 4.504251 BFGS: 51 15:52:41 -597.072920 4.713168 BFGS: 52 15:52:41 -597.286085 5.571947 BFGS: 53 15:52:42 -597.499185 6.433840 BFGS: 54 15:52:42 -597.711927 7.298224 BFGS: 55 15:52:42 -597.924555 8.134115 BFGS: 56 15:52:43 -598.137284 8.886424 BFGS: 57 15:52:43 -598.350142 9.710530 BFGS: 58 15:52:43 -598.562875 10.554154 BFGS: 59 15:52:43 -598.774716 11.386761 BFGS: 60 15:52:43 -598.988065 12.271930 BFGS: 61 15:52:43 -599.199744 13.096715 BFGS: 62 15:52:43 -599.410468 13.952784 BFGS: 63 15:52:43 -599.619271 14.786131 BFGS: 64 15:52:43 -599.826448 15.622195 BFGS: 65 15:52:44 -600.031868 16.453382 BFGS: 66 15:52:44 -600.235502 17.282232 BFGS: 67 15:52:44 -600.437327 18.106868 BFGS: 68 15:52:44 -600.637333 18.928054 BFGS: 69 15:52:44 -600.835535 19.744752 BFGS: 70 15:52:44 -601.031956 20.557296 BFGS: 71 15:52:44 -601.226644 21.364979 BFGS: 72 15:52:44 -601.419656 22.167956 BFGS: 73 15:52:44 -601.611069 22.965703 BFGS: 74 15:52:45 -601.800976 23.758293 BFGS: 75 15:52:45 -601.989482 24.545319 BFGS: 76 15:52:45 -602.176710 25.326821 BFGS: 77 15:52:46 -602.362795 26.102471 BFGS: 78 15:52:46 -602.547886 26.872305 BFGS: 79 15:52:46 -602.732142 27.636053 BFGS: 80 15:52:46 -602.915738 28.393759 BFGS: 81 15:52:46 -603.098857 29.145198 BFGS: 82 15:52:47 -603.281691 29.890436 BFGS: 83 15:52:47 -603.465138 30.629281 BFGS: 84 15:52:47 -603.647787 31.349813 BFGS: 85 15:52:47 -603.831566 32.078873 BFGS: 86 15:52:47 -604.015439 32.808470 BFGS: 87 15:52:48 -604.200223 33.508659 BFGS: 88 15:52:48 -604.385844 34.231822 BFGS: 89 15:52:48 -604.572747 34.915426 BFGS: 90 15:52:48 -604.760970 35.628809 BFGS: 91 15:52:49 -604.950927 36.296741 BFGS: 92 15:52:49 -605.142648 37.000722 BFGS: 93 15:52:49 -605.336557 37.652600 BFGS: 94 15:52:49 -605.532651 38.348108 BFGS: 95 15:52:49 -605.731374 38.983519 BFGS: 96 15:52:49 -605.932673 39.671410 BFGS: 97 15:52:49 -606.137015 40.290337 BFGS: 98 15:52:49 -606.344293 40.970947 BFGS: 99 15:52:50 -606.554997 41.574203 BFGS: 100 15:52:50 -606.768966 42.246905 BFGS: 101 15:52:51 -606.986702 42.836424 BFGS: 102 15:52:51 -607.208009 43.499510 BFGS: 103 15:52:51 -607.433381 44.078109 BFGS: 104 15:52:52 -607.662608 44.729339 BFGS: 105 15:52:52 -607.896154 45.299851 BFGS: 106 15:52:52 -608.133815 45.937418 BFGS: 107 15:52:53 -608.376004 46.501810 BFGS: 108 15:52:53 -608.622537 47.124945 BFGS: 109 15:52:53 -608.873764 47.684050 BFGS: 110 15:52:53 -609.129523 48.292963 BFGS: 111 15:52:54 -609.390903 48.825395 BFGS: 112 15:52:54 -609.655975 49.428099 BFGS: 113 15:52:54 -609.925596 49.978741 BFGS: 114 15:52:54 -610.199930 50.559972 BFGS: 115 15:52:54 -610.479122 51.103450 BFGS: 116 15:52:55 -610.763359 51.672573 BFGS: 117 15:52:55 -611.051506 52.232243 BFGS: 118 15:52:55 -611.344450 52.756038 BFGS: 119 15:52:55 -611.642569 53.311948 BFGS: 120 15:52:55 -611.945379 53.835736 BFGS: 121 15:52:55 -612.253100 54.378875 BFGS: 122 15:52:55 -612.565567 54.896340 BFGS: 123 15:52:55 -612.882824 55.428506 BFGS: 124 15:52:55 -613.204816 55.937522 BFGS: 125 15:52:56 -613.531494 56.459704 BFGS: 126 15:52:56 -613.862846 56.959056 BFGS: 127 15:52:56 -614.198770 57.471617 BFGS: 128 15:52:57 -614.539266 57.960325 BFGS: 129 15:52:57 -614.884201 58.463294 BFGS: 130 15:52:57 -615.233573 58.940352 BFGS: 131 15:52:57 -615.587226 59.433553 BFGS: 132 15:52:57 -615.945153 59.897818 BFGS: 133 15:52:57 -616.307208 60.380881 BFGS: 134 15:52:57 -616.673018 60.826893 BFGS: 135 15:52:57 -617.043082 61.301009 BFGS: 136 15:52:57 -617.416664 61.737870 BFGS: 137 15:52:57 -617.793994 62.194569 BFGS: 138 15:52:57 -618.174724 62.617527 BFGS: 139 15:52:57 -618.558752 63.058140 BFGS: 140 15:52:58 -618.945726 63.465512 BFGS: 141 15:52:58 -619.334897 63.882820 BFGS: 142 15:52:58 -619.727189 64.256045 BFGS: 143 15:52:58 -620.122828 64.653340 BFGS: 144 15:52:59 -620.522963 64.983030 BFGS: 145 15:52:59 -620.928050 65.345960 BFGS: 146 15:52:59 -621.339664 65.541232 BFGS: 147 15:52:59 -621.759603 66.097382 BFGS: 148 15:53:00 -622.093625 61.554537 BFGS: 149 15:53:00 -622.539282 61.805098 BFGS: 150 15:53:00 -622.994348 61.956281 BFGS: 151 15:53:01 -623.473006 62.326722 BFGS: 152 15:53:01 -623.964035 63.408958 BFGS: 153 15:53:01 -624.465133 63.635245 BFGS: 154 15:53:01 -624.973550 63.791272 BFGS: 155 15:53:01 -625.498451 63.946331 BFGS: 156 15:53:01 -626.037908 64.070491 BFGS: 157 15:53:01 -626.593707 64.173418 BFGS: 158 15:53:01 -627.166591 64.250616 BFGS: 159 15:53:01 -627.757701 64.303314 BFGS: 160 15:53:01 -628.368080 64.330547 BFGS: 161 15:53:02 -628.998820 64.332571 BFGS: 162 15:53:02 -629.650991 64.309279 BFGS: 163 15:53:02 -630.325652 64.261045 BFGS: 164 15:53:02 -631.023831 64.188269 BFGS: 165 15:53:02 -631.746523 64.091670 BFGS: 166 15:53:02 -632.494673 63.972102 BFGS: 167 15:53:02 -633.269628 63.820500 BFGS: 168 15:53:03 -634.075761 63.676904 BFGS: 169 15:53:03 -634.913737 63.516208 BFGS: 170 15:53:03 -635.783483 63.341141 BFGS: 171 15:53:03 -636.683238 63.120842 BFGS: 172 15:53:04 -637.610344 62.902713 BFGS: 173 15:53:04 -638.567354 62.654854 BFGS: 174 15:53:04 -639.555452 62.413205 BFGS: 175 15:53:04 -640.577863 62.155299 BFGS: 176 15:53:04 -641.633849 61.903367 BFGS: 177 15:53:04 -642.718532 61.626269 BFGS: 178 15:53:04 -643.834159 61.367356 BFGS: 179 15:53:04 -644.980360 61.091286 BFGS: 180 15:53:04 -646.158369 60.835039 BFGS: 181 15:53:05 -647.367189 60.563059 BFGS: 182 15:53:05 -648.608133 60.292476 BFGS: 183 15:53:05 -649.880657 59.996515 BFGS: 184 15:53:05 -651.189079 59.757240 BFGS: 185 15:53:05 -652.525394 59.521029 BFGS: 186 15:53:05 -653.895154 59.147745 BFGS: 187 15:53:05 -655.301728 58.966468 BFGS: 188 15:53:05 -656.734751 58.749632 BFGS: 189 15:53:05 -658.196766 58.565499 BFGS: 190 15:53:05 -659.690487 58.391465 BFGS: 191 15:53:05 -661.215385 58.252764 BFGS: 192 15:53:05 -662.782924 58.080579 BFGS: 193 15:53:05 -664.429043 58.073031 BFGS: 194 15:53:05 -666.059689 57.931911 BFGS: 195 15:53:05 -667.728369 57.801592 BFGS: 196 15:53:06 -669.417289 57.732169 BFGS: 197 15:53:06 -671.146652 57.596988 BFGS: 198 15:53:06 -672.894050 57.594000 BFGS: 199 15:53:06 -674.688841 57.410810 BFGS: 200 15:53:06 -676.485940 57.621219 BFGS: 201 15:53:06 -677.949353 56.740577 BFGS: 202 15:53:06 -679.688339 55.699198 BFGS: 203 15:53:06 -681.443108 55.462347 BFGS: 204 15:53:06 -683.412509 55.683286 BFGS: 205 15:53:06 -685.266353 55.328282 BFGS: 206 15:53:06 -687.555277 56.906043 BFGS: 207 15:53:06 -689.605521 57.399449 BFGS: 208 15:53:06 -691.604318 57.353085 BFGS: 209 15:53:06 -693.529882 57.579708 BFGS: 210 15:53:07 -695.697543 57.727463 BFGS: 211 15:53:07 -697.926597 57.178046 BFGS: 212 15:53:07 -700.326469 56.847737 BFGS: 213 15:53:07 -702.801670 56.271090 BFGS: 214 15:53:07 -705.516579 56.136516 BFGS: 215 15:53:07 -708.353040 55.473898 BFGS: 216 15:53:07 -711.441074 55.018819 BFGS: 217 15:53:07 -714.756949 54.104548 BFGS: 218 15:53:07 -718.075766 53.433887 BFGS: 219 15:53:07 -721.522510 52.390783 BFGS: 220 15:53:07 -724.935427 51.626662 BFGS: 221 15:53:07 -728.406129 50.755971 BFGS: 222 15:53:07 -731.786087 50.365110 BFGS: 223 15:53:08 -735.196526 50.024393 BFGS: 224 15:53:08 -738.540185 50.138455 BFGS: 225 15:53:08 -741.910539 54.146226 BFGS: 226 15:53:08 -745.327944 59.236940 BFGS: 227 15:53:08 -748.851731 63.536355 BFGS: 228 15:53:08 -752.412731 67.399800 BFGS: 229 15:53:08 -756.091416 70.560976 BFGS: 230 15:53:08 -760.024988 73.128368 BFGS: 231 15:53:08 -764.251334 75.007373 BFGS: 232 15:53:08 -768.724167 76.477433 BFGS: 233 15:53:08 -773.508845 77.375786 BFGS: 234 15:53:09 -778.543064 77.999825 BFGS: 235 15:53:09 -783.882445 78.150443 BFGS: 236 15:53:09 -789.492745 78.116803 BFGS: 237 15:53:09 -795.392800 77.776806 BFGS: 238 15:53:09 -801.581316 77.282343 BFGS: 239 15:53:09 -808.078056 76.556708 BFGS: 240 15:53:09 -814.806300 75.712030 BFGS: 241 15:53:09 -821.756604 74.715308 BFGS: 242 15:53:09 -828.874530 73.655034 BFGS: 243 15:53:09 -836.075095 72.514763 BFGS: 244 15:53:09 -843.207110 71.489145 BFGS: 245 15:53:09 -850.137150 70.618139 BFGS: 246 15:53:09 -856.514289 70.317419 BFGS: 247 15:53:10 -863.256829 69.599521 BFGS: 248 15:53:10 -869.164521 69.782715 BFGS: 249 15:53:10 -874.611916 70.562871 BFGS: 250 15:53:10 -879.720462 71.789449 BFGS: 251 15:53:10 -884.537095 73.413597 BFGS: 252 15:53:10 -889.093027 75.376967 BFGS: 253 15:53:10 -893.414924 77.697506 BFGS: 254 15:53:10 -897.539073 80.296703 BFGS: 255 15:53:10 -901.484680 83.174504 BFGS: 256 15:53:10 -905.293652 86.234813 BFGS: 257 15:53:11 -908.988726 89.437329 BFGS: 258 15:53:11 -912.595870 92.758704 BFGS: 259 15:53:11 -916.128144 96.155839 BFGS: 260 15:53:11 -919.604011 99.725589 BFGS: 261 15:53:11 -923.036718 103.226414 BFGS: 262 15:53:11 -926.451710 107.012152 BFGS: 263 15:53:11 -929.839278 110.435337 BFGS: 264 15:53:11 -933.232153 114.593968 BFGS: 265 15:53:12 -936.605348 117.865052 BFGS: 266 15:53:12 -940.001109 122.091384 BFGS: 267 15:53:12 -943.404143 125.626490 BFGS: 268 15:53:12 -946.845024 129.669192 BFGS: 269 15:53:12 -950.325773 133.356153 BFGS: 270 15:53:12 -953.840687 137.427595 BFGS: 271 15:53:12 -957.404524 141.160583 BFGS: 272 15:53:12 -961.020166 145.262498 BFGS: 273 15:53:12 -964.684037 148.928739 BFGS: 274 15:53:12 -968.395805 153.052388 BFGS: 275 15:53:13 -972.170761 156.818888 BFGS: 276 15:53:13 -976.002105 160.816443 BFGS: 277 15:53:13 -979.905282 164.689613 BFGS: 278 15:53:13 -983.871739 168.599232 BFGS: 279 15:53:13 -987.915760 172.543187 BFGS: 280 15:53:13 -992.017140 176.411583 BFGS: 281 15:53:13 -996.201372 180.381945 BFGS: 282 15:53:13 -1000.440371 184.066654 BFGS: 283 15:53:14 -1004.757948 188.249229 BFGS: 284 15:53:14 -1009.128928 191.669262 BFGS: 285 15:53:14 -1013.574380 196.041670 BFGS: 286 15:53:14 -1018.053852 199.518897 BFGS: 287 15:53:14 -1022.625510 203.577178 BFGS: 288 15:53:14 -1027.225830 207.249485 BFGS: 289 15:53:14 -1031.928923 211.056739 BFGS: 290 15:53:14 -1036.662332 214.692028 BFGS: 291 15:53:14 -1041.474553 218.487855 BFGS: 292 15:53:14 -1046.331796 222.008730 BFGS: 293 15:53:14 -1051.260955 225.672894 BFGS: 294 15:53:15 -1056.222585 229.123979 BFGS: 295 15:53:15 -1061.262467 232.705795 BFGS: 296 15:53:15 -1066.328076 235.971269 BFGS: 297 15:53:15 -1071.467375 239.495482 BFGS: 298 15:53:15 -1076.637882 242.508541 BFGS: 299 15:53:15 -1081.864610 245.911066 BFGS: 300 15:53:15 -1087.138465 248.636464 BFGS: 301 15:53:15 -1092.442643 251.882193 BFGS: 302 15:53:15 -1097.826908 254.232166 BFGS: 303 15:53:15 -1103.186020 257.327893 BFGS: 304 15:53:15 -1108.690254 259.119396 BFGS: 305 15:53:16 -1114.073303 262.196824 BFGS: 306 15:53:16 -1119.699892 263.323791 BFGS: 307 15:53:16 -1125.124255 266.006774 BFGS: 308 15:53:16 -1130.794596 266.889471 BFGS: 309 15:53:16 -1136.312086 268.681441 BFGS: 310 15:53:16 -1142.005894 269.307569 BFGS: 311 15:53:16 -1147.611869 270.185875 BFGS: 312 15:53:16 -1153.358198 270.175835 BFGS: 313 15:53:17 -1159.020881 270.295239 BFGS: 314 15:53:17 -1164.816084 269.219972 BFGS: 315 15:53:17 -1170.540011 268.310176 BFGS: 316 15:53:17 -1176.351096 265.868605 BFGS: 317 15:53:17 -1182.152985 263.474132 BFGS: 318 15:53:17 -1187.986396 259.256066 BFGS: 319 15:53:17 -1193.887482 254.713339 BFGS: 320 15:53:18 -1199.764986 248.040652 BFGS: 321 15:53:18 -1205.812321 240.332443 BFGS: 322 15:53:18 -1211.831939 229.362860 BFGS: 323 15:53:18 -1218.109779 217.090757 BFGS: 324 15:53:18 -1224.474540 198.942181 BFGS: 325 15:53:18 -1231.384181 177.453579 BFGS: 326 15:53:18 -1239.053963 146.985689 BFGS: 327 15:53:18 -1248.958160 119.022974 BFGS: 328 15:53:19 -1255.491706 116.200973 BFGS: 329 15:53:19 -1261.698149 113.437504 BFGS: 330 15:53:19 -1267.502314 110.639658 BFGS: 331 15:53:19 -1273.266260 107.895835 BFGS: 332 15:53:19 -1278.763050 105.172540 BFGS: 333 15:53:19 -1284.207558 102.498324 BFGS: 334 15:53:19 -1289.436886 99.858059 BFGS: 335 15:53:20 -1294.583250 97.290730 BFGS: 336 15:53:20 -1299.544199 94.728542 BFGS: 337 15:53:20 -1304.414586 92.239106 BFGS: 338 15:53:20 -1309.123551 89.753929 BFGS: 339 15:53:20 -1313.717279 87.305696 BFGS: 340 15:53:20 -1318.173896 84.926404 BFGS: 341 15:53:21 -1322.515254 82.550059 BFGS: 342 15:53:21 -1326.717758 80.210402 BFGS: 343 15:53:21 -1330.803765 77.906020 BFGS: 344 15:53:21 -1334.763289 75.635937 BFGS: 345 15:53:21 -1338.604511 73.400121 BFGS: 346 15:53:21 -1342.325675 71.197781 BFGS: 347 15:53:21 -1345.930258 69.028605 BFGS: 348 15:53:21 -1349.419090 66.892077 BFGS: 349 15:53:21 -1352.794280 64.787781 BFGS: 350 15:53:22 -1356.057333 62.715286 BFGS: 351 15:53:22 -1359.210020 60.674176 BFGS: 352 15:53:22 -1362.253990 58.664046 BFGS: 353 15:53:22 -1365.190938 56.684502 BFGS: 354 15:53:22 -1368.022536 54.735156 BFGS: 355 15:53:22 -1370.750460 52.815632 BFGS: 356 15:53:22 -1373.376385 50.925561 BFGS: 357 15:53:23 -1375.901980 49.064581 BFGS: 358 15:53:23 -1378.328915 47.232339 BFGS: 359 15:53:23 -1380.658860 45.428489 BFGS: 360 15:53:23 -1382.893481 43.652691 BFGS: 361 15:53:23 -1385.034443 41.904612 BFGS: 362 15:53:23 -1387.083412 40.183924 BFGS: 363 15:53:23 -1389.042051 38.490306 BFGS: 364 15:53:23 -1390.912199 36.842756 BFGS: 365 15:53:24 -1392.693237 35.220292 BFGS: 366 15:53:24 -1394.390489 33.605301 BFGS: 367 15:53:24 -1396.005948 32.016565 BFGS: 368 15:53:24 -1397.539396 30.453484 BFGS: 369 15:53:24 -1398.993322 28.931844 BFGS: 370 15:53:24 -1400.367703 27.434797 BFGS: 371 15:53:24 -1401.667060 25.946587 BFGS: 372 15:53:24 -1402.891844 24.543073 BFGS: 373 15:53:25 -1404.042646 23.102891 BFGS: 374 15:53:25 -1405.123037 21.686300 BFGS: 375 15:53:25 -1406.133040 20.293305 BFGS: 376 15:53:25 -1407.074293 18.923581 BFGS: 377 15:53:25 -1407.948412 17.576828 BFGS: 378 15:53:25 -1408.757246 16.285774 BFGS: 379 15:53:25 -1409.503055 15.016621 BFGS: 380 15:53:25 -1410.187833 14.237858 BFGS: 381 15:53:26 -1410.813037 13.770456 BFGS: 382 15:53:26 -1411.379499 13.298595 BFGS: 383 15:53:26 -1411.888936 12.820996 BFGS: 384 15:53:26 -1412.343150 12.335757 BFGS: 385 15:53:26 -1412.744025 11.840425 BFGS: 386 15:53:26 -1413.093554 11.331846 BFGS: 387 15:53:26 -1413.393902 10.805884 BFGS: 388 15:53:26 -1413.647501 10.504142 BFGS: 389 15:53:27 -1413.857222 10.338228 BFGS: 390 15:53:27 -1414.026725 10.097083 BFGS: 391 15:53:27 -1414.161190 9.752531 BFGS: 392 15:53:27 -1414.269131 9.250387 BFGS: 393 15:53:27 -1414.367353 8.465652 BFGS: 394 15:53:27 -1414.482828 7.233104 BFGS: 395 15:53:27 -1414.668261 5.197990 BFGS: 396 15:53:28 -1414.925104 2.470829 BFGS: 397 15:53:28 -1415.063049 1.568275 BFGS: 398 15:53:28 -1415.119156 0.606638 BFGS: 399 15:53:28 -1415.129190 0.135446 BFGS: 400 15:53:28 -1415.129353 0.047726 BFGS: 401 15:53:28 -1415.129364 0.029880 BFGS: 402 15:53:28 -1415.129366 0.017648 BFGS: 403 15:53:28 -1415.129367 0.005431 BFGS: 404 15:53:29 -1415.129367 0.002494 BFGS: 405 15:53:29 -1415.129367 0.000758 BFGS: 406 15:53:29 -1415.129367 0.000129 BFGS: 407 15:53:29 -1415.129367 0.000035 BFGS: 408 15:53:29 -1415.129367 0.000011 BFGS: 409 15:53:29 -1415.129367 0.000004 BFGS: 410 15:53:29 -1415.129367 0.000002 BFGS: 411 15:53:30 -1415.129367 0.000001 BFGS: 412 15:53:30 -1415.129367 0.000000 BFGS: 413 15:53:30 -1415.129367 0.000000 BFGS: 414 15:53:30 -1415.129367 0.000000 BFGS: 415 15:53:30 -1415.129367 0.000000 BFGS: 416 15:53:30 -1415.129367 0.000000 BFGS: 417 15:53:30 -1415.129367 0.000000 Minimization converged after 417 steps. Maximum force component: 3.4092203769451504e-09 eV/Angstrom Maximum stress component: 1.352530902484547e-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 0.00000000e+00 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 0.00000000e+00 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 0.00000000e+00 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 0.00000000e+00 8.81986774e-01] [0.00000000e+00 0.00000000e+00 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 0.00000000e+00 9.18015287e-01] [0.00000000e+00 0.00000000e+00 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([[1.4722427885828684, 7.36934024048748e-17, -3.1866448346161544e-15], [-0.736121394291434, 1.2749996554511822, 2.2371653373202506e-15], [-2.3726774729953768e-14, 7.46192791894058e-15, 39.748766249414174]]) forces = [[ 9.43241071e-25 -2.96626741e-25 -1.58017012e-09] [-9.43224553e-25 2.96655350e-25 1.58017012e-09] [ 9.43241071e-25 -2.96626741e-25 -1.58017012e-09] [-9.43216295e-25 2.96669655e-25 1.58017012e-09] [ 9.43245200e-25 -2.96619588e-25 -1.58017012e-09] [-9.43220424e-25 2.96662502e-25 1.58017012e-09] [-2.03500820e-24 6.40000105e-25 3.40922038e-09] [ 2.03501439e-24 -6.39996529e-25 -3.40922038e-09] [-2.03501439e-24 6.39996529e-25 3.40922038e-09] [ 2.03499891e-24 -6.39989376e-25 -3.40922038e-09] [-2.03501130e-24 6.40003681e-25 3.40922038e-09] [ 2.03500252e-24 -6.39989376e-25 -3.40922038e-09] [ 8.66920169e-25 -2.72635964e-25 -1.45237423e-09] [-8.66939526e-25 2.72628812e-25 1.45237423e-09] [ 8.66923266e-25 -2.72628812e-25 -1.45237423e-09] [-8.66903652e-25 2.72607355e-25 1.45237423e-09] [ 8.66893070e-25 -2.72621659e-25 -1.45237423e-09] [-8.66934106e-25 2.72635964e-25 1.45237423e-09] [-1.16848548e-24 3.67481653e-25 1.95752927e-09] [ 1.16848341e-24 -3.67485229e-25 -1.95752927e-09] [-1.16847515e-24 3.67485229e-25 1.95752927e-09] [ 1.16850199e-24 -3.67510263e-25 -1.95752927e-09] [-1.16847515e-24 3.67485229e-25 1.95752927e-09] [ 1.16848341e-24 -3.67499534e-25 -1.95752927e-09] [ 1.61213176e-24 -5.07016807e-25 -2.70070146e-09] [-1.61213176e-24 5.07002502e-25 2.70070146e-09] [ 1.61211524e-24 -5.07002502e-25 -2.70070146e-09] [-1.61216479e-24 5.07016807e-25 2.70070146e-09] [ 1.61214827e-24 -5.07031111e-25 -2.70070146e-09] [-1.61214311e-24 5.07009654e-25 2.70070146e-09]] stress = [-1.35253090e-10 -1.35253090e-10 4.27177373e-11 1.37050829e-26 -5.39591454e-27 5.31884409e-27] energy per atom = -47.170978895547854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0