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 15:45:01 -545.588649 16.9882 BFGS: 1 15:45:01 -548.089101 16.2895 BFGS: 2 15:45:01 -550.499603 16.1063 BFGS: 3 15:45:01 -552.823278 15.6557 BFGS: 4 15:45:01 -555.155225 15.4664 BFGS: 5 15:45:01 -557.426640 15.1399 BFGS: 6 15:45:01 -559.664492 14.8407 BFGS: 7 15:45:02 -561.865694 14.5358 BFGS: 8 15:45:02 -564.017205 14.1937 BFGS: 9 15:45:02 -566.117777 13.8510 BFGS: 10 15:45:02 -568.163771 13.4998 BFGS: 11 15:45:02 -570.158204 13.1434 BFGS: 12 15:45:02 -572.096836 12.7452 BFGS: 13 15:45:02 -573.973755 12.3340 BFGS: 14 15:45:02 -575.785751 11.9164 BFGS: 15 15:45:02 -577.530485 11.4801 BFGS: 16 15:45:02 -579.205010 11.0272 BFGS: 17 15:45:02 -580.806653 10.5547 BFGS: 18 15:45:02 -582.332466 10.0650 BFGS: 19 15:45:02 -583.779625 9.5549 BFGS: 20 15:45:03 -585.145131 9.0273 BFGS: 21 15:45:03 -586.426099 8.4784 BFGS: 22 15:45:03 -587.619508 7.9128 BFGS: 23 15:45:03 -588.722511 7.3241 BFGS: 24 15:45:03 -589.732141 6.7215 BFGS: 25 15:45:03 -590.656427 6.1939 BFGS: 26 15:45:03 -591.477907 5.5652 BFGS: 27 15:45:03 -592.204010 4.9329 BFGS: 28 15:45:03 -592.833254 4.3082 BFGS: 29 15:45:03 -593.360487 3.5715 BFGS: 30 15:45:03 -593.782516 2.9667 BFGS: 31 15:45:03 -594.104505 2.1734 BFGS: 32 15:45:03 -594.326527 1.5501 BFGS: 33 15:45:04 -594.453510 0.8393 BFGS: 34 15:45:04 -594.503241 0.9031 BFGS: 35 15:45:04 -594.520337 1.1882 BFGS: 36 15:45:04 -594.573854 1.6883 BFGS: 37 15:45:04 -594.634018 2.2199 BFGS: 38 15:45:04 -594.740841 2.8135 BFGS: 39 15:45:05 -594.826495 3.4919 BFGS: 40 15:45:05 -594.896520 4.3043 BFGS: 41 15:45:05 -595.005637 3.1927 BFGS: 42 15:45:05 -595.179822 3.1745 BFGS: 43 15:45:06 -595.353122 3.5336 BFGS: 44 15:45:06 -595.510264 4.4498 BFGS: 45 15:45:06 -595.812479 4.0535 BFGS: 46 15:45:06 -596.030799 4.0277 BFGS: 47 15:45:06 -596.232907 4.1245 BFGS: 48 15:45:07 -596.438326 4.2410 BFGS: 49 15:45:07 -596.648042 4.3715 BFGS: 50 15:45:07 -596.860050 4.5043 BFGS: 51 15:45:07 -597.072920 4.7132 BFGS: 52 15:45:07 -597.286085 5.5719 BFGS: 53 15:45:08 -597.499185 6.4338 BFGS: 54 15:45:08 -597.711927 7.2982 BFGS: 55 15:45:08 -597.924555 8.1341 BFGS: 56 15:45:08 -598.137284 8.8864 BFGS: 57 15:45:09 -598.350142 9.7105 BFGS: 58 15:45:09 -598.562875 10.5542 BFGS: 59 15:45:09 -598.774716 11.3868 BFGS: 60 15:45:09 -598.988065 12.2719 BFGS: 61 15:45:09 -599.199744 13.0967 BFGS: 62 15:45:10 -599.410468 13.9528 BFGS: 63 15:45:10 -599.619271 14.7861 BFGS: 64 15:45:10 -599.826448 15.6222 BFGS: 65 15:45:10 -600.031868 16.4534 BFGS: 66 15:45:10 -600.235502 17.2822 BFGS: 67 15:45:10 -600.437327 18.1069 BFGS: 68 15:45:11 -600.637333 18.9281 BFGS: 69 15:45:11 -600.835535 19.7448 BFGS: 70 15:45:11 -601.031956 20.5573 BFGS: 71 15:45:11 -601.226644 21.3650 BFGS: 72 15:45:11 -601.419656 22.1680 BFGS: 73 15:45:12 -601.611069 22.9657 BFGS: 74 15:45:12 -601.800976 23.7583 BFGS: 75 15:45:12 -601.989482 24.5453 BFGS: 76 15:45:12 -602.176710 25.3268 BFGS: 77 15:45:12 -602.362795 26.1025 BFGS: 78 15:45:13 -602.547886 26.8723 BFGS: 79 15:45:13 -602.732142 27.6361 BFGS: 80 15:45:13 -602.915738 28.3938 BFGS: 81 15:45:13 -603.098857 29.1452 BFGS: 82 15:45:13 -603.281691 29.8904 BFGS: 83 15:45:13 -603.465138 30.6293 BFGS: 84 15:45:13 -603.647787 31.3498 BFGS: 85 15:45:14 -603.831566 32.0789 BFGS: 86 15:45:14 -604.015439 32.8085 BFGS: 87 15:45:14 -604.200223 33.5087 BFGS: 88 15:45:14 -604.385844 34.2318 BFGS: 89 15:45:14 -604.572747 34.9154 BFGS: 90 15:45:14 -604.760970 35.6288 BFGS: 91 15:45:14 -604.950927 36.2967 BFGS: 92 15:45:14 -605.142648 37.0007 BFGS: 93 15:45:14 -605.336557 37.6526 BFGS: 94 15:45:15 -605.532651 38.3481 BFGS: 95 15:45:15 -605.731374 38.9835 BFGS: 96 15:45:15 -605.932673 39.6714 BFGS: 97 15:45:15 -606.137015 40.2903 BFGS: 98 15:45:15 -606.344293 40.9709 BFGS: 99 15:45:15 -606.554997 41.5742 BFGS: 100 15:45:15 -606.768966 42.2469 BFGS: 101 15:45:16 -606.986702 42.8364 BFGS: 102 15:45:16 -607.208009 43.4995 BFGS: 103 15:45:16 -607.433381 44.0781 BFGS: 104 15:45:16 -607.662608 44.7293 BFGS: 105 15:45:16 -607.896154 45.2999 BFGS: 106 15:45:16 -608.133815 45.9374 BFGS: 107 15:45:17 -608.376004 46.5018 BFGS: 108 15:45:17 -608.622537 47.1249 BFGS: 109 15:45:17 -608.873764 47.6840 BFGS: 110 15:45:17 -609.129523 48.2930 BFGS: 111 15:45:17 -609.390903 48.8254 BFGS: 112 15:45:17 -609.655975 49.4281 BFGS: 113 15:45:17 -609.925596 49.9787 BFGS: 114 15:45:18 -610.199930 50.5600 BFGS: 115 15:45:18 -610.479122 51.1035 BFGS: 116 15:45:18 -610.763359 51.6726 BFGS: 117 15:45:18 -611.051506 52.2322 BFGS: 118 15:45:18 -611.344450 52.7560 BFGS: 119 15:45:19 -611.642569 53.3119 BFGS: 120 15:45:19 -611.945379 53.8357 BFGS: 121 15:45:19 -612.253100 54.3789 BFGS: 122 15:45:19 -612.565567 54.8963 BFGS: 123 15:45:19 -612.882824 55.4285 BFGS: 124 15:45:19 -613.204816 55.9375 BFGS: 125 15:45:20 -613.531494 56.4597 BFGS: 126 15:45:20 -613.862846 56.9591 BFGS: 127 15:45:20 -614.198770 57.4716 BFGS: 128 15:45:20 -614.539266 57.9603 BFGS: 129 15:45:20 -614.884201 58.4633 BFGS: 130 15:45:20 -615.233573 58.9404 BFGS: 131 15:45:20 -615.587226 59.4336 BFGS: 132 15:45:20 -615.945153 59.8978 BFGS: 133 15:45:21 -616.307208 60.3809 BFGS: 134 15:45:21 -616.673018 60.8269 BFGS: 135 15:45:21 -617.043082 61.3010 BFGS: 136 15:45:21 -617.416664 61.7379 BFGS: 137 15:45:21 -617.793994 62.1946 BFGS: 138 15:45:21 -618.174724 62.6175 BFGS: 139 15:45:21 -618.558752 63.0581 BFGS: 140 15:45:21 -618.945726 63.4655 BFGS: 141 15:45:22 -619.334897 63.8828 BFGS: 142 15:45:22 -619.727189 64.2560 BFGS: 143 15:45:22 -620.122828 64.6533 BFGS: 144 15:45:22 -620.522963 64.9830 BFGS: 145 15:45:22 -620.928050 65.3460 BFGS: 146 15:45:22 -621.339664 65.5412 BFGS: 147 15:45:22 -621.759603 66.0974 BFGS: 148 15:45:22 -622.093625 61.5545 BFGS: 149 15:45:22 -622.539282 61.8051 BFGS: 150 15:45:22 -622.994348 61.9563 BFGS: 151 15:45:22 -623.473006 62.3267 BFGS: 152 15:45:22 -623.964035 63.4089 BFGS: 153 15:45:23 -624.465132 63.6352 BFGS: 154 15:45:23 -624.973549 63.7912 BFGS: 155 15:45:23 -625.498449 63.9463 BFGS: 156 15:45:23 -626.037906 64.0704 BFGS: 157 15:45:23 -626.593704 64.1734 BFGS: 158 15:45:23 -627.166587 64.2506 BFGS: 159 15:45:23 -627.757696 64.3033 BFGS: 160 15:45:23 -628.368075 64.3305 BFGS: 161 15:45:23 -628.998814 64.3325 BFGS: 162 15:45:24 -629.650984 64.3092 BFGS: 163 15:45:24 -630.325644 64.2610 BFGS: 164 15:45:24 -631.023823 64.1882 BFGS: 165 15:45:24 -631.746514 64.0916 BFGS: 166 15:45:25 -632.494663 63.9721 BFGS: 167 15:45:25 -633.269618 63.8205 BFGS: 168 15:45:25 -634.075749 63.6769 BFGS: 169 15:45:26 -634.913724 63.5162 BFGS: 170 15:45:26 -635.783470 63.3411 BFGS: 171 15:45:27 -636.683224 63.1208 BFGS: 172 15:45:27 -637.610329 62.9027 BFGS: 173 15:45:27 -638.567338 62.6548 BFGS: 174 15:45:28 -639.555436 62.4132 BFGS: 175 15:45:28 -640.577846 62.1553 BFGS: 176 15:45:28 -641.633830 61.9033 BFGS: 177 15:45:28 -642.718513 61.6262 BFGS: 178 15:45:28 -643.834139 61.3673 BFGS: 179 15:45:29 -644.980339 61.0912 BFGS: 180 15:45:29 -646.158347 60.8350 BFGS: 181 15:45:29 -647.367166 60.5630 BFGS: 182 15:45:29 -648.608109 60.2924 BFGS: 183 15:45:30 -649.880632 59.9965 BFGS: 184 15:45:30 -651.189054 59.7572 BFGS: 185 15:45:30 -652.525368 59.5210 BFGS: 186 15:45:30 -653.895126 59.1477 BFGS: 187 15:45:30 -655.301700 58.9664 BFGS: 188 15:45:30 -656.734722 58.7496 BFGS: 189 15:45:30 -658.196735 58.5655 BFGS: 190 15:45:30 -659.690456 58.3914 BFGS: 191 15:45:31 -661.215353 58.2527 BFGS: 192 15:45:31 -662.782890 58.0805 BFGS: 193 15:45:31 -664.429009 58.0730 BFGS: 194 15:45:31 -666.059653 57.9319 BFGS: 195 15:45:31 -667.728332 57.8016 BFGS: 196 15:45:32 -669.417251 57.7321 BFGS: 197 15:45:32 -671.146614 57.5970 BFGS: 198 15:45:32 -672.894009 57.5940 BFGS: 199 15:45:32 -674.688801 57.4108 BFGS: 200 15:45:33 -676.485898 57.6211 BFGS: 201 15:45:33 -677.952197 56.7111 BFGS: 202 15:45:33 -679.268465 54.4735 BFGS: 203 15:45:33 -680.692127 53.2743 BFGS: 204 15:45:33 -682.021854 51.7285 BFGS: 205 15:45:34 -684.169818 53.5521 BFGS: 206 15:45:34 -686.277413 55.6683 BFGS: 207 15:45:34 -688.143562 59.2022 BFGS: 208 15:45:34 -690.345258 56.6786 BFGS: 209 15:45:34 -692.647877 56.4514 BFGS: 210 15:45:35 -694.948927 56.2402 BFGS: 211 15:45:35 -697.248044 56.0351 BFGS: 212 15:45:35 -699.542619 55.8359 BFGS: 213 15:45:35 -701.834707 55.6119 BFGS: 214 15:45:35 -704.030996 55.8486 BFGS: 215 15:45:36 -706.282553 55.2486 BFGS: 216 15:45:36 -708.475674 55.3786 BFGS: 217 15:45:36 -710.728460 54.9567 BFGS: 218 15:45:36 -712.905326 54.9190 BFGS: 219 15:45:36 -715.103924 54.6318 BFGS: 220 15:45:37 -717.229077 54.4817 BFGS: 221 15:45:37 -719.340242 54.2967 BFGS: 222 15:45:37 -721.385253 58.7335 BFGS: 223 15:45:37 -723.385175 62.4796 BFGS: 224 15:45:37 -725.325767 67.9746 BFGS: 225 15:45:38 -727.207606 72.5333 BFGS: 226 15:45:38 -729.036153 78.2064 BFGS: 227 15:45:38 -730.796724 83.5999 BFGS: 228 15:45:38 -732.465317 89.7289 BFGS: 229 15:45:39 -734.063687 95.8316 BFGS: 230 15:45:39 -735.561541 102.5573 BFGS: 231 15:45:39 -736.974435 109.2769 BFGS: 232 15:45:40 -738.283265 116.7057 BFGS: 233 15:45:40 -739.497434 123.9770 BFGS: 234 15:45:40 -740.606356 132.2445 BFGS: 235 15:45:40 -741.621154 139.8487 BFGS: 236 15:45:40 -742.539154 149.2337 BFGS: 237 15:45:40 -743.367753 156.4712 BFGS: 238 15:45:41 -744.128529 167.2511 BFGS: 239 15:45:41 -744.854545 174.9248 BFGS: 240 15:45:41 -745.548871 185.2875 BFGS: 241 15:45:41 -746.319818 194.0889 BFGS: 242 15:45:42 -747.131928 203.4318 BFGS: 243 15:45:42 -748.133809 212.6239 BFGS: 244 15:45:42 -749.228698 221.1054 BFGS: 245 15:45:42 -750.550327 229.8164 BFGS: 246 15:45:42 -752.012046 237.7713 BFGS: 247 15:45:42 -753.675198 245.7708 BFGS: 248 15:45:42 -755.479679 253.2205 BFGS: 249 15:45:43 -757.448185 260.6747 BFGS: 250 15:45:43 -759.538506 267.7273 BFGS: 251 15:45:43 -761.757034 274.7880 BFGS: 252 15:45:43 -764.075805 281.5569 BFGS: 253 15:45:43 -766.493533 288.3619 BFGS: 254 15:45:43 -768.998069 294.9493 BFGS: 255 15:45:43 -771.525230 301.5948 BFGS: 256 15:45:43 -774.159327 308.1773 BFGS: 257 15:45:43 -776.813960 314.8137 BFGS: 258 15:45:43 -779.529578 321.3799 BFGS: 259 15:45:44 -782.276324 328.0372 BFGS: 260 15:45:44 -785.064428 334.6186 BFGS: 261 15:45:44 -787.883447 341.3326 BFGS: 262 15:45:44 -790.733087 347.9460 BFGS: 263 15:45:44 -793.614365 354.7489 BFGS: 264 15:45:44 -796.498186 361.5626 BFGS: 265 15:45:44 -799.406722 368.4970 BFGS: 266 15:45:44 -802.316627 375.4348 BFGS: 267 15:45:44 -805.221676 382.5352 BFGS: 268 15:45:45 -808.171805 389.5575 BFGS: 269 15:45:45 -811.105217 396.7885 BFGS: 270 15:45:45 -814.073255 403.8474 BFGS: 271 15:45:45 -817.063288 411.3007 BFGS: 272 15:45:45 -820.061268 418.3280 BFGS: 273 15:45:45 -823.067099 425.8838 BFGS: 274 15:45:45 -826.104047 432.9762 BFGS: 275 15:45:45 -829.157685 440.5339 BFGS: 276 15:45:45 -832.223109 447.6831 BFGS: 277 15:45:46 -835.319597 455.1733 BFGS: 278 15:45:46 -838.425953 462.3378 BFGS: 279 15:45:46 -841.566861 469.7009 BFGS: 280 15:45:46 -844.724106 476.7674 BFGS: 281 15:45:46 -847.954484 484.0255 BFGS: 282 15:45:47 -851.298081 490.0135 BFGS: 283 15:45:47 -854.839622 497.8139 BFGS: 284 15:45:47 -858.404469 509.8645 BFGS: 285 15:45:47 -862.143542 515.2436 BFGS: 286 15:45:47 -866.110200 520.1379 BFGS: 287 15:45:47 -870.409900 524.0520 BFGS: 288 15:45:48 -874.902863 527.6928 BFGS: 289 15:45:48 -879.608485 531.0466 BFGS: 290 15:45:48 -884.484233 534.3752 BFGS: 291 15:45:48 -889.582536 537.5425 BFGS: 292 15:45:48 -894.973418 540.3558 BFGS: 293 15:45:49 -900.788349 542.6724 BFGS: 294 15:45:49 -907.066184 544.0780 BFGS: 295 15:45:49 -913.794008 545.0429 BFGS: 296 15:45:49 -921.110458 545.0140 BFGS: 297 15:45:49 -929.114243 544.0533 BFGS: 298 15:45:49 -938.161572 541.1430 BFGS: 299 15:45:49 -948.446762 535.4859 BFGS: 300 15:45:50 -959.672631 526.1115 BFGS: 301 15:45:50 -967.027302 522.5045 BFGS: 302 15:45:50 -972.200053 523.4339 BFGS: 303 15:45:50 -976.236599 526.8079 BFGS: 304 15:45:50 -979.731833 531.1389 BFGS: 305 15:45:51 -982.755959 536.2979 BFGS: 306 15:45:51 -985.543348 541.6996 BFGS: 307 15:45:51 -987.933028 547.5535 BFGS: 308 15:45:51 -990.302281 553.5542 BFGS: 309 15:45:52 -992.185982 559.1628 BFGS: 310 15:45:52 -994.397101 566.4747 BFGS: 311 15:45:52 -995.933081 571.5198 BFGS: 312 15:45:53 -997.658222 578.6390 BFGS: 313 15:45:53 -999.434174 583.7228 BFGS: 314 15:45:53 -1001.224707 590.2764 BFGS: 315 15:45:53 -1003.486078 593.8885 BFGS: 316 15:45:53 -1005.713778 600.2277 BFGS: 317 15:45:53 -1008.426572 602.3844 BFGS: 318 15:45:53 -1011.122047 606.6033 BFGS: 319 15:45:53 -1014.329980 608.0586 BFGS: 320 15:45:54 -1017.567487 610.3627 BFGS: 321 15:45:54 -1021.237234 611.2207 BFGS: 322 15:45:54 -1024.964519 612.2697 BFGS: 323 15:45:54 -1029.070434 612.2428 BFGS: 324 15:45:55 -1033.146565 612.7393 BFGS: 325 15:45:55 -1037.661448 611.8095 BFGS: 326 15:45:55 -1042.058861 611.7034 BFGS: 327 15:45:55 -1046.827612 610.5070 BFGS: 328 15:45:55 -1051.592518 609.3331 BFGS: 329 15:45:56 -1056.596101 607.6582 BFGS: 330 15:45:56 -1061.621980 605.9961 BFGS: 331 15:45:56 -1066.891349 603.6316 BFGS: 332 15:45:56 -1072.160958 601.3759 BFGS: 333 15:45:57 -1077.653661 598.4836 BFGS: 334 15:45:57 -1083.008012 596.2598 BFGS: 335 15:45:57 -1088.783454 592.3761 BFGS: 336 15:45:57 -1094.381470 589.2331 BFGS: 337 15:45:57 -1100.280879 585.0167 BFGS: 338 15:45:58 -1106.110206 580.9488 BFGS: 339 15:45:58 -1112.151695 576.0978 BFGS: 340 15:45:58 -1118.135637 571.3191 BFGS: 341 15:45:58 -1124.322934 565.7453 BFGS: 342 15:45:59 -1130.452944 560.0811 BFGS: 343 15:45:59 -1136.762656 553.5197 BFGS: 344 15:45:59 -1143.033405 546.7029 BFGS: 345 15:45:59 -1149.463058 538.9998 BFGS: 346 15:46:00 -1155.844525 531.0074 BFGS: 347 15:46:00 -1162.344934 522.0910 BFGS: 348 15:46:00 -1168.792607 512.8434 BFGS: 349 15:46:00 -1175.248659 502.9541 BFGS: 350 15:46:00 -1181.802585 491.8911 BFGS: 351 15:46:01 -1188.193769 480.7387 BFGS: 352 15:46:01 -1194.698003 468.1628 BFGS: 353 15:46:01 -1201.035677 455.2793 BFGS: 354 15:46:01 -1207.449335 440.9722 BFGS: 355 15:46:02 -1213.579967 426.6579 BFGS: 356 15:46:02 -1219.889177 410.2744 BFGS: 357 15:46:02 -1225.633178 394.7890 BFGS: 358 15:46:02 -1231.841699 375.9085 BFGS: 359 15:46:02 -1236.959558 360.4508 BFGS: 360 15:46:03 -1242.946334 339.2284 BFGS: 361 15:46:03 -1247.478546 322.1732 BFGS: 362 15:46:03 -1252.551866 300.1800 BFGS: 363 15:46:03 -1256.605829 279.8082 BFGS: 364 15:46:04 -1260.579450 256.3566 BFGS: 365 15:46:04 -1263.815635 231.5420 BFGS: 366 15:46:04 -1265.880393 211.4560 BFGS: 367 15:46:04 -1267.254900 192.1086 BFGS: 368 15:46:05 -1268.019819 179.7562 BFGS: 369 15:46:05 -1268.638230 168.6556 BFGS: 370 15:46:05 -1269.202248 167.2999 BFGS: 371 15:46:05 -1269.726906 170.8766 BFGS: 372 15:46:06 -1270.043521 181.1261 BFGS: 373 15:46:06 -1270.106956 185.6838 BFGS: 374 15:46:06 -1270.136756 188.6042 BFGS: 375 15:46:07 -1270.149171 190.6259 BFGS: 376 15:46:07 -1270.153851 191.4893 BFGS: 377 15:46:07 -1270.156283 192.5288 BFGS: 378 15:46:07 -1270.156896 192.6576 BFGS: 379 15:46:08 -1270.159891 193.0465 BFGS: 380 15:46:08 -1270.168256 193.6341 BFGS: 381 15:46:08 -1270.189929 194.5681 BFGS: 382 15:46:08 -1270.247135 196.0176 BFGS: 383 15:46:09 -1270.397059 198.2565 BFGS: 384 15:46:09 -1270.791375 201.6447 BFGS: 385 15:46:09 -1271.714464 208.3029 BFGS: 386 15:46:09 -1273.230377 213.8018 BFGS: 387 15:46:10 -1275.560482 217.8629 BFGS: 388 15:46:10 -1278.789325 220.2820 BFGS: 389 15:46:10 -1282.983727 220.9744 BFGS: 390 15:46:11 -1288.337847 219.7298 BFGS: 391 15:46:11 -1293.758390 216.9562 BFGS: 392 15:46:11 -1299.001911 213.1711 BFGS: 393 15:46:11 -1304.107494 208.7126 BFGS: 394 15:46:11 -1309.115009 203.7379 BFGS: 395 15:46:12 -1314.031478 198.3881 BFGS: 396 15:46:12 -1318.856038 192.7677 BFGS: 397 15:46:12 -1323.583502 186.9590 BFGS: 398 15:46:12 -1328.207039 181.0274 BFGS: 399 15:46:13 -1332.719723 175.0251 BFGS: 400 15:46:13 -1337.115202 168.9938 BFGS: 401 15:46:13 -1341.388148 162.9670 BFGS: 402 15:46:13 -1345.534363 156.9710 BFGS: 403 15:46:14 -1349.550773 151.0264 BFGS: 404 15:46:14 -1353.435324 145.1492 BFGS: 405 15:46:14 -1357.186844 139.3516 BFGS: 406 15:46:15 -1360.805109 133.6428 BFGS: 407 15:46:15 -1364.282593 128.0535 BFGS: 408 15:46:15 -1367.634035 122.5475 BFGS: 409 15:46:15 -1370.854562 117.1397 BFGS: 410 15:46:16 -1373.945411 111.8362 BFGS: 411 15:46:16 -1376.896913 106.6731 BFGS: 412 15:46:16 -1379.729483 101.6005 BFGS: 413 15:46:16 -1382.438527 96.6260 BFGS: 414 15:46:16 -1385.024882 91.7563 BFGS: 415 15:46:17 -1387.489743 86.9932 BFGS: 416 15:46:17 -1389.834886 82.3369 BFGS: 417 15:46:17 -1392.062489 77.8239 BFGS: 418 15:46:17 -1394.170243 73.4190 BFGS: 419 15:46:17 -1396.164883 69.0883 BFGS: 420 15:46:17 -1398.051790 64.8337 BFGS: 421 15:46:18 -1399.815047 60.8504 BFGS: 422 15:46:18 -1401.485231 56.8256 BFGS: 423 15:46:18 -1403.050097 52.9289 BFGS: 424 15:46:18 -1404.513678 49.0826 BFGS: 425 15:46:18 -1405.874802 45.3294 BFGS: 426 15:46:19 -1407.134997 41.6701 BFGS: 427 15:46:19 -1408.288652 38.1774 BFGS: 428 15:46:19 -1409.351625 34.7189 BFGS: 429 15:46:19 -1410.320492 31.3382 BFGS: 430 15:46:19 -1411.196926 28.0409 BFGS: 431 15:46:19 -1411.979054 24.8856 BFGS: 432 15:46:19 -1412.672717 21.7668 BFGS: 433 15:46:20 -1413.277504 18.7229 BFGS: 434 15:46:20 -1413.794827 15.7556 BFGS: 435 15:46:20 -1414.224275 12.8918 BFGS: 436 15:46:20 -1414.569429 10.0840 BFGS: 437 15:46:20 -1414.831914 7.3336 BFGS: 438 15:46:20 -1415.011887 4.7280 BFGS: 439 15:46:21 -1415.110000 2.0463 BFGS: 440 15:46:21 -1415.129121 0.2972 BFGS: 441 15:46:21 -1415.129247 0.1670 BFGS: 442 15:46:21 -1415.129322 0.1389 BFGS: 443 15:46:21 -1415.129342 0.1171 BFGS: 444 15:46:21 -1415.129355 0.0745 BFGS: 445 15:46:21 -1415.129363 0.0292 BFGS: 446 15:46:22 -1415.129366 0.0104 BFGS: 447 15:46:22 -1415.129367 0.0042 BFGS: 448 15:46:22 -1415.129367 0.0019 BFGS: 449 15:46:22 -1415.129367 0.0011 BFGS: 450 15:46:22 -1415.129367 0.0003 BFGS: 451 15:46:22 -1415.129367 0.0000 BFGS: 452 15:46:22 -1415.129367 0.0000 BFGS: 453 15:46:22 -1415.129367 0.0000 BFGS: 454 15:46:23 -1415.129367 0.0000 BFGS: 455 15:46:23 -1415.129367 0.0000 BFGS: 456 15:46:23 -1415.129367 0.0000 BFGS: 457 15:46:23 -1415.129367 0.0000 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