element(s): ['C', 'N'] AFLOW prototype label: A5B4_hR18_161_2ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1450262', '1.2832553', '9.498492e-06', '0.87349379', '0.77456675', '0.066555552', '0.87798688', '0.18182198', '0.11899671', '0.78066418', '0.32230466'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'N', 'N'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.87349379] [0.69110075 0.19363282 0.3754548 ] [0. 0. 0.77456675] [0.71167486 0.08501719 0.40732185]] spacegroup = 161 cell = [[9.145, 0, 0], [-4.5725, 7.9198023176087, 0], [0, 0, 11.7354]] ========================================= Step Time Energy fmax BFGS: 0 16:40:01 1422.129276 1047.895617 BFGS: 1 16:40:01 34.818484 284.617402 BFGS: 2 16:40:01 -30.667741 305.612960 BFGS: 3 16:40:02 -63.877674 260.713342 BFGS: 4 16:40:02 -182.686895 182.680260 BFGS: 5 16:40:03 -236.084508 146.345015 BFGS: 6 16:40:03 -290.447861 107.535004 BFGS: 7 16:40:04 -337.049371 90.792142 BFGS: 8 16:40:04 -373.141124 76.698869 BFGS: 9 16:40:05 -397.511468 60.492298 BFGS: 10 16:40:05 -411.855454 43.519815 BFGS: 11 16:40:05 -419.104449 27.684143 BFGS: 12 16:40:06 -421.623447 18.679556 BFGS: 13 16:40:07 -423.051135 13.000950 BFGS: 14 16:40:07 -424.148663 10.083169 BFGS: 15 16:40:08 -425.124514 7.838968 BFGS: 16 16:40:08 -426.046912 6.002642 BFGS: 17 16:40:08 -426.941002 6.069221 BFGS: 18 16:40:09 -427.821835 6.238045 BFGS: 19 16:40:09 -428.699089 6.374566 BFGS: 20 16:40:09 -429.578823 6.491620 BFGS: 21 16:40:09 -430.463030 6.592548 BFGS: 22 16:40:10 -431.345948 6.662232 BFGS: 23 16:40:10 -432.230066 6.700001 BFGS: 24 16:40:10 -433.112856 6.717520 BFGS: 25 16:40:11 -433.992282 6.718599 BFGS: 26 16:40:11 -434.868266 6.704305 BFGS: 27 16:40:11 -435.736796 6.685898 BFGS: 28 16:40:12 -436.599506 7.248154 BFGS: 29 16:40:12 -437.443707 7.783371 BFGS: 30 16:40:12 -438.302762 8.279625 BFGS: 31 16:40:13 -439.274077 8.644303 BFGS: 32 16:40:13 -440.020286 9.134054 BFGS: 33 16:40:13 -440.731109 9.647962 BFGS: 34 16:40:14 -441.523036 10.011291 BFGS: 35 16:40:14 -442.312937 10.338038 BFGS: 36 16:40:15 -443.106201 10.633248 BFGS: 37 16:40:16 -443.903934 10.882773 BFGS: 38 16:40:17 -444.711291 11.125061 BFGS: 39 16:40:17 -445.519308 11.344078 BFGS: 40 16:40:18 -446.335298 11.539288 BFGS: 41 16:40:19 -447.159014 11.713302 BFGS: 42 16:40:20 -447.991918 11.867303 BFGS: 43 16:40:21 -448.838960 11.995732 BFGS: 44 16:40:22 -449.696396 12.112519 BFGS: 45 16:40:22 -450.574216 12.206933 BFGS: 46 16:40:23 -451.456730 12.292792 BFGS: 47 16:40:23 -452.354277 12.362954 BFGS: 48 16:40:24 -453.265460 12.416851 BFGS: 49 16:40:24 -454.199835 12.449292 BFGS: 50 16:40:25 -455.136331 12.477249 BFGS: 51 16:40:25 -456.091018 12.493059 BFGS: 52 16:40:26 -457.058348 12.493917 BFGS: 53 16:40:27 -458.042128 12.480554 BFGS: 54 16:40:27 -459.043289 12.454819 BFGS: 55 16:40:27 -460.070715 12.403679 BFGS: 56 16:40:27 -461.110103 12.350917 BFGS: 57 16:40:27 -462.172207 12.286058 BFGS: 58 16:40:27 -463.252410 12.211361 BFGS: 59 16:40:27 -464.361229 12.114839 BFGS: 60 16:40:27 -465.484993 12.016832 BFGS: 61 16:40:27 -466.638616 11.969923 BFGS: 62 16:40:27 -467.815794 11.951118 BFGS: 63 16:40:27 -469.024104 11.925562 BFGS: 64 16:40:28 -470.266155 11.893134 BFGS: 65 16:40:28 -471.544243 11.854144 BFGS: 66 16:40:28 -472.864179 11.809081 BFGS: 67 16:40:28 -474.231565 11.758261 BFGS: 68 16:40:28 -475.647431 11.701723 BFGS: 69 16:40:28 -477.126893 11.640283 BFGS: 70 16:40:28 -478.679186 11.574049 BFGS: 71 16:40:28 -480.323056 11.503537 BFGS: 72 16:40:28 -482.078328 11.428998 BFGS: 73 16:40:28 -483.967161 11.350551 BFGS: 74 16:40:28 -486.000902 11.267874 BFGS: 75 16:40:28 -488.159187 11.264598 BFGS: 76 16:40:28 -490.360674 11.376448 BFGS: 77 16:40:28 -492.376429 11.398884 BFGS: 78 16:40:28 -493.914215 11.255827 BFGS: 79 16:40:28 -497.693421 11.694831 BFGS: 80 16:40:28 -502.024796 12.027109 BFGS: 81 16:40:28 -506.960650 12.259333 BFGS: 82 16:40:28 -512.813471 12.433375 BFGS: 83 16:40:29 -519.912765 12.468857 BFGS: 84 16:40:29 -527.241575 12.172671 BFGS: 85 16:40:29 -530.919191 11.826574 BFGS: 86 16:40:29 -533.300919 11.610287 BFGS: 87 16:40:29 -535.348757 11.479763 BFGS: 88 16:40:29 -537.268302 11.407575 BFGS: 89 16:40:29 -539.126670 11.361805 BFGS: 90 16:40:30 -540.957769 11.336722 BFGS: 91 16:40:31 -542.775527 11.325804 BFGS: 92 16:40:31 -544.625573 11.285283 BFGS: 93 16:40:32 -546.476504 11.087133 BFGS: 94 16:40:33 -548.544553 11.348985 BFGS: 95 16:40:33 -550.521366 11.537396 BFGS: 96 16:40:33 -552.748364 11.884972 BFGS: 97 16:40:34 -554.616792 11.916903 BFGS: 98 16:40:34 -556.427557 11.878279 BFGS: 99 16:40:34 -558.463786 12.039328 BFGS: 100 16:40:34 -560.780471 12.430428 BFGS: 101 16:40:35 -562.788699 12.519086 BFGS: 102 16:40:35 -564.819189 12.619774 BFGS: 103 16:40:35 -566.863685 12.718445 BFGS: 104 16:40:36 -568.925633 12.816311 BFGS: 105 16:40:36 -571.006287 12.913541 BFGS: 106 16:40:36 -573.106894 13.010061 BFGS: 107 16:40:37 -575.228569 13.105840 BFGS: 108 16:40:37 -577.374216 13.210007 BFGS: 109 16:40:37 -579.549066 13.299645 BFGS: 110 16:40:38 -581.747124 13.393911 BFGS: 111 16:40:38 -583.969983 13.486169 BFGS: 112 16:40:38 -586.218291 13.577684 BFGS: 113 16:40:39 -588.493099 13.668077 BFGS: 114 16:40:39 -590.795325 13.757345 BFGS: 115 16:40:39 -593.125871 13.845408 BFGS: 116 16:40:39 -595.485833 13.932197 BFGS: 117 16:40:40 -597.877698 14.023866 BFGS: 118 16:40:40 -600.298376 14.106050 BFGS: 119 16:40:40 -602.751557 14.188883 BFGS: 120 16:40:41 -605.236534 14.269776 BFGS: 121 16:40:41 -607.753855 14.349065 BFGS: 122 16:40:41 -610.303663 14.426573 BFGS: 123 16:40:41 -612.886014 14.502226 BFGS: 124 16:40:41 -615.500775 14.575931 BFGS: 125 16:40:41 -618.147639 14.647602 BFGS: 126 16:40:41 -620.826867 14.735798 BFGS: 127 16:40:41 -623.535546 14.803031 BFGS: 128 16:40:41 -626.275069 14.873613 BFGS: 129 16:40:41 -629.044082 14.937576 BFGS: 130 16:40:41 -631.843033 15.011823 BFGS: 131 16:40:41 -634.668659 15.069171 BFGS: 132 16:40:41 -637.485236 15.125192 BFGS: 133 16:40:42 -640.233428 15.177410 BFGS: 134 16:40:42 -642.906371 15.226286 BFGS: 135 16:40:42 -645.498584 15.272417 BFGS: 136 16:40:42 -648.001479 15.316199 BFGS: 137 16:40:43 -650.416896 15.357094 BFGS: 138 16:40:43 -652.744364 15.402909 BFGS: 139 16:40:44 -655.003413 15.439999 BFGS: 140 16:40:44 -657.179367 15.477359 BFGS: 141 16:40:44 -659.282248 15.513572 BFGS: 142 16:40:45 -661.323038 15.549405 BFGS: 143 16:40:45 -663.314060 15.589906 BFGS: 144 16:40:46 -665.285467 15.624181 BFGS: 145 16:40:46 -667.219215 15.660124 BFGS: 146 16:40:47 -669.129743 15.696201 BFGS: 147 16:40:47 -671.025372 15.732502 BFGS: 148 16:40:47 -672.912272 15.769138 BFGS: 149 16:40:48 -674.794857 15.806155 BFGS: 150 16:40:48 -676.676097 15.843572 BFGS: 151 16:40:49 -678.557790 15.881376 BFGS: 152 16:40:49 -680.440775 15.919532 BFGS: 153 16:40:50 -682.325091 15.957984 BFGS: 154 16:40:50 -684.210103 15.996661 BFGS: 155 16:40:51 -686.094597 16.035481 BFGS: 156 16:40:51 -687.976855 16.074355 BFGS: 157 16:40:52 -689.854721 16.113192 BFGS: 158 16:40:52 -691.725662 16.151905 BFGS: 159 16:40:52 -693.586818 16.190418 BFGS: 160 16:40:53 -695.435057 16.228677 BFGS: 161 16:40:53 -697.267839 16.284866 BFGS: 162 16:40:54 -699.081524 16.326854 BFGS: 163 16:40:54 -700.882002 16.363726 BFGS: 164 16:40:54 -702.654102 16.401457 BFGS: 165 16:40:55 -704.372807 16.439475 BFGS: 166 16:40:55 -706.056933 16.488198 BFGS: 167 16:40:56 -707.812970 16.539194 BFGS: 168 16:40:56 -709.591763 16.589519 BFGS: 169 16:40:57 -711.404905 16.641868 BFGS: 170 16:40:57 -713.238526 16.694738 BFGS: 171 16:40:58 -715.102390 16.748657 BFGS: 172 16:40:58 -716.989069 16.808648 BFGS: 173 16:40:58 -718.904034 16.865377 BFGS: 174 16:40:59 -720.846928 16.921354 BFGS: 175 16:40:59 -722.813235 16.979143 BFGS: 176 16:41:00 -724.804182 17.035158 BFGS: 177 16:41:00 -726.818749 17.099191 BFGS: 178 16:41:00 -728.830764 17.159991 BFGS: 179 16:41:01 -730.927323 17.218881 BFGS: 180 16:41:01 -732.993708 17.278860 BFGS: 181 16:41:01 -735.158059 17.339856 BFGS: 182 16:41:02 -737.277725 17.407748 BFGS: 183 16:41:02 -739.482132 17.473236 BFGS: 184 16:41:02 -741.675827 17.534941 BFGS: 185 16:41:03 -743.912867 17.599832 BFGS: 186 16:41:03 -746.163174 17.667086 BFGS: 187 16:41:03 -748.465445 17.730341 BFGS: 188 16:41:04 -750.770070 17.797897 BFGS: 189 16:41:04 -753.139381 17.863529 BFGS: 190 16:41:04 -755.505703 17.935062 BFGS: 191 16:41:05 -757.916068 18.002156 BFGS: 192 16:41:05 -760.334931 18.071853 BFGS: 193 16:41:05 -762.822487 18.140438 BFGS: 194 16:41:06 -765.285725 18.211949 BFGS: 195 16:41:06 -767.731434 18.279153 BFGS: 196 16:41:06 -770.152339 18.348196 BFGS: 197 16:41:07 -772.557290 18.412915 BFGS: 198 16:41:07 -774.939523 18.480248 BFGS: 199 16:41:08 -777.306845 18.543401 BFGS: 200 16:41:08 -779.654345 18.608240 BFGS: 201 16:41:09 -781.988468 18.676834 BFGS: 202 16:41:09 -784.308264 18.741517 BFGS: 203 16:41:10 -786.613714 18.800186 BFGS: 204 16:41:10 -788.906297 18.868879 BFGS: 205 16:41:10 -791.190126 18.932255 BFGS: 206 16:41:11 -793.459415 18.991993 BFGS: 207 16:41:11 -795.719597 19.051387 BFGS: 208 16:41:12 -797.968193 19.104534 BFGS: 209 16:41:12 -800.207941 19.160034 BFGS: 210 16:41:12 -802.437893 19.210715 BFGS: 211 16:41:12 -804.660021 19.262206 BFGS: 212 16:41:12 -806.873634 19.309467 BFGS: 213 16:41:13 -809.080345 19.356400 BFGS: 214 16:41:13 -811.279314 19.399291 BFGS: 215 16:41:13 -813.472172 19.440709 BFGS: 216 16:41:14 -815.657413 19.478295 BFGS: 217 16:41:14 -817.837294 20.333520 BFGS: 218 16:41:14 -820.008918 21.475589 BFGS: 219 16:41:15 -822.175239 22.362969 BFGS: 220 16:41:15 -824.336564 23.584054 BFGS: 221 16:41:15 -826.490365 24.501733 BFGS: 222 16:41:16 -828.635554 25.666112 BFGS: 223 16:41:16 -830.773332 26.675472 BFGS: 224 16:41:17 -832.900463 27.799352 BFGS: 225 16:41:17 -835.018000 28.850374 BFGS: 226 16:41:18 -837.124467 29.953296 BFGS: 227 16:41:18 -839.221607 31.027928 BFGS: 228 16:41:19 -841.306135 32.106816 BFGS: 229 16:41:19 -843.375841 33.179455 BFGS: 230 16:41:19 -845.431197 34.227575 BFGS: 231 16:41:20 -847.469469 35.292565 BFGS: 232 16:41:20 -849.492725 36.294479 BFGS: 233 16:41:20 -851.497298 37.346559 BFGS: 234 16:41:20 -853.486813 38.305097 BFGS: 235 16:41:21 -855.458564 39.319304 BFGS: 236 16:41:21 -857.418711 40.256662 BFGS: 237 16:41:21 -859.362830 41.210999 BFGS: 238 16:41:22 -861.294658 42.142905 BFGS: 239 16:41:22 -863.214912 43.047828 BFGS: 240 16:41:22 -865.127998 43.978426 BFGS: 241 16:41:23 -867.036403 44.858916 BFGS: 242 16:41:23 -868.944434 45.818030 BFGS: 243 16:41:23 -870.858739 46.718816 BFGS: 244 16:41:24 -872.783489 47.736813 BFGS: 245 16:41:24 -874.723348 48.714018 BFGS: 246 16:41:24 -876.616454 49.391802 BFGS: 247 16:41:24 -878.373115 50.448812 BFGS: 248 16:41:25 -880.032441 51.000026 BFGS: 249 16:41:25 -881.650087 51.641514 BFGS: 250 16:41:25 -883.256514 52.140175 BFGS: 251 16:41:26 -884.860341 52.644946 BFGS: 252 16:41:26 -886.464276 53.095028 BFGS: 253 16:41:26 -888.068448 53.537592 BFGS: 254 16:41:27 -889.675200 53.953723 BFGS: 255 16:41:27 -891.282469 54.357632 BFGS: 256 16:41:28 -892.892742 54.744695 BFGS: 257 16:41:28 -894.504156 55.119558 BFGS: 258 16:41:29 -896.118663 55.482452 BFGS: 259 16:41:30 -897.734746 55.836938 BFGS: 260 16:41:30 -899.357418 56.174118 BFGS: 261 16:41:31 -900.990818 56.491386 BFGS: 262 16:41:31 -902.642503 56.792911 BFGS: 263 16:41:32 -904.314227 57.075127 BFGS: 264 16:41:32 -906.012098 57.343586 BFGS: 265 16:41:33 -907.736318 57.591748 BFGS: 266 16:41:33 -909.493046 57.828474 BFGS: 267 16:41:34 -911.281084 58.042043 BFGS: 268 16:41:34 -913.107688 58.248824 BFGS: 269 16:41:34 -914.968387 58.414989 BFGS: 270 16:41:34 -916.875258 58.599607 BFGS: 271 16:41:35 -918.819346 58.726815 BFGS: 272 16:41:35 -920.819145 58.922113 BFGS: 273 16:41:35 -922.799274 59.311043 BFGS: 274 16:41:36 -924.968470 59.315933 BFGS: 275 16:41:36 -927.126042 59.608912 BFGS: 276 16:41:36 -929.290107 59.575623 BFGS: 277 16:41:37 -931.495138 59.753953 BFGS: 278 16:41:37 -933.735023 59.736028 BFGS: 279 16:41:37 -936.016719 59.857186 BFGS: 280 16:41:37 -938.335765 59.853410 BFGS: 281 16:41:37 -940.693251 59.943039 BFGS: 282 16:41:38 -943.085239 59.953302 BFGS: 283 16:41:38 -945.511246 60.033512 BFGS: 284 16:41:38 -947.965355 60.055247 BFGS: 285 16:41:39 -950.448322 60.128384 BFGS: 286 16:41:39 -952.956065 60.163951 BFGS: 287 16:41:39 -955.488880 60.236943 BFGS: 288 16:41:40 -958.056970 60.297485 BFGS: 289 16:41:40 -960.636228 60.370621 BFGS: 290 16:41:40 -963.238374 60.434299 BFGS: 291 16:41:41 -965.851721 60.523795 BFGS: 292 16:41:41 -968.477152 60.594494 BFGS: 293 16:41:41 -971.112375 60.679631 BFGS: 294 16:41:42 -973.758360 60.769574 BFGS: 295 16:41:42 -976.412078 60.850994 BFGS: 296 16:41:42 -979.076490 60.936298 BFGS: 297 16:41:43 -981.750536 61.033530 BFGS: 298 16:41:43 -984.423226 61.096804 BFGS: 299 16:41:43 -987.110710 61.188583 BFGS: 300 16:41:44 -989.803480 61.256208 BFGS: 301 16:41:44 -992.504131 61.346860 BFGS: 302 16:41:45 -995.208648 61.418795 BFGS: 303 16:41:45 -997.917098 61.508108 BFGS: 304 16:41:46 -1000.626987 61.582175 BFGS: 305 16:41:46 -1003.338130 61.668840 BFGS: 306 16:41:46 -1006.043782 61.756109 BFGS: 307 16:41:47 -1008.744759 61.827813 BFGS: 308 16:41:47 -1011.444811 61.893626 BFGS: 309 16:41:47 -1014.146180 61.961411 BFGS: 310 16:41:47 -1016.845080 62.039007 BFGS: 311 16:41:48 -1019.539316 62.103386 BFGS: 312 16:41:48 -1022.229462 62.186501 BFGS: 313 16:41:48 -1024.907879 62.251663 BFGS: 314 16:41:49 -1027.570599 62.324891 BFGS: 315 16:41:49 -1030.217409 62.381764 BFGS: 316 16:41:49 -1032.847145 62.443676 BFGS: 317 16:41:49 -1035.449947 62.502583 BFGS: 318 16:41:49 -1038.026302 62.544044 BFGS: 319 16:41:49 -1040.590269 62.576249 BFGS: 320 16:41:49 -1043.153917 62.608870 BFGS: 321 16:41:49 -1045.720454 62.637414 BFGS: 322 16:41:49 -1048.300331 62.697554 BFGS: 323 16:41:49 -1050.890447 62.749012 BFGS: 324 16:41:49 -1053.494145 62.832721 BFGS: 325 16:41:50 -1056.108426 62.911906 BFGS: 326 16:41:50 -1058.734544 63.020868 BFGS: 327 16:41:50 -1061.370265 63.126369 BFGS: 328 16:41:50 -1064.021013 63.258790 BFGS: 329 16:41:51 -1066.667160 63.380087 BFGS: 330 16:41:51 -1069.326088 63.527583 BFGS: 331 16:41:51 -1071.994019 63.670113 BFGS: 332 16:41:52 -1074.667829 63.827844 BFGS: 333 16:41:52 -1077.352333 63.999830 BFGS: 334 16:41:52 -1080.037401 64.173829 BFGS: 335 16:41:53 -1082.722473 64.371412 BFGS: 336 16:41:53 -1085.404053 64.552728 BFGS: 337 16:41:54 -1088.086889 64.761853 BFGS: 338 16:41:54 -1090.762070 64.952400 BFGS: 339 16:41:54 -1093.431232 65.184818 BFGS: 340 16:41:55 -1096.078440 65.373322 BFGS: 341 16:41:55 -1098.722315 65.609919 BFGS: 342 16:41:56 -1101.342918 65.793868 BFGS: 343 16:41:56 -1103.948694 66.036831 BFGS: 344 16:41:57 -1106.536057 66.217164 BFGS: 345 16:41:57 -1109.103147 66.461994 BFGS: 346 16:41:58 -1111.644684 66.642206 BFGS: 347 16:41:58 -1114.162878 66.872588 BFGS: 348 16:41:59 -1116.657815 67.039891 BFGS: 349 16:41:59 -1119.127632 67.262381 BFGS: 350 16:42:00 -1121.572099 67.413187 BFGS: 351 16:42:00 -1123.992031 67.638054 BFGS: 352 16:42:00 -1126.369794 67.734331 BFGS: 353 16:42:01 -1128.735967 67.972886 BFGS: 354 16:42:01 -1131.068159 68.036826 BFGS: 355 16:42:01 -1133.380981 68.276100 BFGS: 356 16:42:02 -1135.658172 68.322450 BFGS: 357 16:42:02 -1137.915844 68.577981 BFGS: 358 16:42:02 -1140.135156 68.576510 BFGS: 359 16:42:03 -1142.343008 68.840677 BFGS: 360 16:42:03 -1144.507027 68.791868 BFGS: 361 16:42:04 -1146.670846 69.040018 BFGS: 362 16:42:04 -1148.786925 68.978007 BFGS: 363 16:42:04 -1150.902093 69.167012 BFGS: 364 16:42:04 -1152.971065 69.114659 BFGS: 365 16:42:05 -1155.049451 69.260601 BFGS: 366 16:42:05 -1157.080957 69.227517 BFGS: 367 16:42:05 -1159.123695 69.290440 BFGS: 368 16:42:06 -1161.128468 69.275097 BFGS: 369 16:42:07 -1163.142457 69.240889 BFGS: 370 16:42:07 -1165.131600 69.230836 BFGS: 371 16:42:08 -1167.126765 69.112720 BFGS: 372 16:42:08 -1169.105692 69.087324 BFGS: 373 16:42:09 -1171.089451 68.878415 BFGS: 374 16:42:09 -1173.059961 68.804305 BFGS: 375 16:42:09 -1175.036045 68.442934 BFGS: 376 16:42:10 -1176.990318 68.252470 BFGS: 377 16:42:10 -1178.921882 67.676659 BFGS: 378 16:42:10 -1180.780114 67.237612 BFGS: 379 16:42:11 -1182.567112 66.242809 BFGS: 380 16:42:11 -1184.270751 65.367861 BFGS: 381 16:42:11 -1185.944083 63.613325 BFGS: 382 16:42:11 -1187.594013 62.133266 BFGS: 383 16:42:12 -1189.480948 58.675338 BFGS: 384 16:42:12 -1190.928914 57.818766 BFGS: 385 16:42:12 -1192.305563 56.178478 BFGS: 386 16:42:13 -1193.689604 54.767043 BFGS: 387 16:42:13 -1195.078359 53.169705 BFGS: 388 16:42:13 -1196.481018 51.758713 BFGS: 389 16:42:14 -1197.889179 50.298339 BFGS: 390 16:42:14 -1199.308351 49.083195 BFGS: 391 16:42:14 -1200.729276 47.962797 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16:46:08 -3088.058514 34.087404 BFGS: 1007 16:46:09 -3089.003490 33.871061 BFGS: 1008 16:46:09 -3089.946937 33.652689 BFGS: 1009 16:46:09 -3090.888462 33.432392 BFGS: 1010 16:46:09 -3091.827844 33.210268 BFGS: 1011 16:46:10 -3092.764596 32.993310 BFGS: 1012 16:46:10 -3093.698270 32.767474 BFGS: 1013 16:46:10 -3094.628682 32.540161 BFGS: 1014 16:46:10 -3095.555509 32.311200 BFGS: 1015 16:46:11 -3096.478440 32.080907 BFGS: 1016 16:46:11 -3097.397185 31.849361 BFGS: 1017 16:46:11 -3098.311474 31.616644 BFGS: 1018 16:46:12 -3099.221173 31.382821 BFGS: 1019 16:46:12 -3100.127274 31.150870 BFGS: 1020 16:46:13 -3101.027754 30.915917 BFGS: 1021 16:46:13 -3101.922662 30.680116 BFGS: 1022 16:46:13 -3102.811919 30.437222 BFGS: 1023 16:46:14 -3103.695133 30.205011 BFGS: 1024 16:46:14 -3104.572496 29.968136 BFGS: 1025 16:46:15 -3105.443781 29.729160 BFGS: 1026 16:46:15 -3106.308811 29.489140 BFGS: 1027 16:46:16 -3107.167447 29.248308 BFGS: 1028 16:46:16 -3108.019567 29.006810 BFGS: 1029 16:46:17 -3108.865063 28.764735 BFGS: 1030 16:46:18 -3109.703832 28.522154 BFGS: 1031 16:46:18 -3110.535784 28.279130 BFGS: 1032 16:46:18 -3111.360831 28.035716 BFGS: 1033 16:46:19 -3112.178936 27.791964 BFGS: 1034 16:46:19 -3112.989836 27.550128 BFGS: 1035 16:46:20 -3113.793687 27.306700 BFGS: 1036 16:46:20 -3114.590418 27.062417 BFGS: 1037 16:46:21 -3115.379940 26.817920 BFGS: 1038 16:46:21 -3116.162198 26.573255 BFGS: 1039 16:46:21 -3116.937145 26.328484 BFGS: 1040 16:46:22 -3117.704743 26.083647 BFGS: 1041 16:46:22 -3118.465051 25.844723 BFGS: 1042 16:46:23 -3119.217999 25.599116 BFGS: 1043 16:46:23 -3119.963439 25.353878 BFGS: 1044 16:46:23 -3120.701419 25.108842 BFGS: 1045 16:46:24 -3121.432110 24.864193 BFGS: 1046 16:46:24 -3122.155317 24.626101 BFGS: 1047 16:46:25 -3122.871106 24.383049 BFGS: 1048 16:46:25 -3123.579395 24.139738 BFGS: 1049 16:46:25 -3124.280167 23.896472 BFGS: 1050 16:46:26 -3124.973422 23.653338 BFGS: 1051 16:46:26 -3125.659166 23.410384 BFGS: 1052 16:46:26 -3126.337455 23.167663 BFGS: 1053 16:46:27 -3127.008168 22.926915 BFGS: 1054 16:46:27 -3127.671260 22.683997 BFGS: 1055 16:46:27 -3128.326964 22.441077 BFGS: 1056 16:46:28 -3128.975253 22.199011 BFGS: 1057 16:46:28 -3129.616130 21.957558 BFGS: 1058 16:46:28 -3130.249599 21.716695 BFGS: 1059 16:46:29 -3130.875668 21.476399 BFGS: 1060 16:46:29 -3131.494350 21.236669 BFGS: 1061 16:46:29 -3132.105658 20.997510 BFGS: 1062 16:46:30 -3132.709609 20.758935 BFGS: 1063 16:46:30 -3133.306221 20.520958 BFGS: 1064 16:46:30 -3133.895514 20.283596 BFGS: 1065 16:46:31 -3134.477511 20.046867 BFGS: 1066 16:46:31 -3135.052235 19.810788 BFGS: 1067 16:46:31 -3135.619848 19.575380 BFGS: 1068 16:46:32 -3136.180174 19.343915 BFGS: 1069 16:46:32 -3136.733284 19.110983 BFGS: 1070 16:46:32 -3137.279241 18.877938 BFGS: 1071 16:46:33 -3137.818061 18.645618 BFGS: 1072 16:46:33 -3138.349775 18.413991 BFGS: 1073 16:46:33 -3138.874412 18.183119 BFGS: 1074 16:46:33 -3139.392005 17.953029 BFGS: 1075 16:46:34 -3139.902582 17.723744 BFGS: 1076 16:46:34 -3140.406178 17.495287 BFGS: 1077 16:46:34 -3140.902822 17.267677 BFGS: 1078 16:46:34 -3141.392550 17.040932 BFGS: 1079 16:46:34 -3141.875393 16.815071 BFGS: 1080 16:46:35 -3142.351664 16.590111 BFGS: 1081 16:46:35 -3142.821067 16.372669 BFGS: 1082 16:46:36 -3143.283658 16.152277 BFGS: 1083 16:46:36 -3143.739572 15.930760 BFGS: 1084 16:46:36 -3144.188796 15.709934 BFGS: 1085 16:46:37 -3144.631360 15.489877 BFGS: 1086 16:46:37 -3145.067296 15.270743 BFGS: 1087 16:46:37 -3145.496638 15.052581 BFGS: 1088 16:46:38 -3145.919423 14.835424 BFGS: 1089 16:46:38 -3146.335687 14.619291 BFGS: 1090 16:46:38 -3146.745468 14.404199 BFGS: 1091 16:46:39 -3147.148803 14.190159 BFGS: 1092 16:46:39 -3147.545757 13.977183 BFGS: 1093 16:46:40 -3147.936914 13.771619 BFGS: 1094 16:46:40 -3148.321526 13.562561 BFGS: 1095 16:46:40 -3148.699784 13.353710 BFGS: 1096 16:46:41 -3149.071754 13.145387 BFGS: 1097 16:46:41 -3149.437492 12.938031 BFGS: 1098 16:46:42 -3149.797046 12.731734 BFGS: 1099 16:46:42 -3150.150460 12.526542 BFGS: 1100 16:46:43 -3150.497901 12.322471 BFGS: 1101 16:46:43 -3150.839298 12.124047 BFGS: 1102 16:46:44 -3151.174777 11.924619 BFGS: 1103 16:46:44 -3151.504323 11.724430 BFGS: 1104 16:46:44 -3151.827937 11.525229 BFGS: 1105 16:46:44 -3152.145652 11.326920 BFGS: 1106 16:46:45 -3152.457502 11.129689 BFGS: 1107 16:46:45 -3152.763526 10.933573 BFGS: 1108 16:46:45 -3153.063762 10.738607 BFGS: 1109 16:46:45 -3153.358251 10.544803 BFGS: 1110 16:46:46 -3153.647032 10.352169 BFGS: 1111 16:46:46 -3153.930143 10.160708 BFGS: 1112 16:46:47 -3154.207625 9.970420 BFGS: 1113 16:46:47 -3154.479653 9.781305 BFGS: 1114 16:46:48 -3154.746393 9.601395 BFGS: 1115 16:46:48 -3155.007602 9.416170 BFGS: 1116 16:46:49 -3155.263319 9.231138 BFGS: 1117 16:46:49 -3155.513577 9.046837 BFGS: 1118 16:46:49 -3155.758414 8.863519 BFGS: 1119 16:46:50 -3155.997871 8.681286 BFGS: 1120 16:46:50 -3156.231983 8.500174 BFGS: 1121 16:46:50 -3156.460790 8.320196 BFGS: 1122 16:46:51 -3156.684326 8.141353 BFGS: 1123 16:46:51 -3156.902628 7.963640 BFGS: 1124 16:46:52 -3157.115730 7.787050 BFGS: 1125 16:46:52 -3157.323667 7.611575 BFGS: 1126 16:46:52 -3157.526472 7.437206 BFGS: 1127 16:46:52 -3157.724178 7.263931 BFGS: 1128 16:46:53 -3157.916816 7.091740 BFGS: 1129 16:46:53 -3158.104480 6.920622 BFGS: 1130 16:46:54 -3158.287183 6.751415 BFGS: 1131 16:46:54 -3158.464881 6.583086 BFGS: 1132 16:46:54 -3158.637620 6.416280 BFGS: 1133 16:46:55 -3158.805512 6.251345 BFGS: 1134 16:46:55 -3158.968571 6.085564 BFGS: 1135 16:46:55 -3159.126732 5.920838 BFGS: 1136 16:46:55 -3159.280041 5.757832 BFGS: 1137 16:46:55 -3159.428539 5.594778 BFGS: 1138 16:46:55 -3159.572249 5.432801 BFGS: 1139 16:46:55 -3159.711194 5.271612 BFGS: 1140 16:46:56 -3159.845398 5.111367 BFGS: 1141 16:46:56 -3159.974881 4.951998 BFGS: 1142 16:46:56 -3160.099666 4.793513 BFGS: 1143 16:46:57 -3160.219771 4.635883 BFGS: 1144 16:46:57 -3160.335217 4.479095 BFGS: 1145 16:46:57 -3160.446048 4.323127 BFGS: 1146 16:46:58 -3160.552357 4.169559 BFGS: 1147 16:46:58 -3160.654035 4.016282 BFGS: 1148 16:46:58 -3160.751118 3.864101 BFGS: 1149 16:46:58 -3160.843633 3.711460 BFGS: 1150 16:46:59 -3160.931590 3.559639 BFGS: 1151 16:46:59 -3161.015000 3.408284 BFGS: 1152 16:47:00 -3161.093876 3.262246 BFGS: 1153 16:47:00 -3161.168229 3.201705 BFGS: 1154 16:47:00 -3161.238069 3.142127 BFGS: 1155 16:47:00 -3161.303404 3.083489 BFGS: 1156 16:47:01 -3161.364244 3.025813 BFGS: 1157 16:47:01 -3161.420803 2.969105 BFGS: 1158 16:47:01 -3161.472965 2.906754 BFGS: 1159 16:47:01 -3161.520613 2.855896 BFGS: 1160 16:47:02 -3161.563803 2.798687 BFGS: 1161 16:47:02 -3161.602534 2.746253 BFGS: 1162 16:47:02 -3161.636817 2.693199 BFGS: 1163 16:47:03 -3161.666653 2.642512 BFGS: 1164 16:47:03 -3161.692052 2.592596 BFGS: 1165 16:47:03 -3161.713022 2.544430 BFGS: 1166 16:47:04 -3161.729635 2.497565 BFGS: 1167 16:47:04 -3161.741903 2.448499 BFGS: 1168 16:47:04 -3161.749840 2.410326 BFGS: 1169 16:47:05 -3161.753565 2.361769 BFGS: 1170 16:47:05 -3161.754155 2.361597 BFGS: 1171 16:47:05 -3161.754422 2.360572 BFGS: 1172 16:47:06 -3161.754575 2.373885 BFGS: 1173 16:47:06 -3161.754765 2.392612 BFGS: 1174 16:47:07 -3161.754926 2.422814 BFGS: 1175 16:47:07 -3161.755052 2.441614 BFGS: 1176 16:47:08 -3161.755110 2.452832 BFGS: 1177 16:47:08 -3161.755144 2.448787 BFGS: 1178 16:47:08 -3161.755164 2.447040 BFGS: 1179 16:47:09 -3161.755178 2.438837 BFGS: 1180 16:47:09 -3161.755186 2.435785 BFGS: 1181 16:47:09 -3161.755190 2.431443 BFGS: 1182 16:47:10 -3161.755192 2.430734 BFGS: 1183 16:47:10 -3161.755193 2.429346 BFGS: 1184 16:47:10 -3161.755193 2.429202 BFGS: 1185 16:47:11 -3161.755193 2.428649 BFGS: 1186 16:47:11 -3161.755193 2.428645 BFGS: 1187 16:47:11 -3161.755194 2.428343 BFGS: 1188 16:47:12 -3161.755194 2.428258 BFGS: 1189 16:47:12 -3161.755194 2.427877 BFGS: 1190 16:47:12 -3161.755194 2.427424 BFGS: 1191 16:47:13 -3161.755196 2.426533 BFGS: 1192 16:47:13 -3161.755200 2.425153 BFGS: 1193 16:47:13 -3161.755210 2.422802 BFGS: 1194 16:47:14 -3161.755236 2.418960 BFGS: 1195 16:47:14 -3161.755304 2.412516 BFGS: 1196 16:47:15 -3161.755482 2.401656 BFGS: 1197 16:47:15 -3161.755949 2.382904 BFGS: 1198 16:47:15 -3161.757167 2.375709 BFGS: 1199 16:47:16 -3161.760334 2.468684 BFGS: 1200 16:47:16 -3161.768470 2.595779 BFGS: 1201 16:47:16 -3161.788729 2.736781 BFGS: 1202 16:47:17 -3161.834574 2.794908 BFGS: 1203 16:47:17 -3161.911679 2.578609 BFGS: 1204 16:47:17 -3162.038162 1.959371 BFGS: 1205 16:47:18 -3162.108360 1.011283 BFGS: 1206 16:47:18 -3162.130603 0.326844 BFGS: 1207 16:47:18 -3162.133991 0.055958 BFGS: 1208 16:47:19 -3162.134131 0.017963 BFGS: 1209 16:47:19 -3162.134134 0.002775 BFGS: 1210 16:47:19 -3162.134134 0.000390 BFGS: 1211 16:47:19 -3162.134134 0.000093 BFGS: 1212 16:47:20 -3162.134134 0.000011 BFGS: 1213 16:47:20 -3162.134134 0.000002 BFGS: 1214 16:47:20 -3162.134134 0.000001 BFGS: 1215 16:47:21 -3162.134134 0.000000 BFGS: 1216 16:47:21 -3162.134134 0.000000 BFGS: 1217 16:47:21 -3162.134134 0.000000 Minimization converged after 1217 steps. Maximum force component: 9.027507059073398e-09 eV/Angstrom Maximum stress component: 4.643672016114342e-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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 2.32334536e-01] [0.00000000e+00 1.00000000e+00 7.32334536e-01] [6.66666667e-01 3.33333333e-01 5.65667870e-01] [6.66666667e-01 3.33333333e-01 6.56678695e-02] [3.33333333e-01 6.66666667e-01 8.99001203e-01] [3.33333333e-01 6.66666667e-01 3.99001203e-01] [0.00000000e+00 1.00000000e+00 6.34770270e-02] [3.04967347e-17 7.02605031e-17 5.63477027e-01] [6.66666667e-01 3.33333333e-01 3.96810360e-01] [6.66666667e-01 3.33333333e-01 8.96810360e-01] [3.33333333e-01 6.66666667e-01 7.30143694e-01] [3.33333333e-01 6.66666667e-01 2.30143694e-01] [6.66666667e-01 9.99587295e-01 4.81239115e-01] [4.12704987e-04 6.67079372e-01 4.81239115e-01] [3.32920628e-01 3.33333333e-01 4.81239115e-01] [4.12704987e-04 3.33333333e-01 9.81239115e-01] [3.32920628e-01 9.99587295e-01 9.81239115e-01] [6.66666667e-01 6.67079372e-01 9.81239115e-01] [3.33333333e-01 3.32920628e-01 8.14572448e-01] [6.67079372e-01 4.12704988e-04 8.14572448e-01] [9.99587295e-01 6.66666667e-01 8.14572448e-01] [6.67079372e-01 6.66666667e-01 3.14572448e-01] [9.99587295e-01 3.32920628e-01 3.14572448e-01] [3.33333333e-01 4.12704988e-04 3.14572448e-01] [7.35743349e-13 6.66253962e-01 1.47905782e-01] [3.33746038e-01 3.33746038e-01 1.47905782e-01] [6.66253962e-01 1.00000000e+00 1.47905782e-01] [3.33746038e-01 1.00000000e+00 6.47905782e-01] [6.66253962e-01 6.66253962e-01 6.47905782e-01] [7.40761277e-13 3.33746038e-01 6.47905782e-01] [0.00000000e+00 1.00000000e+00 8.97905782e-01] [3.60438972e-17 8.13548283e-17 3.97905782e-01] [6.66666667e-01 3.33333333e-01 2.31239115e-01] [6.66666667e-01 3.33333333e-01 7.31239115e-01] [3.33333333e-01 6.66666667e-01 5.64572448e-01] [3.33333333e-01 6.66666667e-01 6.45724483e-02] [6.66378836e-01 2.73836662e-13 6.47905782e-01] [1.00000000e+00 6.66378836e-01 6.47905782e-01] [3.33621164e-01 3.33621164e-01 6.47905782e-01] [1.00000000e+00 3.33621164e-01 1.47905782e-01] [3.33621164e-01 2.73285100e-13 1.47905782e-01] [6.66378836e-01 6.66378836e-01 1.47905782e-01] [3.33045502e-01 3.33333333e-01 9.81239115e-01] [6.66666667e-01 9.99712169e-01 9.81239115e-01] [2.87831003e-04 6.66954498e-01 9.81239115e-01] [6.66666667e-01 6.66954498e-01 4.81239115e-01] [2.87831003e-04 3.33333333e-01 4.81239115e-01] [3.33045502e-01 9.99712169e-01 4.81239115e-01] [9.99712169e-01 6.66666667e-01 3.14572448e-01] [3.33333333e-01 3.33045502e-01 3.14572448e-01] [6.66954498e-01 2.87831003e-04 3.14572448e-01] [3.33333333e-01 2.87831003e-04 8.14572448e-01] [6.66954498e-01 6.66666667e-01 8.14572448e-01] [9.99712169e-01 3.33045502e-01 8.14572448e-01]] cellpar = Cell([[4.048898876095693, 3.3342659026219365e-16, -3.190938537667223e-15], [-2.0244494380478466, 3.50644928405296, -7.192309308098383e-15], [-7.996424297855031e-15, -2.5210745953422593e-14, 8.381271896579253]]) forces = [[ 8.61303134e-24 2.71546121e-23 -9.02750706e-09] [ 8.61294049e-24 2.71546908e-23 -9.02750706e-09] [ 8.61298592e-24 2.71546121e-23 -9.02750706e-09] [ 8.61307677e-24 2.71544547e-23 -9.02750706e-09] [ 8.61289506e-24 2.71546121e-23 -9.02750706e-09] [ 8.61307677e-24 2.71544547e-23 -9.02750706e-09] [-6.81732061e-24 -2.14933240e-23 7.14542095e-09] [-6.81732061e-24 -2.14933240e-23 7.14542095e-09] [-6.81732061e-24 -2.14933240e-23 7.14542095e-09] [-6.81732061e-24 -2.14933240e-23 7.14542095e-09] [-6.81732061e-24 -2.14933240e-23 7.14542095e-09] [-6.81732061e-24 -2.14933240e-23 7.14542095e-09] [-4.18542446e-10 -5.89555866e-09 6.21242804e-09] [ 5.31497479e-09 2.58531094e-09 6.21242804e-09] [-4.89643235e-09 3.31024772e-09 6.21242804e-09] [ 4.89643235e-09 3.31024772e-09 6.21242804e-09] [ 4.18542446e-10 -5.89555866e-09 6.21242804e-09] [-5.31497479e-09 2.58531094e-09 6.21242804e-09] [-4.18542446e-10 -5.89555866e-09 6.21242804e-09] [ 5.31497479e-09 2.58531094e-09 6.21242804e-09] [-4.89643235e-09 3.31024772e-09 6.21242804e-09] [ 4.89643235e-09 3.31024772e-09 6.21242804e-09] [ 4.18542446e-10 -5.89555866e-09 6.21242804e-09] [-5.31497479e-09 2.58531094e-09 6.21242804e-09] [-4.18542446e-10 -5.89555866e-09 6.21242804e-09] [ 5.31497479e-09 2.58531094e-09 6.21242804e-09] [-4.89643235e-09 3.31024772e-09 6.21242804e-09] [ 4.89643235e-09 3.31024772e-09 6.21242804e-09] [ 4.18542446e-10 -5.89555866e-09 6.21242804e-09] [-5.31497479e-09 2.58531094e-09 6.21242804e-09] [ 4.17360993e-26 1.31440371e-25 -4.36971395e-11] [ 4.16679603e-26 1.31440371e-25 -4.36971395e-11] [ 4.16906733e-26 1.31440371e-25 -4.36971395e-11] [ 4.16906733e-26 1.31440371e-25 -4.36971395e-11] [ 4.17360993e-26 1.31440371e-25 -4.36971395e-11] [ 4.16906733e-26 1.31440371e-25 -4.36971395e-11] [-3.57671283e-09 3.18416064e-09 -5.57048243e-09] [-9.69207588e-10 -4.68960449e-09 -5.57048243e-09] [ 4.54592042e-09 1.50544385e-09 -5.57048243e-09] [-4.54592042e-09 1.50544385e-09 -5.57048243e-09] [ 3.57671283e-09 3.18416064e-09 -5.57048243e-09] [ 9.69207588e-10 -4.68960449e-09 -5.57048243e-09] [-3.57671283e-09 3.18416064e-09 -5.57048243e-09] [-9.69207588e-10 -4.68960449e-09 -5.57048243e-09] [ 4.54592042e-09 1.50544385e-09 -5.57048243e-09] [-4.54592042e-09 1.50544385e-09 -5.57048243e-09] [ 3.57671283e-09 3.18416064e-09 -5.57048243e-09] [ 9.69207588e-10 -4.68960449e-09 -5.57048243e-09] [-3.57671283e-09 3.18416064e-09 -5.57048243e-09] [-9.69207588e-10 -4.68960449e-09 -5.57048243e-09] [ 4.54592042e-09 1.50544385e-09 -5.57048243e-09] [-4.54592042e-09 1.50544385e-09 -5.57048243e-09] [ 3.57671283e-09 3.18416064e-09 -5.57048243e-09] [ 9.69207588e-10 -4.68960449e-09 -5.57048243e-09]] stress = [ 1.01459685e-10 1.01459685e-10 4.64367202e-10 1.83969728e-24 -1.79340712e-25 -8.49770268e-26] energy per atom = -58.55803952005883 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B4_hR18_161_2ab_ab, while relaxed is A5B4_hR18_167_ce_be. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.