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 13:52:27 1422.129276 1047.895617 BFGS: 1 13:52:28 34.818484 284.617402 BFGS: 2 13:52:29 -30.667741 305.612960 BFGS: 3 13:52:30 -63.877674 260.713342 BFGS: 4 13:52:30 -182.686895 182.680260 BFGS: 5 13:52:31 -236.084508 146.345015 BFGS: 6 13:52:32 -290.447861 107.535004 BFGS: 7 13:52:32 -337.049371 90.792142 BFGS: 8 13:52:33 -373.141124 76.698869 BFGS: 9 13:52:34 -397.511468 60.492298 BFGS: 10 13:52:35 -411.855454 43.519815 BFGS: 11 13:52:35 -419.104449 27.684143 BFGS: 12 13:52:36 -421.623447 18.679556 BFGS: 13 13:52:37 -423.051135 13.000950 BFGS: 14 13:52:37 -424.148663 10.083169 BFGS: 15 13:52:38 -425.124514 7.838968 BFGS: 16 13:52:39 -426.046912 6.002642 BFGS: 17 13:52:40 -426.941002 6.069221 BFGS: 18 13:52:40 -427.821835 6.238045 BFGS: 19 13:52:41 -428.699089 6.374566 BFGS: 20 13:52:42 -429.578823 6.491620 BFGS: 21 13:52:43 -430.463030 6.592548 BFGS: 22 13:52:43 -431.345948 6.662232 BFGS: 23 13:52:44 -432.230066 6.700001 BFGS: 24 13:52:45 -433.112856 6.717520 BFGS: 25 13:52:46 -433.992282 6.718599 BFGS: 26 13:52:46 -434.868266 6.704305 BFGS: 27 13:52:47 -435.736796 6.685898 BFGS: 28 13:52:48 -436.599506 7.248154 BFGS: 29 13:52:48 -437.443707 7.783371 BFGS: 30 13:52:49 -438.302762 8.279625 BFGS: 31 13:52:50 -439.274077 8.644303 BFGS: 32 13:52:51 -440.020286 9.134054 BFGS: 33 13:52:51 -440.731109 9.647962 BFGS: 34 13:52:52 -441.523036 10.011291 BFGS: 35 13:52:52 -442.312937 10.338038 BFGS: 36 13:52:53 -443.106201 10.633248 BFGS: 37 13:52:54 -443.903934 10.882773 BFGS: 38 13:52:55 -444.711291 11.125061 BFGS: 39 13:52:55 -445.519308 11.344078 BFGS: 40 13:52:56 -446.335298 11.539288 BFGS: 41 13:52:56 -447.159014 11.713302 BFGS: 42 13:52:57 -447.991918 11.867303 BFGS: 43 13:52:58 -448.838960 11.995732 BFGS: 44 13:52:58 -449.696396 12.112519 BFGS: 45 13:52:59 -450.574216 12.206933 BFGS: 46 13:53:00 -451.456730 12.292792 BFGS: 47 13:53:01 -452.354277 12.362954 BFGS: 48 13:53:01 -453.265460 12.416851 BFGS: 49 13:53:02 -454.199835 12.449292 BFGS: 50 13:53:03 -455.136331 12.477249 BFGS: 51 13:53:04 -456.091018 12.493059 BFGS: 52 13:53:05 -457.058348 12.493917 BFGS: 53 13:53:05 -458.042128 12.480554 BFGS: 54 13:53:06 -459.043289 12.454819 BFGS: 55 13:53:07 -460.070715 12.403679 BFGS: 56 13:53:07 -461.110103 12.350917 BFGS: 57 13:53:08 -462.172207 12.286058 BFGS: 58 13:53:09 -463.252410 12.211361 BFGS: 59 13:53:10 -464.361229 12.114839 BFGS: 60 13:53:10 -465.484993 12.016832 BFGS: 61 13:53:11 -466.638616 11.969923 BFGS: 62 13:53:12 -467.815794 11.951118 BFGS: 63 13:53:13 -469.024104 11.925562 BFGS: 64 13:53:13 -470.266155 11.893134 BFGS: 65 13:53:14 -471.544243 11.854144 BFGS: 66 13:53:15 -472.864179 11.809081 BFGS: 67 13:53:16 -474.231565 11.758261 BFGS: 68 13:53:16 -475.647431 11.701723 BFGS: 69 13:53:17 -477.126893 11.640283 BFGS: 70 13:53:18 -478.679186 11.574049 BFGS: 71 13:53:19 -480.323056 11.503537 BFGS: 72 13:53:19 -482.078328 11.428998 BFGS: 73 13:53:20 -483.967161 11.350551 BFGS: 74 13:53:21 -486.000902 11.267874 BFGS: 75 13:53:22 -488.159187 11.264598 BFGS: 76 13:53:22 -490.360674 11.376448 BFGS: 77 13:53:23 -492.376429 11.398884 BFGS: 78 13:53:24 -493.914215 11.255827 BFGS: 79 13:53:25 -497.693421 11.694831 BFGS: 80 13:53:25 -502.024796 12.027109 BFGS: 81 13:53:26 -506.960650 12.259333 BFGS: 82 13:53:27 -512.813471 12.433375 BFGS: 83 13:53:28 -519.912765 12.468857 BFGS: 84 13:53:29 -527.241575 12.172671 BFGS: 85 13:53:29 -530.919191 11.826574 BFGS: 86 13:53:30 -533.300919 11.610287 BFGS: 87 13:53:31 -535.348757 11.479763 BFGS: 88 13:53:32 -537.268302 11.407575 BFGS: 89 13:53:33 -539.126670 11.361806 BFGS: 90 13:53:34 -540.957769 11.336722 BFGS: 91 13:53:35 -542.775527 11.325804 BFGS: 92 13:53:36 -544.625573 11.285283 BFGS: 93 13:53:37 -546.476504 11.087133 BFGS: 94 13:53:38 -548.544553 11.348985 BFGS: 95 13:53:38 -550.521366 11.537396 BFGS: 96 13:53:39 -552.748364 11.884972 BFGS: 97 13:53:40 -554.616792 11.916903 BFGS: 98 13:53:41 -556.427557 11.878279 BFGS: 99 13:53:42 -558.463786 12.039328 BFGS: 100 13:53:43 -560.780471 12.430429 BFGS: 101 13:53:44 -562.788699 12.519087 BFGS: 102 13:53:44 -564.819189 12.619774 BFGS: 103 13:53:45 -566.863685 12.718445 BFGS: 104 13:53:46 -568.925634 12.816312 BFGS: 105 13:53:47 -571.006288 12.913542 BFGS: 106 13:53:48 -573.106895 13.010062 BFGS: 107 13:53:50 -575.228570 13.105841 BFGS: 108 13:53:51 -577.374217 13.210008 BFGS: 109 13:53:52 -579.549067 13.299646 BFGS: 110 13:53:53 -581.747125 13.393912 BFGS: 111 13:53:53 -583.969983 13.486170 BFGS: 112 13:53:54 -586.218292 13.577685 BFGS: 113 13:53:55 -588.493100 13.668078 BFGS: 114 13:53:56 -590.795325 13.757346 BFGS: 115 13:53:57 -593.125872 13.845408 BFGS: 116 13:53:58 -595.485834 13.932198 BFGS: 117 13:53:59 -597.877699 14.023867 BFGS: 118 13:53:59 -600.298377 14.106051 BFGS: 119 13:54:00 -602.751558 14.188884 BFGS: 120 13:54:01 -605.236535 14.269777 BFGS: 121 13:54:02 -607.753856 14.349065 BFGS: 122 13:54:03 -610.303664 14.426574 BFGS: 123 13:54:04 -612.886015 14.502227 BFGS: 124 13:54:05 -615.500777 14.575931 BFGS: 125 13:54:06 -618.147640 14.647602 BFGS: 126 13:54:07 -620.826868 14.735798 BFGS: 127 13:54:08 -623.535547 14.803031 BFGS: 128 13:54:08 -626.275070 14.873613 BFGS: 129 13:54:10 -629.044083 14.937576 BFGS: 130 13:54:10 -631.843034 15.011823 BFGS: 131 13:54:11 -634.668660 15.069172 BFGS: 132 13:54:12 -637.485237 15.125192 BFGS: 133 13:54:13 -640.233429 15.177410 BFGS: 134 13:54:14 -642.906372 15.226287 BFGS: 135 13:54:15 -645.498584 15.272417 BFGS: 136 13:54:16 -648.001479 15.316200 BFGS: 137 13:54:17 -650.416897 15.357095 BFGS: 138 13:54:19 -652.744364 15.402910 BFGS: 139 13:54:20 -655.003413 15.440000 BFGS: 140 13:54:21 -657.179367 15.477360 BFGS: 141 13:54:22 -659.282248 15.513572 BFGS: 142 13:54:23 -661.323038 15.549405 BFGS: 143 13:54:24 -663.314060 15.589907 BFGS: 144 13:54:25 -665.285467 15.624181 BFGS: 145 13:54:26 -667.219215 15.660125 BFGS: 146 13:54:27 -669.129743 15.696202 BFGS: 147 13:54:28 -671.025371 15.732502 BFGS: 148 13:54:29 -672.912272 15.769138 BFGS: 149 13:54:30 -674.794856 15.806155 BFGS: 150 13:54:31 -676.676096 15.843572 BFGS: 151 13:54:32 -678.557790 15.881376 BFGS: 152 13:54:33 -680.440774 15.919533 BFGS: 153 13:54:34 -682.325090 15.957985 BFGS: 154 13:54:35 -684.210102 15.996662 BFGS: 155 13:54:36 -686.094596 16.035482 BFGS: 156 13:54:37 -687.976854 16.074356 BFGS: 157 13:54:38 -689.854721 16.113192 BFGS: 158 13:54:39 -691.725661 16.151905 BFGS: 159 13:54:40 -693.586817 16.190419 BFGS: 160 13:54:41 -695.435056 16.228677 BFGS: 161 13:54:42 -697.267838 16.284866 BFGS: 162 13:54:43 -699.081522 16.326855 BFGS: 163 13:54:44 -700.882000 16.363726 BFGS: 164 13:54:45 -702.654100 16.401457 BFGS: 165 13:54:46 -704.372805 16.439475 BFGS: 166 13:54:47 -706.056931 16.488198 BFGS: 167 13:54:48 -707.812966 16.539194 BFGS: 168 13:54:49 -709.591760 16.589519 BFGS: 169 13:54:50 -711.404903 16.641868 BFGS: 170 13:54:51 -713.238525 16.694738 BFGS: 171 13:54:51 -715.102390 16.748657 BFGS: 172 13:54:52 -716.989071 16.808648 BFGS: 173 13:54:53 -718.904038 16.865377 BFGS: 174 13:54:54 -720.846934 16.921354 BFGS: 175 13:54:55 -722.813243 16.979143 BFGS: 176 13:54:56 -724.804193 17.035158 BFGS: 177 13:54:57 -726.818763 17.099191 BFGS: 178 13:54:58 -728.830783 17.159991 BFGS: 179 13:54:59 -730.927344 17.218881 BFGS: 180 13:55:00 -732.993736 17.278860 BFGS: 181 13:55:01 -735.158091 17.339856 BFGS: 182 13:55:02 -737.277763 17.407748 BFGS: 183 13:55:03 -739.482178 17.473236 BFGS: 184 13:55:04 -741.675877 17.534941 BFGS: 185 13:55:05 -743.912927 17.599832 BFGS: 186 13:55:06 -746.163239 17.667087 BFGS: 187 13:55:06 -748.465521 17.730342 BFGS: 188 13:55:07 -750.770152 17.797898 BFGS: 189 13:55:08 -753.139476 17.863530 BFGS: 190 13:55:09 -755.505804 17.935063 BFGS: 191 13:55:10 -757.916182 18.002157 BFGS: 192 13:55:11 -760.335054 18.071854 BFGS: 193 13:55:12 -762.822608 18.140439 BFGS: 194 13:55:13 -765.285844 18.211950 BFGS: 195 13:55:14 -767.731551 18.279154 BFGS: 196 13:55:15 -770.152454 18.348196 BFGS: 197 13:55:16 -772.557403 18.412915 BFGS: 198 13:55:17 -774.939635 18.480248 BFGS: 199 13:55:18 -777.306955 18.543401 BFGS: 200 13:55:19 -779.654452 18.608239 BFGS: 201 13:55:21 -781.988574 18.676833 BFGS: 202 13:55:22 -784.308368 18.741515 BFGS: 203 13:55:23 -786.613816 18.800184 BFGS: 204 13:55:24 -788.906397 18.868877 BFGS: 205 13:55:25 -791.190225 18.932252 BFGS: 206 13:55:26 -793.459511 18.991989 BFGS: 207 13:55:27 -795.719691 19.051383 BFGS: 208 13:55:28 -797.968284 19.104529 BFGS: 209 13:55:29 -800.208030 19.160029 BFGS: 210 13:55:31 -802.437979 19.210709 BFGS: 211 13:55:32 -804.660104 19.262200 BFGS: 212 13:55:33 -806.873714 19.309461 BFGS: 213 13:55:34 -809.080421 19.356392 BFGS: 214 13:55:35 -811.279386 19.399283 BFGS: 215 13:55:36 -813.472239 19.440699 BFGS: 216 13:55:37 -815.657476 19.478286 BFGS: 217 13:55:38 -817.837351 20.333301 BFGS: 218 13:55:39 -820.008969 21.475446 BFGS: 219 13:55:40 -822.175281 22.362765 BFGS: 220 13:55:41 -824.336599 23.583773 BFGS: 221 13:55:42 -826.490390 24.501535 BFGS: 222 13:55:43 -828.635572 25.665799 BFGS: 223 13:55:45 -830.773339 26.675200 BFGS: 224 13:55:46 -832.900460 27.799002 BFGS: 225 13:55:47 -835.017985 28.850036 BFGS: 226 13:55:48 -837.124442 29.952886 BFGS: 227 13:55:49 -839.221569 31.027529 BFGS: 228 13:55:50 -841.306086 32.106328 BFGS: 229 13:55:51 -843.375776 33.179003 BFGS: 230 13:55:53 -845.431120 34.226995 BFGS: 231 13:55:54 -847.469375 35.292058 BFGS: 232 13:55:54 -849.492615 36.293832 BFGS: 233 13:55:55 -851.497170 37.345931 BFGS: 234 13:55:57 -853.486663 38.304420 BFGS: 235 13:55:58 -855.458394 39.318537 BFGS: 236 13:55:59 -857.418515 40.255851 BFGS: 237 13:56:00 -859.362608 41.210101 BFGS: 238 13:56:01 -861.294407 42.141924 BFGS: 239 13:56:02 -863.214627 43.046757 BFGS: 240 13:56:03 -865.127673 43.977242 BFGS: 241 13:56:04 -867.036030 44.857611 BFGS: 242 13:56:05 -868.944001 45.816587 BFGS: 243 13:56:06 -870.858237 46.717179 BFGS: 244 13:56:07 -872.782907 47.735027 BFGS: 245 13:56:08 -874.722686 48.711915 BFGS: 246 13:56:10 -876.617161 49.399004 BFGS: 247 13:56:11 -878.376889 50.463745 BFGS: 248 13:56:12 -880.037833 51.016985 BFGS: 249 13:56:13 -881.656112 51.661734 BFGS: 250 13:56:14 -883.262689 52.161410 BFGS: 251 13:56:15 -884.866504 52.667476 BFGS: 252 13:56:16 -886.470350 53.118479 BFGS: 253 13:56:17 -888.074388 53.561768 BFGS: 254 13:56:18 -889.681004 53.978862 BFGS: 255 13:56:19 -891.288118 54.383359 BFGS: 256 13:56:21 -892.898249 54.771391 BFGS: 257 13:56:22 -894.509510 55.146877 BFGS: 258 13:56:23 -896.123877 55.510718 BFGS: 259 13:56:24 -897.739814 55.865978 BFGS: 260 13:56:25 -899.362372 56.204193 BFGS: 261 13:56:26 -900.995671 56.522072 BFGS: 262 13:56:27 -902.647291 56.824547 BFGS: 263 13:56:28 -904.318968 57.107279 BFGS: 264 13:56:29 -906.016846 57.376676 BFGS: 265 13:56:30 -907.741103 57.625259 BFGS: 266 13:56:31 -909.497949 57.862979 BFGS: 267 13:56:33 -911.286139 58.076814 BFGS: 268 13:56:34 -913.113031 58.284777 BFGS: 269 13:56:35 -914.974046 58.450897 BFGS: 270 13:56:36 -916.881445 58.637251 BFGS: 271 13:56:37 -918.825947 58.762716 BFGS: 272 13:56:38 -920.827005 58.966970 BFGS: 273 13:56:39 -922.823973 59.307728 BFGS: 274 13:56:40 -924.952752 59.332959 BFGS: 275 13:56:41 -927.086994 59.556665 BFGS: 276 13:56:42 -929.249077 59.593093 BFGS: 277 13:56:43 -931.444006 59.715463 BFGS: 278 13:56:45 -933.680985 59.742172 BFGS: 279 13:56:46 -935.961164 59.827876 BFGS: 280 13:56:47 -938.281012 59.861847 BFGS: 281 13:56:48 -940.638823 59.929408 BFGS: 282 13:56:49 -943.031678 59.970460 BFGS: 283 13:56:51 -945.458175 60.031886 BFGS: 284 13:56:52 -947.914308 60.086060 BFGS: 285 13:56:53 -950.396194 60.147015 BFGS: 286 13:56:54 -952.903739 60.206672 BFGS: 287 13:56:56 -955.430195 60.284642 BFGS: 288 13:56:57 -957.987618 60.339075 BFGS: 289 13:56:59 -960.572809 60.421919 BFGS: 290 13:57:00 -963.177607 60.485687 BFGS: 291 13:57:01 -965.793979 60.586167 BFGS: 292 13:57:03 -968.420530 60.660289 BFGS: 293 13:57:04 -971.056448 60.753135 BFGS: 294 13:57:05 -973.702335 60.845997 BFGS: 295 13:57:07 -976.355893 60.934160 BFGS: 296 13:57:08 -979.019964 61.021612 BFGS: 297 13:57:09 -981.693639 61.122631 BFGS: 298 13:57:10 -984.366157 61.192855 BFGS: 299 13:57:11 -987.053140 61.282682 BFGS: 300 13:57:13 -989.746375 61.358909 BFGS: 301 13:57:14 -992.447018 61.447040 BFGS: 302 13:57:15 -995.152136 61.527217 BFGS: 303 13:57:16 -997.860812 61.614445 BFGS: 304 13:57:18 -1000.571295 61.695976 BFGS: 305 13:57:19 -1003.282766 61.781074 BFGS: 306 13:57:20 -1005.988840 61.874004 BFGS: 307 13:57:21 -1008.690109 61.947069 BFGS: 308 13:57:23 -1011.390490 62.016168 BFGS: 309 13:57:24 -1014.092633 62.084312 BFGS: 310 13:57:25 -1016.792514 62.166277 BFGS: 311 13:57:26 -1019.487472 62.230790 BFGS: 312 13:57:27 -1022.178990 62.317466 BFGS: 313 13:57:28 -1024.858533 62.384788 BFGS: 314 13:57:29 -1027.522139 62.460660 BFGS: 315 13:57:30 -1030.169786 62.520147 BFGS: 316 13:57:32 -1032.800396 62.583754 BFGS: 317 13:57:33 -1035.403688 62.645182 BFGS: 318 13:57:34 -1037.979860 62.690045 BFGS: 319 13:57:35 -1040.548953 62.730276 BFGS: 320 13:57:36 -1043.114749 62.760544 BFGS: 321 13:57:37 -1045.688341 62.796600 BFGS: 322 13:57:38 -1048.278879 62.857610 BFGS: 323 13:57:39 -1050.883785 62.921505 BFGS: 324 13:57:40 -1053.504012 63.007854 BFGS: 325 13:57:42 -1056.137597 63.102186 BFGS: 326 13:57:43 -1058.783847 63.215665 BFGS: 327 13:57:44 -1061.441547 63.337710 BFGS: 328 13:57:45 -1064.110579 63.475435 BFGS: 329 13:57:46 -1066.785498 63.620928 BFGS: 330 13:57:47 -1069.464736 63.767916 BFGS: 331 13:57:49 -1072.160450 63.932579 BFGS: 332 13:57:50 -1074.858583 64.097830 BFGS: 333 13:57:51 -1077.568072 64.287467 BFGS: 334 13:57:52 -1080.277145 64.476456 BFGS: 335 13:57:53 -1082.982833 64.687499 BFGS: 336 13:57:54 -1085.685375 64.888435 BFGS: 337 13:57:55 -1088.385393 65.106807 BFGS: 338 13:57:57 -1091.074840 65.330228 BFGS: 339 13:57:58 -1093.753845 65.541811 BFGS: 340 13:57:59 -1096.422328 65.775876 BFGS: 341 13:58:00 -1099.075230 65.990625 BFGS: 342 13:58:01 -1101.708895 66.225681 BFGS: 343 13:58:02 -1104.328305 66.445507 BFGS: 344 13:58:04 -1106.926930 66.674723 BFGS: 345 13:58:05 -1109.511572 66.884392 BFGS: 346 13:58:06 -1112.068527 67.121608 BFGS: 347 13:58:07 -1114.604837 67.318377 BFGS: 348 13:58:09 -1117.117598 67.545275 BFGS: 349 13:58:10 -1119.607382 67.733641 BFGS: 350 13:58:11 -1122.073210 67.948247 BFGS: 351 13:58:12 -1124.503456 68.117197 BFGS: 352 13:58:13 -1126.916200 68.320581 BFGS: 353 13:58:15 -1129.307280 68.468179 BFGS: 354 13:58:16 -1131.673564 68.672755 BFGS: 355 13:58:17 -1134.008880 68.803978 BFGS: 356 13:58:18 -1136.324372 69.009861 BFGS: 357 13:58:20 -1138.607808 69.138658 BFGS: 358 13:58:21 -1140.867489 69.325643 BFGS: 359 13:58:22 -1143.106852 69.419239 BFGS: 360 13:58:24 -1145.325078 69.592085 BFGS: 361 13:58:25 -1147.520465 69.664634 BFGS: 362 13:58:26 -1149.690438 69.804713 BFGS: 363 13:58:27 -1151.844228 69.858690 BFGS: 364 13:58:29 -1153.978249 69.989566 BFGS: 365 13:58:30 -1156.086243 70.025862 BFGS: 366 13:58:31 -1158.184955 70.126246 BFGS: 367 13:58:32 -1160.261553 70.128751 BFGS: 368 13:58:33 -1162.328815 70.185705 BFGS: 369 13:58:34 -1164.379217 70.131194 BFGS: 370 13:58:36 -1166.419463 70.142999 BFGS: 371 13:58:36 -1168.441755 70.028435 BFGS: 372 13:58:38 -1170.452795 69.989337 BFGS: 373 13:58:39 -1172.438727 69.760482 BFGS: 374 13:58:40 -1174.406338 69.611491 BFGS: 375 13:58:41 -1176.320422 69.200203 BFGS: 376 13:58:42 -1178.188711 68.872417 BFGS: 377 13:58:43 -1179.963177 68.132875 BFGS: 378 13:58:44 -1181.675683 67.488696 BFGS: 379 13:58:45 -1183.287120 66.220881 BFGS: 380 13:58:46 -1184.902591 65.079319 BFGS: 381 13:58:48 -1186.390085 63.397106 BFGS: 382 13:58:50 -1188.260147 60.251792 BFGS: 383 13:58:51 -1189.672068 59.385015 BFGS: 384 13:58:53 -1190.906007 57.909246 BFGS: 385 13:58:54 -1192.035821 56.716970 BFGS: 386 13:58:55 -1193.102699 55.383664 BFGS: 387 13:58:56 -1194.137269 54.257883 BFGS: 388 13:58:58 -1195.143941 52.992326 BFGS: 389 13:58:59 -1196.137371 51.895769 BFGS: 390 13:59:00 -1197.116790 50.685990 BFGS: 391 13:59:02 -1198.090562 49.599929 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14:07:59 -1878.409228 30.738910 BFGS: 749 14:08:00 -1883.056689 30.300083 BFGS: 750 14:08:02 -1887.564540 29.803150 BFGS: 751 14:08:04 -1891.925116 29.189230 BFGS: 752 14:08:05 -1896.102952 28.506895 BFGS: 753 14:08:07 -1900.086088 27.680394 BFGS: 754 14:08:09 -1903.820930 26.738802 BFGS: 755 14:08:11 -1907.281181 25.650245 BFGS: 756 14:08:13 -1910.418649 24.397424 BFGS: 757 14:08:15 -1913.188614 22.980952 BFGS: 758 14:08:17 -1915.549218 21.394230 BFGS: 759 14:08:18 -1917.463612 19.612802 BFGS: 760 14:08:20 -1918.922277 18.539386 BFGS: 761 14:08:22 -1919.977754 18.730743 BFGS: 762 14:08:24 -1920.796135 19.179251 BFGS: 763 14:08:25 -1921.426257 19.954928 BFGS: 764 14:08:27 -1922.446140 22.019518 BFGS: 765 14:08:29 -1923.652132 24.954290 BFGS: 766 14:08:31 -1925.322758 29.265654 BFGS: 767 14:08:33 -1927.338714 33.365376 BFGS: 768 14:08:34 -1931.030343 38.783929 BFGS: 769 14:08:36 -1936.887993 44.457568 BFGS: 770 14:08:38 -1946.096867 50.080551 BFGS: 771 14:08:39 -1954.794856 53.148655 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14:10:01 -2462.336673 136.955676 BFGS: 820 14:10:02 -2465.560054 135.314167 BFGS: 821 14:10:04 -2471.417235 145.937912 BFGS: 822 14:10:06 -2477.856716 157.368283 BFGS: 823 14:10:08 -2483.623029 164.458641 BFGS: 824 14:10:10 -2488.714968 168.137576 BFGS: 825 14:10:12 -2493.481958 168.847783 BFGS: 826 14:10:14 -2498.168726 167.753955 BFGS: 827 14:10:16 -2502.979673 164.847214 BFGS: 828 14:10:18 -2507.994005 160.747364 BFGS: 829 14:10:20 -2513.315962 155.266398 BFGS: 830 14:10:23 -2518.980832 148.823746 BFGS: 831 14:10:25 -2525.045194 141.098387 BFGS: 832 14:10:27 -2531.546369 132.359412 BFGS: 833 14:10:29 -2538.543109 122.088465 BFGS: 834 14:10:30 -2546.146419 110.141653 BFGS: 835 14:10:32 -2553.269648 97.857584 BFGS: 836 14:10:34 -2559.623532 86.056787 BFGS: 837 14:10:35 -2565.316841 74.537240 BFGS: 838 14:10:37 -2570.405696 63.371087 BFGS: 839 14:10:39 -2574.923742 52.505137 BFGS: 840 14:10:40 -2578.874916 41.900953 BFGS: 841 14:10:42 -2582.263276 31.923125 BFGS: 842 14:10:43 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-2708.161684 13.729891 BFGS: 1009 14:15:02 -2708.845571 13.636642 BFGS: 1010 14:15:03 -2709.526004 13.541422 BFGS: 1011 14:15:05 -2710.202008 13.443312 BFGS: 1012 14:15:06 -2710.874281 13.343247 BFGS: 1013 14:15:08 -2711.541690 13.240212 BFGS: 1014 14:15:09 -2712.205141 13.135305 BFGS: 1015 14:15:10 -2712.863241 13.027267 BFGS: 1016 14:15:12 -2713.517226 12.917545 BFGS: 1017 14:15:13 -2714.165341 12.804400 BFGS: 1018 14:15:15 -2714.806677 12.690169 BFGS: 1019 14:15:16 -2715.444598 12.574788 BFGS: 1020 14:15:18 -2716.075512 12.452579 BFGS: 1021 14:15:19 -2716.702991 12.332815 BFGS: 1022 14:15:21 -2717.322089 12.205313 BFGS: 1023 14:15:22 -2717.938152 12.080760 BFGS: 1024 14:15:23 -2718.544919 11.948321 BFGS: 1025 14:15:25 -2719.148789 11.816906 BFGS: 1026 14:15:26 -2719.742255 11.681942 BFGS: 1027 14:15:28 -2720.332100 11.546986 BFGS: 1028 14:15:29 -2720.912680 11.405971 BFGS: 1029 14:15:30 -2721.488611 11.265065 BFGS: 1030 14:15:32 -2722.055543 11.119444 BFGS: 1031 14:15:33 -2722.616980 10.973019 BFGS: 1032 14:15:35 -2723.169553 10.822650 BFGS: 1033 14:15:36 -2723.715946 10.670876 BFGS: 1034 14:15:37 -2724.253479 10.515624 BFGS: 1035 14:15:39 -2724.784276 10.358613 BFGS: 1036 14:15:40 -2725.306127 10.198737 BFGS: 1037 14:15:41 -2725.820701 10.037499 BFGS: 1038 14:15:43 -2726.326119 9.872560 BFGS: 1039 14:15:44 -2726.824038 9.705354 BFGS: 1040 14:15:46 -2727.312633 9.535325 BFGS: 1041 14:15:47 -2727.793337 9.363036 BFGS: 1042 14:15:48 -2728.264481 9.187950 BFGS: 1043 14:15:50 -2728.727400 9.010652 BFGS: 1044 14:15:51 -2729.180519 8.830514 BFGS: 1045 14:15:53 -2729.625113 8.648273 BFGS: 1046 14:15:54 -2730.059656 8.463079 BFGS: 1047 14:15:55 -2730.485400 8.275974 BFGS: 1048 14:15:56 -2730.900831 8.085715 BFGS: 1049 14:15:57 -2731.307217 7.893856 BFGS: 1050 14:15:59 -2731.703011 7.698498 BFGS: 1051 14:16:00 -2732.089545 7.502045 BFGS: 1052 14:16:02 -2732.465188 7.301509 BFGS: 1053 14:16:03 -2732.831400 7.100707 BFGS: 1054 14:16:04 -2733.186384 6.894825 BFGS: 1055 14:16:06 -2733.531826 6.690059 BFGS: 1056 14:16:07 -2733.865654 6.478523 BFGS: 1057 14:16:09 -2734.189896 6.270345 BFGS: 1058 14:16:10 -2734.502101 6.052749 BFGS: 1059 14:16:11 -2734.804699 5.841674 BFGS: 1060 14:16:13 -2735.094911 5.618009 BFGS: 1061 14:16:14 -2735.375349 5.407727 BFGS: 1062 14:16:16 -2735.643423 5.179345 BFGS: 1063 14:16:17 -2735.901612 4.959779 BFGS: 1064 14:16:18 -2736.147082 4.730412 BFGS: 1065 14:16:20 -2736.381775 4.506100 BFGS: 1066 14:16:21 -2736.604701 4.272776 BFGS: 1067 14:16:23 -2736.816054 4.043210 BFGS: 1068 14:16:24 -2737.015743 3.807376 BFGS: 1069 14:16:25 -2737.203534 3.573144 BFGS: 1070 14:16:27 -2737.379633 3.336596 BFGS: 1071 14:16:28 -2737.543516 3.097601 BFGS: 1072 14:16:29 -2737.695786 2.857496 BFGS: 1073 14:16:30 -2737.835658 2.615261 BFGS: 1074 14:16:31 -2737.963843 2.372841 BFGS: 1075 14:16:33 -2738.079498 2.127716 BFGS: 1076 14:16:34 -2738.183433 1.883759 BFGS: 1077 14:16:35 -2738.274765 1.636272 BFGS: 1078 14:16:37 -2738.354374 1.391963 BFGS: 1079 14:16:38 -2738.421390 1.142922 BFGS: 1080 14:16:39 -2738.476708 0.910509 BFGS: 1081 14:16:40 -2738.519583 0.733244 BFGS: 1082 14:16:42 -2738.550848 0.522658 BFGS: 1083 14:16:43 -2738.570075 0.348682 BFGS: 1084 14:16:44 -2738.578024 0.354823 BFGS: 1085 14:16:46 -2738.578557 0.141750 BFGS: 1086 14:16:47 -2738.578863 0.151918 BFGS: 1087 14:16:48 -2738.579535 0.333563 BFGS: 1088 14:16:50 -2738.580093 0.314357 BFGS: 1089 14:16:51 -2738.580346 0.265721 BFGS: 1090 14:16:53 -2738.580438 0.104992 BFGS: 1091 14:16:54 -2738.580494 0.041723 BFGS: 1092 14:16:56 -2738.580563 0.041401 BFGS: 1093 14:16:57 -2738.580583 0.025209 BFGS: 1094 14:16:59 -2738.580586 0.005312 BFGS: 1095 14:17:00 -2738.580586 0.000424 BFGS: 1096 14:17:02 -2738.580586 0.000232 BFGS: 1097 14:17:03 -2738.580586 0.000162 BFGS: 1098 14:17:05 -2738.580586 0.000032 BFGS: 1099 14:17:06 -2738.580586 0.000002 BFGS: 1100 14:17:08 -2738.580586 0.000000 BFGS: 1101 14:17:09 -2738.580586 0.000000 BFGS: 1102 14:17:10 -2738.580586 0.000000 BFGS: 1103 14:17:12 -2738.580586 0.000000 Minimization converged after 1103 steps. Maximum force component: 1.5442374768525772e-08 eV/Angstrom Maximum stress component: 1.2148445791425167e-09 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 = [[1.16268810e-30 1.01145614e-30 9.35160230e-01] [0.00000000e+00 1.00000000e+00 4.35160230e-01] [6.66666667e-01 3.33333333e-01 2.68493564e-01] [6.66666667e-01 3.33333333e-01 7.68493564e-01] [3.33333333e-01 6.66666667e-01 6.01826897e-01] [3.33333333e-01 6.66666667e-01 1.01826897e-01] [0.00000000e+00 1.00000000e+00 7.37575911e-01] [3.04967347e-17 7.02605031e-17 2.37575911e-01] [6.66666667e-01 3.33333333e-01 7.09092448e-02] [6.66666667e-01 3.33333333e-01 5.70909245e-01] [3.33333333e-01 6.66666667e-01 4.04242578e-01] [3.33333333e-01 6.66666667e-01 9.04242578e-01] [9.26186799e-01 3.79915444e-01 1.74677828e-01] [6.20084556e-01 5.46271355e-01 1.74677828e-01] [4.53728645e-01 7.38132008e-02 1.74677828e-01] [6.20084556e-01 7.38132008e-02 6.74677828e-01] [4.53728645e-01 3.79915444e-01 6.74677828e-01] [9.26186799e-01 5.46271355e-01 6.74677828e-01] [5.92853466e-01 7.13248777e-01 5.08011162e-01] [2.86751223e-01 8.79604688e-01 5.08011162e-01] [1.20395312e-01 4.07146534e-01 5.08011162e-01] [2.86751223e-01 4.07146534e-01 8.01116171e-03] [1.20395312e-01 7.13248777e-01 8.01116171e-03] [5.92853466e-01 8.79604688e-01 8.01116171e-03] [2.59520132e-01 4.65821108e-02 8.41344495e-01] [9.53417889e-01 2.12938022e-01 8.41344495e-01] [7.87061978e-01 7.40479868e-01 8.41344495e-01] [9.53417889e-01 7.40479868e-01 3.41344495e-01] [7.87061978e-01 4.65821108e-02 3.41344495e-01] [2.59520132e-01 2.12938022e-01 3.41344495e-01] [0.00000000e+00 1.00000000e+00 5.47602333e-01] [3.60438972e-17 8.13548283e-17 4.76023333e-02] [6.66666667e-01 3.33333333e-01 8.80935667e-01] [6.66666667e-01 3.33333333e-01 3.80935667e-01] [3.33333333e-01 6.66666667e-01 2.14269000e-01] [3.33333333e-01 6.66666667e-01 7.14269000e-01] [8.62518991e-02 4.58817636e-01 3.03020021e-01] [5.41182364e-01 6.27434264e-01 3.03020021e-01] [3.72565736e-01 9.13748101e-01 3.03020021e-01] [5.41182364e-01 9.13748101e-01 8.03020021e-01] [3.72565736e-01 4.58817636e-01 8.03020021e-01] [8.62518991e-02 6.27434264e-01 8.03020021e-01] [7.52918566e-01 7.92150969e-01 6.36353354e-01] [2.07849031e-01 9.60767597e-01 6.36353354e-01] [3.92324031e-02 2.47081434e-01 6.36353354e-01] [2.07849031e-01 2.47081434e-01 1.36353354e-01] [3.92324031e-02 7.92150969e-01 1.36353354e-01] [7.52918566e-01 9.60767597e-01 1.36353354e-01] [4.19585232e-01 1.25484302e-01 9.69686688e-01] [8.74515698e-01 2.94100930e-01 9.69686688e-01] [7.05899070e-01 5.80414768e-01 9.69686688e-01] [8.74515698e-01 5.80414768e-01 4.69686688e-01] [7.05899070e-01 1.25484302e-01 4.69686688e-01] [4.19585232e-01 2.94100930e-01 4.69686688e-01]] cellpar = Cell([[3.6023237294481913, 1.6947831214952044e-16, 4.573189797458036e-16], [-1.8011618647240957, 3.1197038623575373, 1.962506032904085e-15], [1.8341973032530326e-15, 8.95379660135301e-15, 12.009218652779355]]) forces = [[ 6.90157675e-25 3.36669830e-24 4.51556115e-09] [ 6.89834349e-25 3.36641830e-24 4.51556115e-09] [ 6.90056636e-25 3.36669830e-24 4.51556115e-09] [ 6.89996012e-25 3.36613829e-24 4.51556115e-09] [ 6.89996012e-25 3.36669830e-24 4.51556115e-09] [ 6.89996012e-25 3.36613829e-24 4.51556115e-09] [ 4.25179761e-26 2.07555266e-25 2.78382086e-10] [ 4.25179761e-26 2.07555266e-25 2.78382086e-10] [ 4.25179761e-26 2.07555266e-25 2.78382086e-10] [ 4.25179761e-26 2.07555266e-25 2.78382086e-10] [ 4.25179761e-26 2.07555266e-25 2.78382086e-10] [ 4.25179761e-26 2.07555266e-25 2.78382086e-10] [ 1.46451315e-08 6.85796586e-10 -5.96554463e-09] [-7.91648304e-09 1.23401577e-08 -5.96554463e-09] [-6.72864851e-09 -1.30259542e-08 -5.96554463e-09] [ 6.72864851e-09 -1.30259542e-08 -5.96554463e-09] [-1.46451315e-08 6.85796586e-10 -5.96554463e-09] [ 7.91648304e-09 1.23401577e-08 -5.96554463e-09] [ 1.46451315e-08 6.85796586e-10 -5.96554463e-09] [-7.91648304e-09 1.23401577e-08 -5.96554463e-09] [-6.72864851e-09 -1.30259542e-08 -5.96554463e-09] [ 6.72864851e-09 -1.30259542e-08 -5.96554463e-09] [-1.46451315e-08 6.85796586e-10 -5.96554463e-09] [ 7.91648304e-09 1.23401577e-08 -5.96554463e-09] [ 1.46451315e-08 6.85796586e-10 -5.96554463e-09] [-7.91648304e-09 1.23401577e-08 -5.96554463e-09] [-6.72864851e-09 -1.30259542e-08 -5.96554463e-09] [ 6.72864851e-09 -1.30259542e-08 -5.96554463e-09] [-1.46451315e-08 6.85796586e-10 -5.96554463e-09] [ 7.91648304e-09 1.23401577e-08 -5.96554463e-09] [ 4.23261106e-25 2.06618658e-24 2.77125866e-09] [ 4.23261106e-25 2.06618658e-24 2.77125866e-09] [ 4.23261106e-25 2.06618658e-24 2.77125866e-09] [ 4.23261106e-25 2.06618658e-24 2.77125866e-09] [ 4.23261106e-25 2.06618658e-24 2.77125866e-09] [ 4.23261106e-25 2.06618658e-24 2.77125866e-09] [ 1.54423748e-08 2.58532593e-09 3.44379895e-09] [-9.96014532e-09 1.20808259e-08 3.44379895e-09] [-5.48222945e-09 -1.46661518e-08 3.44379895e-09] [ 5.48222945e-09 -1.46661518e-08 3.44379895e-09] [-1.54423748e-08 2.58532593e-09 3.44379895e-09] [ 9.96014532e-09 1.20808259e-08 3.44379895e-09] [ 1.54423748e-08 2.58532593e-09 3.44379895e-09] [-9.96014532e-09 1.20808259e-08 3.44379895e-09] [-5.48222945e-09 -1.46661518e-08 3.44379895e-09] [ 5.48222945e-09 -1.46661518e-08 3.44379895e-09] [-1.54423748e-08 2.58532593e-09 3.44379895e-09] [ 9.96014532e-09 1.20808259e-08 3.44379895e-09] [ 1.54423748e-08 2.58532593e-09 3.44379895e-09] [-9.96014532e-09 1.20808259e-08 3.44379895e-09] [-5.48222945e-09 -1.46661518e-08 3.44379895e-09] [ 5.48222945e-09 -1.46661518e-08 3.44379895e-09] [-1.54423748e-08 2.58532593e-09 3.44379895e-09] [ 9.96014532e-09 1.20808259e-08 3.44379895e-09]] stress = [-4.87234284e-10 -4.87234284e-10 -1.21484458e-09 1.75807354e-24 -7.09333546e-25 -1.47499695e-25] energy per atom = -50.714455291860425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0