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 16:54:29 1422.129276 1047.8956 BFGS: 1 16:54:30 34.818484 284.6174 BFGS: 2 16:54:30 -30.667741 305.6130 BFGS: 3 16:54:30 -63.877674 260.7133 BFGS: 4 16:54:30 -182.686895 182.6803 BFGS: 5 16:54:30 -236.084508 146.3450 BFGS: 6 16:54:30 -290.447861 107.5350 BFGS: 7 16:54:30 -337.049371 90.7921 BFGS: 8 16:54:30 -373.141124 76.6989 BFGS: 9 16:54:31 -397.511468 60.4923 BFGS: 10 16:54:31 -411.855454 43.5198 BFGS: 11 16:54:31 -419.104449 27.6841 BFGS: 12 16:54:31 -421.623447 18.6796 BFGS: 13 16:54:31 -423.051135 13.0010 BFGS: 14 16:54:31 -424.148663 10.0832 BFGS: 15 16:54:31 -425.124514 7.8390 BFGS: 16 16:54:31 -426.046912 6.0026 BFGS: 17 16:54:31 -426.941002 6.0692 BFGS: 18 16:54:31 -427.821835 6.2380 BFGS: 19 16:54:31 -428.699089 6.3746 BFGS: 20 16:54:31 -429.578823 6.4916 BFGS: 21 16:54:32 -430.463030 6.5925 BFGS: 22 16:54:32 -431.345948 6.6622 BFGS: 23 16:54:32 -432.230066 6.7000 BFGS: 24 16:54:32 -433.112856 6.7175 BFGS: 25 16:54:32 -433.992282 6.7186 BFGS: 26 16:54:32 -434.868266 6.7043 BFGS: 27 16:54:32 -435.736796 6.6859 BFGS: 28 16:54:32 -436.599506 7.2482 BFGS: 29 16:54:32 -437.443707 7.7834 BFGS: 30 16:54:32 -438.302762 8.2796 BFGS: 31 16:54:33 -439.274077 8.6443 BFGS: 32 16:54:33 -440.020286 9.1341 BFGS: 33 16:54:33 -440.731109 9.6480 BFGS: 34 16:54:34 -441.523036 10.0113 BFGS: 35 16:54:34 -442.312937 10.3380 BFGS: 36 16:54:34 -443.106201 10.6332 BFGS: 37 16:54:35 -443.903934 10.8828 BFGS: 38 16:54:35 -444.711291 11.1251 BFGS: 39 16:54:35 -445.519308 11.3441 BFGS: 40 16:54:36 -446.335298 11.5393 BFGS: 41 16:54:36 -447.159014 11.7133 BFGS: 42 16:54:37 -447.991918 11.8673 BFGS: 43 16:54:37 -448.838960 11.9957 BFGS: 44 16:54:37 -449.696396 12.1125 BFGS: 45 16:54:37 -450.574216 12.2069 BFGS: 46 16:54:38 -451.456730 12.2928 BFGS: 47 16:54:38 -452.354277 12.3630 BFGS: 48 16:54:38 -453.265460 12.4169 BFGS: 49 16:54:38 -454.199835 12.4493 BFGS: 50 16:54:38 -455.136331 12.4772 BFGS: 51 16:54:38 -456.091018 12.4931 BFGS: 52 16:54:38 -457.058348 12.4939 BFGS: 53 16:54:39 -458.042128 12.4806 BFGS: 54 16:54:39 -459.043289 12.4548 BFGS: 55 16:54:39 -460.070715 12.4037 BFGS: 56 16:54:39 -461.110103 12.3509 BFGS: 57 16:54:39 -462.172207 12.2861 BFGS: 58 16:54:39 -463.252410 12.2114 BFGS: 59 16:54:39 -464.361229 12.1148 BFGS: 60 16:54:39 -465.484993 12.0168 BFGS: 61 16:54:39 -466.638616 11.9699 BFGS: 62 16:54:40 -467.815794 11.9511 BFGS: 63 16:54:40 -469.024104 11.9256 BFGS: 64 16:54:40 -470.266155 11.8931 BFGS: 65 16:54:40 -471.544243 11.8541 BFGS: 66 16:54:40 -472.864179 11.8091 BFGS: 67 16:54:40 -474.231565 11.7583 BFGS: 68 16:54:40 -475.647431 11.7017 BFGS: 69 16:54:40 -477.126893 11.6403 BFGS: 70 16:54:40 -478.679186 11.5740 BFGS: 71 16:54:40 -480.323056 11.5035 BFGS: 72 16:54:41 -482.078328 11.4290 BFGS: 73 16:54:41 -483.967161 11.3506 BFGS: 74 16:54:41 -486.000902 11.2679 BFGS: 75 16:54:41 -488.159187 11.2646 BFGS: 76 16:54:41 -490.360674 11.3764 BFGS: 77 16:54:41 -492.376429 11.3989 BFGS: 78 16:54:41 -493.914215 11.2558 BFGS: 79 16:54:42 -497.693421 11.6948 BFGS: 80 16:54:42 -502.024796 12.0271 BFGS: 81 16:54:42 -506.960650 12.2593 BFGS: 82 16:54:42 -512.813471 12.4334 BFGS: 83 16:54:42 -519.912765 12.4689 BFGS: 84 16:54:42 -527.241575 12.1727 BFGS: 85 16:54:42 -530.919191 11.8266 BFGS: 86 16:54:43 -533.300919 11.6103 BFGS: 87 16:54:43 -535.348757 11.4798 BFGS: 88 16:54:43 -537.268302 11.4076 BFGS: 89 16:54:43 -539.126670 11.3618 BFGS: 90 16:54:43 -540.957769 11.3367 BFGS: 91 16:54:43 -542.775527 11.3258 BFGS: 92 16:54:43 -544.625573 11.2853 BFGS: 93 16:54:43 -546.476504 11.0871 BFGS: 94 16:54:43 -548.544553 11.3490 BFGS: 95 16:54:44 -550.521366 11.5374 BFGS: 96 16:54:44 -552.748364 11.8850 BFGS: 97 16:54:44 -554.616792 11.9169 BFGS: 98 16:54:44 -556.427557 11.8783 BFGS: 99 16:54:44 -558.463786 12.0393 BFGS: 100 16:54:44 -560.780471 12.4304 BFGS: 101 16:54:44 -562.788699 12.5191 BFGS: 102 16:54:44 -564.819189 12.6198 BFGS: 103 16:54:44 -566.863685 12.7184 BFGS: 104 16:54:44 -568.925634 12.8163 BFGS: 105 16:54:45 -571.006288 12.9135 BFGS: 106 16:54:45 -573.106895 13.0101 BFGS: 107 16:54:45 -575.228570 13.1058 BFGS: 108 16:54:45 -577.374217 13.2100 BFGS: 109 16:54:45 -579.549067 13.2996 BFGS: 110 16:54:45 -581.747125 13.3939 BFGS: 111 16:54:45 -583.969983 13.4862 BFGS: 112 16:54:45 -586.218292 13.5777 BFGS: 113 16:54:45 -588.493100 13.6681 BFGS: 114 16:54:45 -590.795325 13.7573 BFGS: 115 16:54:45 -593.125872 13.8454 BFGS: 116 16:54:45 -595.485834 13.9322 BFGS: 117 16:54:45 -597.877699 14.0239 BFGS: 118 16:54:45 -600.298377 14.1061 BFGS: 119 16:54:46 -602.751558 14.1889 BFGS: 120 16:54:46 -605.236535 14.2698 BFGS: 121 16:54:46 -607.753856 14.3491 BFGS: 122 16:54:46 -610.303664 14.4266 BFGS: 123 16:54:46 -612.886015 14.5022 BFGS: 124 16:54:46 -615.500777 14.5759 BFGS: 125 16:54:46 -618.147640 14.6476 BFGS: 126 16:54:46 -620.826868 14.7358 BFGS: 127 16:54:46 -623.535547 14.8030 BFGS: 128 16:54:46 -626.275070 14.8736 BFGS: 129 16:54:46 -629.044083 14.9376 BFGS: 130 16:54:46 -631.843034 15.0118 BFGS: 131 16:54:46 -634.668660 15.0692 BFGS: 132 16:54:46 -637.485237 15.1252 BFGS: 133 16:54:46 -640.233429 15.1774 BFGS: 134 16:54:46 -642.906372 15.2263 BFGS: 135 16:54:46 -645.498584 15.2724 BFGS: 136 16:54:46 -648.001479 15.3162 BFGS: 137 16:54:46 -650.416897 15.3571 BFGS: 138 16:54:47 -652.744364 15.4029 BFGS: 139 16:54:47 -655.003413 15.4400 BFGS: 140 16:54:47 -657.179367 15.4774 BFGS: 141 16:54:47 -659.282248 15.5136 BFGS: 142 16:54:47 -661.323038 15.5494 BFGS: 143 16:54:47 -663.314060 15.5899 BFGS: 144 16:54:47 -665.285467 15.6242 BFGS: 145 16:54:47 -667.219215 15.6601 BFGS: 146 16:54:47 -669.129743 15.6962 BFGS: 147 16:54:47 -671.025371 15.7325 BFGS: 148 16:54:47 -672.912272 15.7691 BFGS: 149 16:54:48 -674.794856 15.8062 BFGS: 150 16:54:48 -676.676096 15.8436 BFGS: 151 16:54:48 -678.557790 15.8814 BFGS: 152 16:54:48 -680.440774 15.9195 BFGS: 153 16:54:48 -682.325090 15.9580 BFGS: 154 16:54:48 -684.210102 15.9967 BFGS: 155 16:54:48 -686.094596 16.0355 BFGS: 156 16:54:48 -687.976854 16.0744 BFGS: 157 16:54:49 -689.854721 16.1132 BFGS: 158 16:54:49 -691.725661 16.1519 BFGS: 159 16:54:49 -693.586817 16.1904 BFGS: 160 16:54:49 -695.435056 16.2287 BFGS: 161 16:54:49 -697.267838 16.2849 BFGS: 162 16:54:49 -699.081522 16.3269 BFGS: 163 16:54:49 -700.882000 16.3637 BFGS: 164 16:54:49 -702.654100 16.4015 BFGS: 165 16:54:49 -704.372805 16.4395 BFGS: 166 16:54:49 -706.056931 16.4882 BFGS: 167 16:54:49 -707.812966 16.5392 BFGS: 168 16:54:49 -709.591760 16.5895 BFGS: 169 16:54:50 -711.404903 16.6419 BFGS: 170 16:54:50 -713.238525 16.6947 BFGS: 171 16:54:50 -715.102390 16.7487 BFGS: 172 16:54:50 -716.989071 16.8086 BFGS: 173 16:54:50 -718.904038 16.8654 BFGS: 174 16:54:50 -720.846934 16.9214 BFGS: 175 16:54:50 -722.813243 16.9791 BFGS: 176 16:54:50 -724.804193 17.0352 BFGS: 177 16:54:50 -726.818763 17.0992 BFGS: 178 16:54:50 -728.830783 17.1600 BFGS: 179 16:54:51 -730.927344 17.2189 BFGS: 180 16:54:51 -732.993736 17.2789 BFGS: 181 16:54:51 -735.158091 17.3399 BFGS: 182 16:54:51 -737.277763 17.4077 BFGS: 183 16:54:51 -739.482178 17.4732 BFGS: 184 16:54:52 -741.675877 17.5349 BFGS: 185 16:54:52 -743.912927 17.5998 BFGS: 186 16:54:52 -746.163239 17.6671 BFGS: 187 16:54:52 -748.465521 17.7303 BFGS: 188 16:54:52 -750.770152 17.7979 BFGS: 189 16:54:52 -753.139476 17.8635 BFGS: 190 16:54:53 -755.505804 17.9351 BFGS: 191 16:54:53 -757.916182 18.0022 BFGS: 192 16:54:53 -760.335054 18.0719 BFGS: 193 16:54:53 -762.822608 18.1404 BFGS: 194 16:54:53 -765.285844 18.2120 BFGS: 195 16:54:54 -767.731551 18.2792 BFGS: 196 16:54:54 -770.152454 18.3482 BFGS: 197 16:54:54 -772.557403 18.4129 BFGS: 198 16:54:54 -774.939635 18.4802 BFGS: 199 16:54:54 -777.306955 18.5434 BFGS: 200 16:54:54 -779.654452 18.6082 BFGS: 201 16:54:55 -781.988574 18.6768 BFGS: 202 16:54:55 -784.308368 18.7415 BFGS: 203 16:54:55 -786.613816 18.8002 BFGS: 204 16:54:55 -788.906397 18.8689 BFGS: 205 16:54:55 -791.190225 18.9323 BFGS: 206 16:54:55 -793.459511 18.9920 BFGS: 207 16:54:56 -795.719691 19.0514 BFGS: 208 16:54:56 -797.968284 19.1045 BFGS: 209 16:54:56 -800.208030 19.1600 BFGS: 210 16:54:56 -802.437979 19.2107 BFGS: 211 16:54:56 -804.660104 19.2622 BFGS: 212 16:54:56 -806.873714 19.3095 BFGS: 213 16:54:56 -809.080421 19.3564 BFGS: 214 16:54:56 -811.279386 19.3993 BFGS: 215 16:54:57 -813.472239 19.4407 BFGS: 216 16:54:57 -815.657476 19.4783 BFGS: 217 16:54:57 -817.837351 20.3333 BFGS: 218 16:54:57 -820.008969 21.4754 BFGS: 219 16:54:57 -822.175281 22.3628 BFGS: 220 16:54:57 -824.336599 23.5838 BFGS: 221 16:54:57 -826.490390 24.5015 BFGS: 222 16:54:57 -828.635572 25.6658 BFGS: 223 16:54:58 -830.773339 26.6752 BFGS: 224 16:54:58 -832.900460 27.7990 BFGS: 225 16:54:58 -835.017985 28.8500 BFGS: 226 16:54:58 -837.124442 29.9529 BFGS: 227 16:54:58 -839.221569 31.0275 BFGS: 228 16:54:58 -841.306086 32.1063 BFGS: 229 16:54:59 -843.375776 33.1790 BFGS: 230 16:54:59 -845.431120 34.2270 BFGS: 231 16:54:59 -847.469375 35.2921 BFGS: 232 16:54:59 -849.492615 36.2938 BFGS: 233 16:54:59 -851.497170 37.3459 BFGS: 234 16:55:00 -853.486663 38.3044 BFGS: 235 16:55:00 -855.458394 39.3185 BFGS: 236 16:55:00 -857.418515 40.2559 BFGS: 237 16:55:00 -859.362608 41.2101 BFGS: 238 16:55:00 -861.294407 42.1419 BFGS: 239 16:55:01 -863.214627 43.0468 BFGS: 240 16:55:01 -865.127673 43.9772 BFGS: 241 16:55:01 -867.036030 44.8576 BFGS: 242 16:55:01 -868.944001 45.8166 BFGS: 243 16:55:01 -870.858237 46.7172 BFGS: 244 16:55:02 -872.782907 47.7350 BFGS: 245 16:55:02 -874.722686 48.7119 BFGS: 246 16:55:02 -876.617161 49.3990 BFGS: 247 16:55:02 -878.376889 50.4637 BFGS: 248 16:55:02 -880.037833 51.0170 BFGS: 249 16:55:02 -881.656112 51.6617 BFGS: 250 16:55:03 -883.262689 52.1614 BFGS: 251 16:55:03 -884.866504 52.6675 BFGS: 252 16:55:03 -886.470350 53.1185 BFGS: 253 16:55:03 -888.074388 53.5618 BFGS: 254 16:55:03 -889.681004 53.9789 BFGS: 255 16:55:03 -891.288118 54.3834 BFGS: 256 16:55:04 -892.898249 54.7714 BFGS: 257 16:55:04 -894.509510 55.1469 BFGS: 258 16:55:04 -896.123877 55.5107 BFGS: 259 16:55:04 -897.739814 55.8660 BFGS: 260 16:55:04 -899.362372 56.2042 BFGS: 261 16:55:04 -900.995671 56.5221 BFGS: 262 16:55:05 -902.647291 56.8245 BFGS: 263 16:55:05 -904.318968 57.1073 BFGS: 264 16:55:05 -906.016846 57.3767 BFGS: 265 16:55:05 -907.741103 57.6253 BFGS: 266 16:55:05 -909.497949 57.8630 BFGS: 267 16:55:05 -911.286139 58.0768 BFGS: 268 16:55:06 -913.113031 58.2848 BFGS: 269 16:55:06 -914.974046 58.4509 BFGS: 270 16:55:06 -916.881445 58.6373 BFGS: 271 16:55:06 -918.825947 58.7627 BFGS: 272 16:55:06 -920.827005 58.9670 BFGS: 273 16:55:06 -922.823973 59.3077 BFGS: 274 16:55:06 -924.952752 59.3330 BFGS: 275 16:55:06 -927.086994 59.5567 BFGS: 276 16:55:06 -929.249077 59.5931 BFGS: 277 16:55:07 -931.444006 59.7155 BFGS: 278 16:55:07 -933.680985 59.7422 BFGS: 279 16:55:07 -935.961164 59.8279 BFGS: 280 16:55:07 -938.281012 59.8618 BFGS: 281 16:55:07 -940.638823 59.9294 BFGS: 282 16:55:07 -943.031678 59.9705 BFGS: 283 16:55:07 -945.458175 60.0319 BFGS: 284 16:55:07 -947.914308 60.0861 BFGS: 285 16:55:07 -950.396194 60.1470 BFGS: 286 16:55:07 -952.903739 60.2067 BFGS: 287 16:55:07 -955.430195 60.2846 BFGS: 288 16:55:08 -957.987618 60.3391 BFGS: 289 16:55:08 -960.572809 60.4219 BFGS: 290 16:55:08 -963.177607 60.4857 BFGS: 291 16:55:08 -965.793979 60.5862 BFGS: 292 16:55:08 -968.420530 60.6603 BFGS: 293 16:55:08 -971.056448 60.7531 BFGS: 294 16:55:08 -973.702335 60.8460 BFGS: 295 16:55:08 -976.355893 60.9342 BFGS: 296 16:55:08 -979.019964 61.0216 BFGS: 297 16:55:08 -981.693639 61.1226 BFGS: 298 16:55:08 -984.366157 61.1929 BFGS: 299 16:55:09 -987.053140 61.2827 BFGS: 300 16:55:09 -989.746375 61.3589 BFGS: 301 16:55:09 -992.447018 61.4470 BFGS: 302 16:55:09 -995.152136 61.5272 BFGS: 303 16:55:09 -997.860812 61.6144 BFGS: 304 16:55:09 -1000.571295 61.6960 BFGS: 305 16:55:09 -1003.282766 61.7811 BFGS: 306 16:55:09 -1005.988840 61.8740 BFGS: 307 16:55:09 -1008.690109 61.9471 BFGS: 308 16:55:09 -1011.390490 62.0162 BFGS: 309 16:55:09 -1014.092633 62.0843 BFGS: 310 16:55:09 -1016.792514 62.1663 BFGS: 311 16:55:10 -1019.487472 62.2308 BFGS: 312 16:55:10 -1022.178990 62.3175 BFGS: 313 16:55:10 -1024.858533 62.3848 BFGS: 314 16:55:10 -1027.522139 62.4607 BFGS: 315 16:55:10 -1030.169786 62.5201 BFGS: 316 16:55:10 -1032.800396 62.5838 BFGS: 317 16:55:10 -1035.403688 62.6452 BFGS: 318 16:55:10 -1037.979860 62.6900 BFGS: 319 16:55:10 -1040.548953 62.7303 BFGS: 320 16:55:10 -1043.114749 62.7605 BFGS: 321 16:55:10 -1045.688341 62.7966 BFGS: 322 16:55:10 -1048.278879 62.8576 BFGS: 323 16:55:10 -1050.883785 62.9215 BFGS: 324 16:55:11 -1053.504012 63.0079 BFGS: 325 16:55:11 -1056.137597 63.1022 BFGS: 326 16:55:11 -1058.783847 63.2157 BFGS: 327 16:55:11 -1061.441547 63.3377 BFGS: 328 16:55:11 -1064.110579 63.4754 BFGS: 329 16:55:11 -1066.785498 63.6209 BFGS: 330 16:55:11 -1069.464736 63.7679 BFGS: 331 16:55:11 -1072.160450 63.9326 BFGS: 332 16:55:11 -1074.858583 64.0978 BFGS: 333 16:55:11 -1077.568072 64.2875 BFGS: 334 16:55:11 -1080.277145 64.4765 BFGS: 335 16:55:12 -1082.982833 64.6875 BFGS: 336 16:55:12 -1085.685375 64.8884 BFGS: 337 16:55:12 -1088.385393 65.1068 BFGS: 338 16:55:12 -1091.074840 65.3302 BFGS: 339 16:55:12 -1093.753845 65.5418 BFGS: 340 16:55:12 -1096.422328 65.7759 BFGS: 341 16:55:12 -1099.075230 65.9906 BFGS: 342 16:55:12 -1101.708895 66.2257 BFGS: 343 16:55:12 -1104.328305 66.4455 BFGS: 344 16:55:12 -1106.926930 66.6747 BFGS: 345 16:55:12 -1109.511572 66.8844 BFGS: 346 16:55:12 -1112.068527 67.1216 BFGS: 347 16:55:13 -1114.604837 67.3184 BFGS: 348 16:55:13 -1117.117598 67.5453 BFGS: 349 16:55:13 -1119.607382 67.7336 BFGS: 350 16:55:13 -1122.073210 67.9482 BFGS: 351 16:55:13 -1124.503456 68.1172 BFGS: 352 16:55:13 -1126.916200 68.3206 BFGS: 353 16:55:13 -1129.307280 68.4682 BFGS: 354 16:55:13 -1131.673564 68.6728 BFGS: 355 16:55:13 -1134.008880 68.8040 BFGS: 356 16:55:13 -1136.324372 69.0099 BFGS: 357 16:55:13 -1138.607808 69.1387 BFGS: 358 16:55:14 -1140.867489 69.3256 BFGS: 359 16:55:14 -1143.106852 69.4192 BFGS: 360 16:55:14 -1145.325078 69.5921 BFGS: 361 16:55:14 -1147.520465 69.6646 BFGS: 362 16:55:14 -1149.690438 69.8047 BFGS: 363 16:55:14 -1151.844228 69.8587 BFGS: 364 16:55:14 -1153.978249 69.9896 BFGS: 365 16:55:14 -1156.086243 70.0259 BFGS: 366 16:55:14 -1158.184955 70.1262 BFGS: 367 16:55:14 -1160.261553 70.1288 BFGS: 368 16:55:15 -1162.328815 70.1857 BFGS: 369 16:55:15 -1164.379217 70.1312 BFGS: 370 16:55:15 -1166.419463 70.1430 BFGS: 371 16:55:15 -1168.441755 70.0284 BFGS: 372 16:55:15 -1170.452795 69.9893 BFGS: 373 16:55:15 -1172.438727 69.7605 BFGS: 374 16:55:15 -1174.406338 69.6115 BFGS: 375 16:55:15 -1176.320422 69.2002 BFGS: 376 16:55:15 -1178.188711 68.8724 BFGS: 377 16:55:15 -1179.963177 68.1329 BFGS: 378 16:55:16 -1181.675683 67.4887 BFGS: 379 16:55:16 -1183.287120 66.2209 BFGS: 380 16:55:16 -1184.902591 65.0793 BFGS: 381 16:55:16 -1186.390085 63.3971 BFGS: 382 16:55:16 -1188.260147 60.2518 BFGS: 383 16:55:16 -1189.672068 59.3850 BFGS: 384 16:55:17 -1190.906007 57.9092 BFGS: 385 16:55:17 -1192.035821 56.7170 BFGS: 386 16:55:17 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10.5156 BFGS: 1035 16:56:46 -2724.784276 10.3586 BFGS: 1036 16:56:46 -2725.306127 10.1987 BFGS: 1037 16:56:46 -2725.820701 10.0375 BFGS: 1038 16:56:46 -2726.326119 9.8726 BFGS: 1039 16:56:47 -2726.824038 9.7054 BFGS: 1040 16:56:47 -2727.312633 9.5353 BFGS: 1041 16:56:47 -2727.793337 9.3630 BFGS: 1042 16:56:47 -2728.264481 9.1879 BFGS: 1043 16:56:48 -2728.727400 9.0107 BFGS: 1044 16:56:48 -2729.180519 8.8305 BFGS: 1045 16:56:48 -2729.625113 8.6483 BFGS: 1046 16:56:49 -2730.059656 8.4631 BFGS: 1047 16:56:49 -2730.485400 8.2760 BFGS: 1048 16:56:49 -2730.900831 8.0857 BFGS: 1049 16:56:49 -2731.307217 7.8939 BFGS: 1050 16:56:50 -2731.703011 7.6985 BFGS: 1051 16:56:50 -2732.089545 7.5020 BFGS: 1052 16:56:50 -2732.465188 7.3015 BFGS: 1053 16:56:51 -2732.831400 7.1007 BFGS: 1054 16:56:51 -2733.186384 6.8948 BFGS: 1055 16:56:51 -2733.531826 6.6901 BFGS: 1056 16:56:52 -2733.865654 6.4785 BFGS: 1057 16:56:52 -2734.189896 6.2703 BFGS: 1058 16:56:52 -2734.502101 6.0527 BFGS: 1059 16:56:52 -2734.804699 5.8417 BFGS: 1060 16:56:53 -2735.094911 5.6180 BFGS: 1061 16:56:53 -2735.375349 5.4077 BFGS: 1062 16:56:53 -2735.643423 5.1793 BFGS: 1063 16:56:53 -2735.901612 4.9598 BFGS: 1064 16:56:53 -2736.147082 4.7304 BFGS: 1065 16:56:53 -2736.381775 4.5061 BFGS: 1066 16:56:54 -2736.604701 4.2728 BFGS: 1067 16:56:54 -2736.816054 4.0432 BFGS: 1068 16:56:54 -2737.015743 3.8074 BFGS: 1069 16:56:54 -2737.203534 3.5731 BFGS: 1070 16:56:54 -2737.379633 3.3366 BFGS: 1071 16:56:54 -2737.543516 3.0976 BFGS: 1072 16:56:55 -2737.695786 2.8575 BFGS: 1073 16:56:55 -2737.835658 2.6153 BFGS: 1074 16:56:55 -2737.963843 2.3728 BFGS: 1075 16:56:55 -2738.079498 2.1277 BFGS: 1076 16:56:56 -2738.183433 1.8838 BFGS: 1077 16:56:56 -2738.274765 1.6363 BFGS: 1078 16:56:56 -2738.354374 1.3920 BFGS: 1079 16:56:56 -2738.421390 1.1429 BFGS: 1080 16:56:57 -2738.476708 0.9105 BFGS: 1081 16:56:57 -2738.519583 0.7332 BFGS: 1082 16:56:57 -2738.550848 0.5227 BFGS: 1083 16:56:57 -2738.570075 0.3487 BFGS: 1084 16:56:58 -2738.578024 0.3548 BFGS: 1085 16:56:58 -2738.578557 0.1418 BFGS: 1086 16:56:58 -2738.578863 0.1519 BFGS: 1087 16:56:58 -2738.579535 0.3336 BFGS: 1088 16:56:58 -2738.580093 0.3144 BFGS: 1089 16:56:59 -2738.580346 0.2657 BFGS: 1090 16:56:59 -2738.580438 0.1050 BFGS: 1091 16:56:59 -2738.580494 0.0417 BFGS: 1092 16:56:59 -2738.580563 0.0414 BFGS: 1093 16:56:59 -2738.580583 0.0252 BFGS: 1094 16:57:00 -2738.580586 0.0053 BFGS: 1095 16:57:00 -2738.580586 0.0004 BFGS: 1096 16:57:00 -2738.580586 0.0002 BFGS: 1097 16:57:00 -2738.580586 0.0002 BFGS: 1098 16:57:00 -2738.580586 0.0000 BFGS: 1099 16:57:00 -2738.580586 0.0000 BFGS: 1100 16:57:01 -2738.580586 0.0000 BFGS: 1101 16:57:01 -2738.580586 0.0000 BFGS: 1102 16:57:01 -2738.580586 0.0000 BFGS: 1103 16:57:01 -2738.580586 0.0000 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