element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP28_159_2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5108', '0.72852798', '0.9933131', '0.12877653', '0.08114101', '0.56397297', '0.2041949', '0.25486349', '0.089090371', '0.99287853', '0.95023163', '0.60346895', '0.97317864', '0.31961226', '0.0048696598', '0.24525051'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.08114101 0.56397297 0.2041949 ] [0.25486349 0.08909037 0.99287853] [0. 0. 0.9933131 ] [0.33333333 0.66666667 0.12877653] [0.95023163 0.60346895 0.97317864] [0.31961226 0.00486966 0.24525051]] spacegroup = 159 cell = [[6.5108, 0, 0], [-3.2554, 5.6385181989597, 0], [0, 0, 4.7433]] ========================================= Step Time Energy fmax BFGS: 0 08:59:46 -530.389129 11.844689 BFGS: 1 08:59:47 -528.212743 20.790069 BFGS: 2 08:59:47 -531.391532 15.209484 BFGS: 3 08:59:47 -534.519501 10.187484 BFGS: 4 08:59:48 -536.635783 8.048851 BFGS: 5 08:59:48 -538.093848 7.309155 BFGS: 6 08:59:48 -539.442774 6.687156 BFGS: 7 08:59:49 -540.704471 6.073215 BFGS: 8 08:59:49 -542.013480 5.987214 BFGS: 9 08:59:49 -543.354008 6.361605 BFGS: 10 08:59:49 -544.678437 7.670189 BFGS: 11 08:59:50 -546.294898 9.983467 BFGS: 12 08:59:50 -548.831873 12.270921 BFGS: 13 08:59:50 -553.115062 13.019599 BFGS: 14 08:59:50 -559.056077 12.855415 BFGS: 15 08:59:50 -565.970444 11.647619 BFGS: 16 08:59:51 -573.963176 11.364892 BFGS: 17 08:59:51 -582.407259 12.484623 BFGS: 18 08:59:51 -592.023454 14.549809 BFGS: 19 08:59:51 -602.241613 16.722963 BFGS: 20 08:59:51 -613.536086 18.698422 BFGS: 21 08:59:52 -625.371236 20.472488 BFGS: 22 08:59:52 -636.624660 21.559779 BFGS: 23 08:59:52 -644.365417 21.613791 BFGS: 24 08:59:52 -650.476994 21.784869 BFGS: 25 08:59:53 -655.872283 21.965611 BFGS: 26 08:59:53 -661.073267 21.989832 BFGS: 27 08:59:54 -666.346632 22.198508 BFGS: 28 08:59:54 -671.580405 22.409129 BFGS: 29 08:59:54 -677.340784 22.886262 BFGS: 30 08:59:55 -681.087407 23.784933 BFGS: 31 08:59:55 -687.854214 24.238952 BFGS: 32 08:59:56 -695.244602 24.760419 BFGS: 33 08:59:56 -703.229530 25.343382 BFGS: 34 08:59:56 -711.748726 25.951236 BFGS: 35 08:59:57 -720.588356 26.568604 BFGS: 36 08:59:57 -728.802730 27.062522 BFGS: 37 08:59:58 -737.037531 27.491952 BFGS: 38 08:59:58 -743.492440 27.560731 BFGS: 39 08:59:58 -747.775171 27.453194 BFGS: 40 08:59:59 -751.106155 27.352949 BFGS: 41 08:59:59 -754.157296 27.302739 BFGS: 42 08:59:59 -757.141727 27.287626 BFGS: 43 09:00:00 -760.122721 27.260977 BFGS: 44 09:00:00 -763.095078 27.235504 BFGS: 45 09:00:00 -766.053088 27.191579 BFGS: 46 09:00:01 -769.002809 27.150770 BFGS: 47 09:00:01 -771.937898 27.104121 BFGS: 48 09:00:02 -774.857547 27.059501 BFGS: 49 09:00:02 -777.761872 27.015024 BFGS: 50 09:00:02 -780.648126 26.974316 BFGS: 51 09:00:03 -783.519665 26.944157 BFGS: 52 09:00:03 -786.379544 27.116012 BFGS: 53 09:00:04 -789.233627 29.610881 BFGS: 54 09:00:04 -792.087268 32.166829 BFGS: 55 09:00:04 -794.970131 34.503584 BFGS: 56 09:00:05 -798.001168 36.820083 BFGS: 57 09:00:05 -801.121272 39.373519 BFGS: 58 09:00:05 -804.069908 41.637116 BFGS: 59 09:00:06 -807.279642 44.387517 BFGS: 60 09:00:06 -810.580570 47.371334 BFGS: 61 09:00:07 -813.848547 50.312939 BFGS: 62 09:00:07 -817.109803 53.222195 BFGS: 63 09:00:07 -820.385269 56.119017 BFGS: 64 09:00:07 -823.667948 58.989520 BFGS: 65 09:00:07 -826.957779 61.811670 BFGS: 66 09:00:07 -830.259783 64.582710 BFGS: 67 09:00:08 -833.569427 67.306256 BFGS: 68 09:00:08 -836.886534 69.976046 BFGS: 69 09:00:08 -840.208664 72.620275 BFGS: 70 09:00:09 -843.522293 75.191961 BFGS: 71 09:00:09 -846.833785 77.706280 BFGS: 72 09:00:10 -850.143377 80.135902 BFGS: 73 09:00:10 -853.461008 82.509629 BFGS: 74 09:00:11 -856.754306 84.806000 BFGS: 75 09:00:11 -860.068826 86.906333 BFGS: 76 09:00:11 -863.329600 89.146025 BFGS: 77 09:00:12 -866.654824 90.901688 BFGS: 78 09:00:12 -869.921226 92.873523 BFGS: 79 09:00:13 -873.222297 94.529126 BFGS: 80 09:00:13 -876.515347 96.124678 BFGS: 81 09:00:13 -879.824753 97.504733 BFGS: 82 09:00:14 -883.138950 98.740508 BFGS: 83 09:00:14 -886.473041 99.776582 BFGS: 84 09:00:15 -889.818931 100.616967 BFGS: 85 09:00:15 -893.190308 101.239883 BFGS: 86 09:00:15 -896.576206 101.660125 BFGS: 87 09:00:16 -899.985497 101.856483 BFGS: 88 09:00:16 -903.393820 101.876255 BFGS: 89 09:00:17 -906.835018 101.602784 BFGS: 90 09:00:17 -910.270119 101.195022 BFGS: 91 09:00:17 -913.761277 100.451178 BFGS: 92 09:00:18 -917.225768 99.644090 BFGS: 93 09:00:18 -920.770284 98.385205 BFGS: 94 09:00:19 -924.326795 97.091637 BFGS: 95 09:00:19 -927.965644 95.406876 BFGS: 96 09:00:19 -931.684253 93.521085 BFGS: 97 09:00:19 -935.529234 91.329689 BFGS: 98 09:00:20 -939.514000 88.841024 BFGS: 99 09:00:20 -943.623636 85.968460 BFGS: 100 09:00:21 -947.811650 82.825818 BFGS: 101 09:00:21 -952.012415 79.516647 BFGS: 102 09:00:21 -956.343897 80.191826 BFGS: 103 09:00:22 -960.775400 81.636848 BFGS: 104 09:00:22 -964.995563 82.490268 BFGS: 105 09:00:22 -969.034391 82.800946 BFGS: 106 09:00:23 -973.050163 83.037026 BFGS: 107 09:00:23 -977.130120 83.001766 BFGS: 108 09:00:23 -981.303073 82.731849 BFGS: 109 09:00:24 -985.081590 81.813830 BFGS: 110 09:00:24 -988.399851 80.486383 BFGS: 111 09:00:24 -991.315216 78.559541 BFGS: 112 09:00:25 -994.007891 76.247515 BFGS: 113 09:00:25 -996.514244 73.628295 BFGS: 114 09:00:25 -998.921911 70.925190 BFGS: 115 09:00:26 -1001.258280 68.154326 BFGS: 116 09:00:26 -1003.599609 65.462319 BFGS: 117 09:00:27 -1005.971532 62.831925 BFGS: 118 09:00:27 -1008.443410 60.647985 BFGS: 119 09:00:28 -1011.011991 58.598423 BFGS: 120 09:00:28 -1013.586507 58.553954 BFGS: 121 09:00:28 -1016.151405 54.671046 BFGS: 122 09:00:29 -1018.020148 58.667459 BFGS: 123 09:00:29 -1020.157041 57.855648 BFGS: 124 09:00:29 -1022.128386 56.702584 BFGS: 125 09:00:29 -1024.645994 57.902502 BFGS: 126 09:00:29 -1027.451308 57.666312 BFGS: 127 09:00:29 -1032.521072 65.900577 BFGS: 128 09:00:30 -1037.926987 71.630011 BFGS: 129 09:00:30 -1042.711848 79.057848 BFGS: 130 09:00:30 -1048.422853 87.033350 BFGS: 131 09:00:31 -1057.095810 97.315427 BFGS: 132 09:00:31 -1064.685799 110.035188 BFGS: 133 09:00:32 -1074.770395 116.933222 BFGS: 134 09:00:32 -1082.797008 124.694166 BFGS: 135 09:00:32 -1088.984561 128.206640 BFGS: 136 09:00:33 -1095.224059 130.327611 BFGS: 137 09:00:33 -1100.896026 130.717882 BFGS: 138 09:00:33 -1106.229664 128.815484 BFGS: 139 09:00:34 -1115.964971 132.878518 BFGS: 140 09:00:34 -1123.537195 132.282984 BFGS: 141 09:00:34 -1131.050622 130.357584 BFGS: 142 09:00:34 -1138.703674 127.021843 BFGS: 143 09:00:35 -1146.611857 121.952472 BFGS: 144 09:00:35 -1154.848425 120.059866 BFGS: 145 09:00:35 -1163.732198 118.612068 BFGS: 146 09:00:36 -1174.033545 113.860898 BFGS: 147 09:00:36 -1184.977784 105.012930 BFGS: 148 09:00:37 -1199.201290 92.559192 BFGS: 149 09:00:37 -1215.911985 78.194761 BFGS: 150 09:00:37 -1230.890640 65.585458 BFGS: 151 09:00:37 -1242.438962 56.456288 BFGS: 152 09:00:38 -1251.775174 49.191824 BFGS: 153 09:00:38 -1260.412575 41.937640 BFGS: 154 09:00:38 -1268.168066 34.154037 BFGS: 155 09:00:39 -1274.603320 29.832510 BFGS: 156 09:00:39 -1280.479603 25.747551 BFGS: 157 09:00:39 -1285.692137 23.971897 BFGS: 158 09:00:40 -1289.937128 20.234806 BFGS: 159 09:00:40 -1293.881259 16.533539 BFGS: 160 09:00:40 -1296.987298 12.831924 BFGS: 161 09:00:40 -1299.711998 11.851882 BFGS: 162 09:00:41 -1301.916111 13.751320 BFGS: 163 09:00:41 -1304.163985 17.710153 BFGS: 164 09:00:41 -1307.149421 23.262276 BFGS: 165 09:00:41 -1310.160803 29.254697 BFGS: 166 09:00:42 -1312.982306 32.097286 BFGS: 167 09:00:42 -1315.330050 33.222469 BFGS: 168 09:00:42 -1317.273888 28.385596 BFGS: 169 09:00:42 -1319.650208 28.290687 BFGS: 170 09:00:43 -1321.752344 27.764376 BFGS: 171 09:00:43 -1323.930113 26.598243 BFGS: 172 09:00:43 -1326.213160 25.949525 BFGS: 173 09:00:43 -1328.426251 28.195666 BFGS: 174 09:00:44 -1330.774763 33.937621 BFGS: 175 09:00:44 -1333.084129 39.106967 BFGS: 176 09:00:44 -1335.517216 44.300332 BFGS: 177 09:00:45 -1337.908779 47.487422 BFGS: 178 09:00:45 -1339.821604 56.324322 BFGS: 179 09:00:45 -1341.311037 50.026412 BFGS: 180 09:00:46 -1343.009083 46.016665 BFGS: 181 09:00:46 -1344.867425 34.646575 BFGS: 182 09:00:46 -1346.149116 33.013176 BFGS: 183 09:00:47 -1347.320266 29.229097 BFGS: 184 09:00:47 -1348.256673 27.224913 BFGS: 185 09:00:47 -1349.062488 25.126176 BFGS: 186 09:00:48 -1349.768561 23.463429 BFGS: 187 09:00:48 -1350.410435 22.002958 BFGS: 188 09:00:48 -1351.011300 20.871595 BFGS: 189 09:00:48 -1351.586781 20.004017 BFGS: 190 09:00:49 -1352.133490 19.359577 BFGS: 191 09:00:49 -1352.651821 19.554982 BFGS: 192 09:00:49 -1353.119489 20.440178 BFGS: 193 09:00:49 -1353.519436 21.250137 BFGS: 194 09:00:50 -1353.871705 22.016322 BFGS: 195 09:00:50 -1354.185213 22.773308 BFGS: 196 09:00:50 -1354.461959 23.467508 BFGS: 197 09:00:50 -1354.706102 24.136188 BFGS: 198 09:00:51 -1354.920474 24.754170 BFGS: 199 09:00:51 -1355.111046 25.338054 BFGS: 200 09:00:51 -1355.283713 25.891422 BFGS: 201 09:00:51 -1355.442887 26.431208 BFGS: 202 09:00:52 -1355.592395 26.954803 BFGS: 203 09:00:52 -1355.733878 27.492842 BFGS: 204 09:00:52 -1355.869656 28.031550 BFGS: 205 09:00:53 -1356.001388 28.565609 BFGS: 206 09:00:53 -1356.131000 29.106675 BFGS: 207 09:00:53 -1356.258085 29.685768 BFGS: 208 09:00:53 -1356.384223 30.267846 BFGS: 209 09:00:54 -1356.510962 30.827476 BFGS: 210 09:00:54 -1356.636478 31.410955 BFGS: 211 09:00:54 -1356.763464 31.986404 BFGS: 212 09:00:54 -1356.891120 32.573866 BFGS: 213 09:00:54 -1357.020257 33.164391 BFGS: 214 09:00:55 -1357.148228 33.759178 BFGS: 215 09:00:55 -1357.276398 34.352122 BFGS: 216 09:00:55 -1357.404207 34.944953 BFGS: 217 09:00:55 -1357.531850 35.542562 BFGS: 218 09:00:56 -1357.661102 36.147586 BFGS: 219 09:00:56 -1357.799611 36.736180 BFGS: 220 09:00:56 -1357.952727 37.336657 BFGS: 221 09:00:56 -1358.116015 37.910565 BFGS: 222 09:00:57 -1358.288286 38.483527 BFGS: 223 09:00:57 -1358.471545 39.065993 BFGS: 224 09:00:57 -1358.667826 39.634740 BFGS: 225 09:00:58 -1358.877947 40.197667 BFGS: 226 09:00:58 -1359.103521 40.759754 BFGS: 227 09:00:58 -1359.345331 41.307209 BFGS: 228 09:00:58 -1359.603515 41.861043 BFGS: 229 09:00:59 -1359.880679 42.403430 BFGS: 230 09:00:59 -1360.176333 42.959187 BFGS: 231 09:00:59 -1360.490585 43.494126 BFGS: 232 09:00:59 -1360.824229 44.029118 BFGS: 233 09:00:59 -1361.178450 44.560126 BFGS: 234 09:01:00 -1361.553530 45.108004 BFGS: 235 09:01:00 -1361.951878 45.697733 BFGS: 236 09:01:00 -1362.375308 46.227796 BFGS: 237 09:01:01 -1362.822650 46.745943 BFGS: 238 09:01:01 -1363.293504 47.285866 BFGS: 239 09:01:01 -1363.788751 47.800175 BFGS: 240 09:01:02 -1364.307887 48.320986 BFGS: 241 09:01:02 -1364.852391 48.818701 BFGS: 242 09:01:02 -1365.420153 49.363772 BFGS: 243 09:01:02 -1365.941234 50.003858 BFGS: 244 09:01:03 -1366.587192 50.469373 BFGS: 245 09:01:03 -1367.227537 50.965746 BFGS: 246 09:01:03 -1367.919398 51.451437 BFGS: 247 09:01:03 -1368.606264 51.952347 BFGS: 248 09:01:04 -1369.391536 52.373725 BFGS: 249 09:01:04 -1370.153142 52.801692 BFGS: 250 09:01:04 -1370.930499 53.300612 BFGS: 251 09:01:04 -1371.679510 53.871818 BFGS: 252 09:01:04 -1372.541264 54.297834 BFGS: 253 09:01:05 -1373.377964 54.755773 BFGS: 254 09:01:05 -1374.128747 55.265487 BFGS: 255 09:01:05 -1375.093013 55.667590 BFGS: 256 09:01:05 -1376.009885 56.077109 BFGS: 257 09:01:05 -1377.070984 56.431971 BFGS: 258 09:01:05 -1378.108211 56.810221 BFGS: 259 09:01:06 -1379.107229 57.179301 BFGS: 260 09:01:06 -1380.169157 57.546285 BFGS: 261 09:01:06 -1381.186258 57.871214 BFGS: 262 09:01:06 -1382.213737 58.198833 BFGS: 263 09:01:06 -1383.332468 58.505289 BFGS: 264 09:01:06 -1384.456807 58.796420 BFGS: 265 09:01:06 -1385.606580 59.062559 BFGS: 266 09:01:06 -1386.772019 59.334378 BFGS: 267 09:01:06 -1387.957438 59.578137 BFGS: 268 09:01:07 -1389.156064 59.781807 BFGS: 269 09:01:07 -1390.369922 59.960760 BFGS: 270 09:01:07 -1391.596231 60.130135 BFGS: 271 09:01:07 -1392.835032 60.270759 BFGS: 272 09:01:07 -1394.083516 60.377724 BFGS: 273 09:01:08 -1395.340363 60.446316 BFGS: 274 09:01:08 -1396.603273 60.483192 BFGS: 275 09:01:08 -1397.871085 60.481465 BFGS: 276 09:01:08 -1399.143004 60.483756 BFGS: 277 09:01:08 -1400.418687 60.414776 BFGS: 278 09:01:08 -1401.691773 60.323509 BFGS: 279 09:01:08 -1402.962537 60.194712 BFGS: 280 09:01:08 -1404.229435 60.034243 BFGS: 281 09:01:09 -1405.491962 59.794845 BFGS: 282 09:01:09 -1406.749274 59.513099 BFGS: 283 09:01:09 -1407.999442 59.180606 BFGS: 284 09:01:09 -1409.239892 58.796019 BFGS: 285 09:01:09 -1410.470979 58.360104 BFGS: 286 09:01:09 -1411.689621 57.904574 BFGS: 287 09:01:09 -1412.893232 57.374041 BFGS: 288 09:01:09 -1414.080700 56.764205 BFGS: 289 09:01:09 -1415.250858 56.095014 BFGS: 290 09:01:09 -1416.399434 55.359034 BFGS: 291 09:01:09 -1417.525995 54.551093 BFGS: 292 09:01:10 -1418.626981 53.656172 BFGS: 293 09:01:10 -1419.701908 52.714378 BFGS: 294 09:01:10 -1420.745450 51.680598 BFGS: 295 09:01:10 -1421.756530 50.548091 BFGS: 296 09:01:10 -1422.731601 50.065797 BFGS: 297 09:01:10 -1423.668464 49.556686 BFGS: 298 09:01:10 -1424.563587 49.041102 BFGS: 299 09:01:10 -1425.415141 48.464736 BFGS: 300 09:01:10 -1426.218997 47.879804 BFGS: 301 09:01:11 -1426.974599 47.243127 BFGS: 302 09:01:11 -1427.677225 46.621788 BFGS: 303 09:01:11 -1428.329696 45.905988 BFGS: 304 09:01:11 -1428.928008 45.245030 BFGS: 305 09:01:11 -1429.476238 44.484191 BFGS: 306 09:01:11 -1429.975114 43.811361 BFGS: 307 09:01:11 -1430.434641 42.992585 BFGS: 308 09:01:11 -1430.862723 42.364509 BFGS: 309 09:01:12 -1431.279607 41.553246 BFGS: 310 09:01:12 -1431.701380 41.138234 BFGS: 311 09:01:12 -1432.153332 40.348966 BFGS: 312 09:01:12 -1432.656331 39.951529 BFGS: 313 09:01:12 -1433.228739 39.465547 BFGS: 314 09:01:12 -1433.865947 39.049313 BFGS: 315 09:01:12 -1434.548998 38.632151 BFGS: 316 09:01:12 -1435.345351 38.088442 BFGS: 317 09:01:12 -1436.311639 37.583527 BFGS: 318 09:01:12 -1437.481438 36.983414 BFGS: 319 09:01:12 -1438.843043 36.405011 BFGS: 320 09:01:13 -1440.353212 35.726738 BFGS: 321 09:01:13 -1441.925164 35.027390 BFGS: 322 09:01:13 -1443.457621 34.196491 BFGS: 323 09:01:13 -1444.903613 33.306636 BFGS: 324 09:01:13 -1446.246816 32.255668 BFGS: 325 09:01:13 -1447.453387 31.110772 BFGS: 326 09:01:13 -1448.503043 29.815073 BFGS: 327 09:01:13 -1449.380992 28.408474 BFGS: 328 09:01:13 -1450.115601 26.703425 BFGS: 329 09:01:13 -1450.766284 25.088920 BFGS: 330 09:01:14 -1451.564294 22.566065 BFGS: 331 09:01:14 -1452.531031 21.614178 BFGS: 332 09:01:14 -1454.008761 25.043642 BFGS: 333 09:01:14 -1457.306234 33.837818 BFGS: 334 09:01:14 -1462.162740 33.132115 BFGS: 335 09:01:14 -1465.311319 40.515734 BFGS: 336 09:01:14 -1473.604943 33.265644 BFGS: 337 09:01:14 -1479.164037 35.161623 BFGS: 338 09:01:14 -1482.476120 34.877297 BFGS: 339 09:01:14 -1483.611903 38.352578 BFGS: 340 09:01:15 -1485.492370 34.222806 BFGS: 341 09:01:15 -1487.862964 30.914711 BFGS: 342 09:01:15 -1489.756910 30.586613 BFGS: 343 09:01:15 -1491.252926 32.278051 BFGS: 344 09:01:15 -1492.569514 35.627514 BFGS: 345 09:01:15 -1494.186412 38.378817 BFGS: 346 09:01:15 -1496.020092 38.999747 BFGS: 347 09:01:15 -1498.453749 38.364989 BFGS: 348 09:01:15 -1501.217042 36.580674 BFGS: 349 09:01:15 -1504.616987 33.858429 BFGS: 350 09:01:16 -1508.766468 31.363961 BFGS: 351 09:01:16 -1513.763358 29.732523 BFGS: 352 09:01:16 -1518.692630 28.041036 BFGS: 353 09:01:16 -1523.897391 26.595821 BFGS: 354 09:01:16 -1529.099377 26.119180 BFGS: 355 09:01:16 -1534.297120 26.387925 BFGS: 356 09:01:16 -1538.967770 28.000082 BFGS: 357 09:01:16 -1543.610145 30.049805 BFGS: 358 09:01:16 -1548.251009 33.255784 BFGS: 359 09:01:16 -1552.206941 35.853582 BFGS: 360 09:01:17 -1555.882843 38.185956 BFGS: 361 09:01:17 -1559.534214 40.119809 BFGS: 362 09:01:17 -1563.205735 41.606920 BFGS: 363 09:01:17 -1566.936569 42.564685 BFGS: 364 09:01:17 -1570.740388 42.922357 BFGS: 365 09:01:17 -1574.627391 42.549932 BFGS: 366 09:01:17 -1578.599541 41.296529 BFGS: 367 09:01:17 -1582.507279 39.046528 BFGS: 368 09:01:17 -1585.903687 38.628748 BFGS: 369 09:01:17 -1588.859675 39.439208 BFGS: 370 09:01:18 -1591.452685 39.937266 BFGS: 371 09:01:18 -1593.764855 40.205284 BFGS: 372 09:01:18 -1595.851250 40.194377 BFGS: 373 09:01:18 -1597.759581 39.895945 BFGS: 374 09:01:18 -1599.527270 39.279879 BFGS: 375 09:01:18 -1601.176192 38.182319 BFGS: 376 09:01:18 -1602.747164 36.263159 BFGS: 377 09:01:18 -1604.341812 32.628947 BFGS: 378 09:01:18 -1605.739490 29.377756 BFGS: 379 09:01:19 -1607.179634 26.085192 BFGS: 380 09:01:19 -1608.086826 24.942318 BFGS: 381 09:01:19 -1608.686061 24.899352 BFGS: 382 09:01:19 -1608.987613 24.553519 BFGS: 383 09:01:19 -1609.093787 24.679396 BFGS: 384 09:01:19 -1609.142517 24.440970 BFGS: 385 09:01:19 -1609.184700 24.548576 BFGS: 386 09:01:19 -1609.208893 24.495126 BFGS: 387 09:01:19 -1609.226298 24.740543 BFGS: 388 09:01:19 -1609.248914 24.799054 BFGS: 389 09:01:20 -1609.285227 24.856835 BFGS: 390 09:01:20 -1609.316023 24.842884 BFGS: 391 09:01:20 -1609.373993 24.738305 BFGS: 392 09:01:20 -1609.501414 24.539362 BFGS: 393 09:01:20 -1609.820625 24.045156 BFGS: 394 09:01:20 -1610.582110 23.051304 BFGS: 395 09:01:20 -1612.343162 21.067655 BFGS: 396 09:01:20 -1614.994685 22.863622 BFGS: 397 09:01:20 -1618.471700 23.992380 BFGS: 398 09:01:21 -1622.474604 23.235395 BFGS: 399 09:01:21 -1626.621132 20.685624 BFGS: 400 09:01:21 -1630.254126 16.683948 BFGS: 401 09:01:21 -1633.192460 11.535734 BFGS: 402 09:01:21 -1635.276618 11.375486 BFGS: 403 09:01:21 -1636.550514 11.926171 BFGS: 404 09:01:21 -1636.940548 11.730418 BFGS: 405 09:01:21 -1637.099998 11.397826 BFGS: 406 09:01:21 -1637.173509 10.831609 BFGS: 407 09:01:22 -1637.211269 10.517977 BFGS: 408 09:01:22 -1637.220904 10.402690 BFGS: 409 09:01:22 -1637.222582 10.408704 BFGS: 410 09:01:22 -1637.224819 10.419398 BFGS: 411 09:01:22 -1637.226258 10.455529 BFGS: 412 09:01:22 -1637.232739 10.613647 BFGS: 413 09:01:22 -1637.245756 10.815305 BFGS: 414 09:01:22 -1637.280715 11.251464 BFGS: 415 09:01:22 -1637.365776 11.797734 BFGS: 416 09:01:23 -1637.578273 12.584355 BFGS: 417 09:01:23 -1638.075232 13.177257 BFGS: 418 09:01:23 -1638.786523 13.000048 BFGS: 419 09:01:23 -1639.672212 11.933068 BFGS: 420 09:01:23 -1640.538802 10.554497 BFGS: 421 09:01:23 -1641.425456 8.842806 BFGS: 422 09:01:23 -1642.241664 9.371892 BFGS: 423 09:01:23 -1643.086451 9.871830 BFGS: 424 09:01:23 -1643.817362 9.961087 BFGS: 425 09:01:24 -1644.449037 8.274772 BFGS: 426 09:01:24 -1644.649925 4.044179 BFGS: 427 09:01:24 -1644.704121 4.668741 BFGS: 428 09:01:24 -1644.807294 2.735690 BFGS: 429 09:01:24 -1644.842663 1.545316 BFGS: 430 09:01:24 -1644.869004 0.753654 BFGS: 431 09:01:24 -1644.881427 0.349581 BFGS: 432 09:01:24 -1644.883805 0.585377 BFGS: 433 09:01:24 -1644.886128 0.316687 BFGS: 434 09:01:24 -1644.887698 0.305882 BFGS: 435 09:01:25 -1644.889721 0.216022 BFGS: 436 09:01:25 -1644.890763 0.151480 BFGS: 437 09:01:25 -1644.891066 0.071807 BFGS: 438 09:01:25 -1644.891112 0.037823 BFGS: 439 09:01:25 -1644.891126 0.023714 BFGS: 440 09:01:25 -1644.891132 0.010269 BFGS: 441 09:01:25 -1644.891133 0.002671 BFGS: 442 09:01:25 -1644.891133 0.001154 BFGS: 443 09:01:25 -1644.891133 0.000573 BFGS: 444 09:01:26 -1644.891133 0.000154 BFGS: 445 09:01:26 -1644.891133 0.000023 BFGS: 446 09:01:26 -1644.891133 0.000005 BFGS: 447 09:01:26 -1644.891133 0.000000 BFGS: 448 09:01:26 -1644.891133 0.000000 BFGS: 449 09:01:26 -1644.891133 0.000000 BFGS: 450 09:01:26 -1644.891133 0.000000 BFGS: 451 09:01:26 -1644.891133 0.000000 BFGS: 452 09:01:26 -1644.891133 0.000000 Minimization converged after 452 steps. Maximum force component: 1.2051946918690329e-08 eV/Angstrom Maximum stress component: 6.617885457096132e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[1.67435636e-01 5.40487911e-01 6.51371419e-01] [4.59512089e-01 6.26947725e-01 6.51371419e-01] [3.73052275e-01 8.32564364e-01 6.51371419e-01] [5.40487911e-01 1.67435636e-01 1.51371419e-01] [6.26947725e-01 4.59512089e-01 1.51371419e-01] [8.32564364e-01 3.73052275e-01 1.51371419e-01] [1.61532973e-01 2.71085246e-01 6.51371419e-01] [7.28914754e-01 8.90447727e-01 6.51371419e-01] [1.09552273e-01 8.38467027e-01 6.51371419e-01] [2.71085246e-01 1.61532973e-01 1.51371419e-01] [8.90447727e-01 7.28914754e-01 1.51371419e-01] [8.38467027e-01 1.09552273e-01 1.51371419e-01] [3.93799571e-17 7.87599143e-17 4.01371419e-01] [3.93799571e-17 7.87599143e-17 9.01371419e-01] [3.33333333e-01 6.66666667e-01 1.51371419e-01] [6.66666667e-01 3.33333333e-01 6.51371419e-01] [7.70072720e-02 6.31518172e-01 1.51371419e-01] [3.68481828e-01 4.45489100e-01 1.51371419e-01] [5.54510900e-01 9.22992728e-01 1.51371419e-01] [6.31518172e-01 7.70072720e-02 6.51371419e-01] [4.45489100e-01 3.68481828e-01 6.51371419e-01] [9.22992728e-01 5.54510900e-01 6.51371419e-01] [2.84178972e-01 9.08675340e-01 1.51371419e-01] [9.13246601e-02 3.75503632e-01 1.51371419e-01] [6.24496368e-01 7.15821028e-01 1.51371419e-01] [9.08675340e-01 2.84178972e-01 6.51371419e-01] [3.75503632e-01 9.13246601e-02 6.51371419e-01] [7.15821028e-01 6.24496368e-01 6.51371419e-01]] cellpar = Cell([[5.488737324281137, 2.9903158233891895e-17, -1.403781625362769e-37], [-2.7443686621405683, 4.75338595752729, 1.0573159050557319e-35], [-2.7838134653392844e-37, -8.49045097828654e-36, 2.4074797263458834]]) forces = [[-1.01105167e-09 -3.90745359e-09 -2.64811810e-09] [ 3.88947990e-09 1.07813036e-09 -2.64811810e-09] [-2.87842824e-09 2.82932322e-09 -2.64811810e-09] [-2.87842824e-09 -2.82932322e-09 -2.64811810e-09] [-1.01105167e-09 3.90745359e-09 -2.64811810e-09] [ 3.88947990e-09 -1.07813036e-09 -2.64811810e-09] [-5.64192292e-09 -3.41128833e-09 1.20519469e-08] [ 5.77522381e-09 -3.18040441e-09 1.20519469e-08] [-1.33300892e-10 6.59169274e-09 1.20519469e-08] [-1.33300892e-10 -6.59169274e-09 1.20519469e-08] [-5.64192292e-09 3.41128833e-09 1.20519469e-08] [ 5.77522381e-09 3.18040441e-09 1.20519469e-08] [-1.84740279e-28 3.19979550e-28 2.99253649e-09] [ 1.84740279e-28 -9.54728634e-45 2.99253649e-09] [ 5.62344794e-46 1.71511524e-44 -4.86323422e-09] [ 5.62344794e-46 1.71511524e-44 -4.86323422e-09] [-1.23098721e-09 2.41039905e-09 1.15051137e-09] [-1.47197320e-09 -2.27126572e-09 1.15051137e-09] [ 2.70296041e-09 -1.39133326e-10 1.15051137e-09] [ 2.70296041e-09 1.39133326e-10 1.15051137e-09] [-1.23098721e-09 -2.41039905e-09 1.15051137e-09] [-1.47197320e-09 2.27126572e-09 1.15051137e-09] [-2.35761091e-09 1.57096030e-09 -9.93086276e-09] [-1.81686071e-10 -2.82723109e-09 -9.93086276e-09] [ 2.53929698e-09 1.25627079e-09 -9.93086276e-09] [ 2.53929698e-09 -1.25627079e-09 -9.93086276e-09] [-2.35761091e-09 -1.57096030e-09 -9.93086276e-09] [-1.81686071e-10 2.82723109e-09 -9.93086276e-09]] stress = [ 2.32804709e-10 2.32804709e-10 6.61788546e-10 -9.85526726e-46 -7.54188103e-47 -6.82672512e-26] energy per atom = -58.74611188580555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_hP28_159_2c_ab2c, while relaxed is A3B4_hP28_190_2h_ac2h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.