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 16:05:17 -530.389129 11.844689 BFGS: 1 16:05:18 -528.212743 20.790069 BFGS: 2 16:05:19 -531.391532 15.209484 BFGS: 3 16:05:21 -534.519501 10.187484 BFGS: 4 16:05:23 -536.635783 8.048851 BFGS: 5 16:05:25 -538.093848 7.309155 BFGS: 6 16:05:26 -539.442774 6.687156 BFGS: 7 16:05:28 -540.704471 6.073215 BFGS: 8 16:05:29 -542.013480 5.987214 BFGS: 9 16:05:31 -543.354008 6.361605 BFGS: 10 16:05:32 -544.678437 7.670189 BFGS: 11 16:05:34 -546.294898 9.983467 BFGS: 12 16:05:35 -548.831873 12.270921 BFGS: 13 16:05:37 -553.115062 13.019599 BFGS: 14 16:05:40 -559.056077 12.855415 BFGS: 15 16:05:42 -565.970444 11.647619 BFGS: 16 16:05:43 -573.963176 11.364892 BFGS: 17 16:05:45 -582.407259 12.484623 BFGS: 18 16:05:47 -592.023454 14.549809 BFGS: 19 16:05:49 -602.241613 16.722963 BFGS: 20 16:05:50 -613.536086 18.698422 BFGS: 21 16:05:52 -625.371236 20.472488 BFGS: 22 16:05:54 -636.624660 21.559779 BFGS: 23 16:05:56 -644.365417 21.613791 BFGS: 24 16:05:58 -650.476994 21.784869 BFGS: 25 16:06:00 -655.872283 21.965611 BFGS: 26 16:06:02 -661.073267 21.989832 BFGS: 27 16:06:03 -666.346632 22.198508 BFGS: 28 16:06:05 -671.580405 22.409129 BFGS: 29 16:06:07 -677.340784 22.886262 BFGS: 30 16:06:09 -681.087407 23.784933 BFGS: 31 16:06:11 -687.854214 24.238952 BFGS: 32 16:06:13 -695.244602 24.760419 BFGS: 33 16:06:15 -703.229530 25.343382 BFGS: 34 16:06:17 -711.748726 25.951236 BFGS: 35 16:06:19 -720.588356 26.568604 BFGS: 36 16:06:21 -728.802730 27.062522 BFGS: 37 16:06:22 -737.037531 27.491952 BFGS: 38 16:06:24 -743.492440 27.560731 BFGS: 39 16:06:27 -747.775171 27.453194 BFGS: 40 16:06:29 -751.106155 27.352949 BFGS: 41 16:06:31 -754.157296 27.302739 BFGS: 42 16:06:33 -757.141727 27.287626 BFGS: 43 16:06:36 -760.122721 27.260977 BFGS: 44 16:06:38 -763.095078 27.235504 BFGS: 45 16:06:40 -766.053088 27.191579 BFGS: 46 16:06:43 -769.002809 27.150770 BFGS: 47 16:06:45 -771.937898 27.104121 BFGS: 48 16:06:47 -774.857547 27.059501 BFGS: 49 16:06:49 -777.761872 27.015024 BFGS: 50 16:06:51 -780.648126 26.974316 BFGS: 51 16:06:53 -783.519665 26.944157 BFGS: 52 16:06:55 -786.379544 27.116012 BFGS: 53 16:06:57 -789.233627 29.610881 BFGS: 54 16:07:00 -792.087268 32.166829 BFGS: 55 16:07:02 -794.970131 34.503584 BFGS: 56 16:07:04 -798.001169 36.820083 BFGS: 57 16:07:06 -801.121272 39.373519 BFGS: 58 16:07:08 -804.069944 41.637182 BFGS: 59 16:07:11 -807.279716 44.387650 BFGS: 60 16:07:13 -810.580647 47.371471 BFGS: 61 16:07:15 -813.848626 50.313079 BFGS: 62 16:07:17 -817.109888 53.222338 BFGS: 63 16:07:19 -820.385360 56.119163 BFGS: 64 16:07:21 -823.668046 58.989664 BFGS: 65 16:07:24 -826.957882 61.811812 BFGS: 66 16:07:26 -830.259891 64.582845 BFGS: 67 16:07:28 -833.569539 67.306384 BFGS: 68 16:07:30 -836.886650 69.976165 BFGS: 69 16:07:32 -840.208782 72.620387 BFGS: 70 16:07:35 -843.522412 75.192063 BFGS: 71 16:07:37 -846.833904 77.706369 BFGS: 72 16:07:40 -850.143494 80.135974 BFGS: 73 16:07:42 -853.461128 82.509675 BFGS: 74 16:07:44 -856.754420 84.806041 BFGS: 75 16:07:46 -860.068952 86.906293 BFGS: 76 16:07:48 -863.329711 89.146020 BFGS: 77 16:07:50 -866.654928 90.901722 BFGS: 78 16:07:53 -869.921345 92.873426 BFGS: 79 16:07:55 -873.222414 94.529035 BFGS: 80 16:07:57 -876.515471 96.124493 BFGS: 81 16:08:00 -879.824886 97.504494 BFGS: 82 16:08:03 -883.139092 98.740196 BFGS: 83 16:08:05 -886.473190 99.776191 BFGS: 84 16:08:07 -889.819089 100.616494 BFGS: 85 16:08:10 -893.190470 101.239322 BFGS: 86 16:08:13 -896.576372 101.659473 BFGS: 87 16:08:15 -899.985663 101.855743 BFGS: 88 16:08:18 -903.393982 101.875427 BFGS: 89 16:08:20 -906.835170 101.601883 BFGS: 90 16:08:23 -910.270258 101.194044 BFGS: 91 16:08:25 -913.761398 100.450149 BFGS: 92 16:08:28 -917.225859 99.643021 BFGS: 93 16:08:31 -920.770345 98.384101 BFGS: 94 16:08:33 -924.326808 97.090535 BFGS: 95 16:08:35 -927.965600 95.405805 BFGS: 96 16:08:37 -931.684139 93.520062 BFGS: 97 16:08:40 -935.529037 91.328766 BFGS: 98 16:08:42 -939.513712 88.840209 BFGS: 99 16:08:45 -943.623273 85.967745 BFGS: 100 16:08:47 -947.811242 82.825180 BFGS: 101 16:08:50 -952.011895 79.516255 BFGS: 102 16:08:53 -956.343256 80.191736 BFGS: 103 16:08:55 -960.774745 81.637017 BFGS: 104 16:08:58 -964.994822 82.490483 BFGS: 105 16:09:00 -969.033589 82.801277 BFGS: 106 16:09:02 -973.049332 83.037504 BFGS: 107 16:09:05 -977.129237 83.002242 BFGS: 108 16:09:07 -981.302160 82.732350 BFGS: 109 16:09:10 -985.080449 81.814267 BFGS: 110 16:09:13 -988.398556 80.486699 BFGS: 111 16:09:15 -991.313839 78.559639 BFGS: 112 16:09:18 -994.006506 76.247233 BFGS: 113 16:09:20 -996.512907 73.627559 BFGS: 114 16:09:22 -998.920645 70.923967 BFGS: 115 16:09:25 -1001.257099 68.152677 BFGS: 116 16:09:28 -1003.598523 65.460256 BFGS: 117 16:09:31 -1005.970567 62.829547 BFGS: 118 16:09:33 -1008.442570 60.645373 BFGS: 119 16:09:36 -1011.011277 58.595852 BFGS: 120 16:09:38 -1013.585730 58.551442 BFGS: 121 16:09:41 -1016.150369 54.668237 BFGS: 122 16:09:43 -1018.018489 58.664312 BFGS: 123 16:09:46 -1020.154642 57.851923 BFGS: 124 16:09:49 -1022.124893 56.698418 BFGS: 125 16:09:52 -1024.641011 57.899899 BFGS: 126 16:09:54 -1027.443915 57.663409 BFGS: 127 16:09:57 -1032.517036 65.913800 BFGS: 128 16:10:00 -1037.926574 71.656995 BFGS: 129 16:10:02 -1042.713435 79.106057 BFGS: 130 16:10:05 -1048.439433 87.129500 BFGS: 131 16:10:08 -1057.114783 97.412814 BFGS: 132 16:10:11 -1064.698902 110.106853 BFGS: 133 16:10:14 -1074.770840 117.002644 BFGS: 134 16:10:17 -1082.771466 124.753813 BFGS: 135 16:10:20 -1088.948861 128.266997 BFGS: 136 16:10:23 -1095.182659 130.393599 BFGS: 137 16:10:26 -1100.855452 130.795133 BFGS: 138 16:10:29 -1106.189668 128.915520 BFGS: 139 16:10:32 -1115.846577 132.932826 BFGS: 140 16:10:35 -1123.377902 132.333024 BFGS: 141 16:10:38 -1130.852562 130.415797 BFGS: 142 16:10:41 -1138.466113 127.099802 BFGS: 143 16:10:44 -1146.331971 122.066717 BFGS: 144 16:10:47 -1154.521091 120.148486 BFGS: 145 16:10:50 -1163.347554 118.723999 BFGS: 146 16:10:53 -1173.557654 114.110783 BFGS: 147 16:10:56 -1184.429617 105.380738 BFGS: 148 16:10:59 -1198.524250 93.074009 BFGS: 149 16:11:02 -1215.155215 78.788679 BFGS: 150 16:11:05 -1230.100165 66.240347 BFGS: 151 16:11:08 -1241.703526 57.057915 BFGS: 152 16:11:11 -1251.080500 49.752084 BFGS: 153 16:11:14 -1259.739775 42.439332 BFGS: 154 16:11:17 -1267.549927 34.534328 BFGS: 155 16:11:21 -1273.999711 30.027497 BFGS: 156 16:11:24 -1279.891256 25.997350 BFGS: 157 16:11:26 -1285.115786 24.140305 BFGS: 158 16:11:30 -1289.387786 20.447797 BFGS: 159 16:11:33 -1293.358587 16.776971 BFGS: 160 16:11:35 -1296.478643 13.117755 BFGS: 161 16:11:38 -1299.202169 11.629213 BFGS: 162 16:11:41 -1301.381136 13.570291 BFGS: 163 16:11:44 -1303.522621 17.081210 BFGS: 164 16:11:47 -1306.377928 22.775672 BFGS: 165 16:11:50 -1309.363813 29.027979 BFGS: 166 16:11:53 -1312.195228 32.246992 BFGS: 167 16:11:56 -1314.598608 33.856368 BFGS: 168 16:12:00 -1316.448453 29.461139 BFGS: 169 16:12:03 -1318.607568 28.784314 BFGS: 170 16:12:06 -1320.994965 28.073617 BFGS: 171 16:12:09 -1323.074798 26.982131 BFGS: 172 16:12:13 -1325.402447 26.369410 BFGS: 173 16:12:15 -1327.614324 26.440475 BFGS: 174 16:12:18 -1329.981423 32.304658 BFGS: 175 16:12:21 -1332.305844 37.697645 BFGS: 176 16:12:24 -1334.729365 43.085597 BFGS: 177 16:12:28 -1337.168689 46.944107 BFGS: 178 16:12:31 -1339.391858 53.272930 BFGS: 179 16:12:35 -1340.815112 50.909899 BFGS: 180 16:12:37 -1342.673281 49.747129 BFGS: 181 16:12:41 -1344.431042 36.458404 BFGS: 182 16:12:44 -1345.626438 32.996098 BFGS: 183 16:12:47 -1346.695455 29.673108 BFGS: 184 16:12:49 -1347.572945 26.966304 BFGS: 185 16:12:52 -1348.339926 24.670191 BFGS: 186 16:12:55 -1349.023225 22.737139 BFGS: 187 16:12:58 -1349.653319 21.151343 BFGS: 188 16:13:01 -1350.244746 19.897590 BFGS: 189 16:13:04 -1350.803471 18.980106 BFGS: 190 16:13:07 -1351.330186 18.349702 BFGS: 191 16:13:10 -1351.812508 18.943769 BFGS: 192 16:13:13 -1352.230506 19.800213 BFGS: 193 16:13:15 -1352.586715 20.581548 BFGS: 194 16:13:18 -1352.901064 21.285903 BFGS: 195 16:13:21 -1353.175082 21.912762 BFGS: 196 16:13:24 -1353.408774 22.444626 BFGS: 197 16:13:27 -1353.606672 23.050882 BFGS: 198 16:13:29 -1353.780815 24.514711 BFGS: 199 16:13:32 -1353.941885 25.761784 BFGS: 200 16:13:35 -1354.101833 26.783533 BFGS: 201 16:13:38 -1354.267367 27.595769 BFGS: 202 16:13:41 -1354.448312 28.260612 BFGS: 203 16:13:44 -1354.651351 28.823976 BFGS: 204 16:13:47 -1354.882183 29.317009 BFGS: 205 16:13:50 -1355.143612 29.768513 BFGS: 206 16:13:53 -1355.438037 30.194991 BFGS: 207 16:13:55 -1355.765089 30.595829 BFGS: 208 16:13:58 -1356.120187 30.971689 BFGS: 209 16:14:01 -1356.495409 31.359540 BFGS: 210 16:14:04 -1356.897570 31.908464 BFGS: 211 16:14:07 -1357.321635 32.700516 BFGS: 212 16:14:10 -1357.763314 33.443245 BFGS: 213 16:14:13 -1358.221968 34.155503 BFGS: 214 16:14:15 -1358.693894 34.835472 BFGS: 215 16:14:18 -1359.176155 35.484753 BFGS: 216 16:14:20 -1359.664654 36.102408 BFGS: 217 16:14:23 -1360.153846 36.683769 BFGS: 218 16:14:26 -1360.655867 37.288467 BFGS: 219 16:14:29 -1361.170504 37.815301 BFGS: 220 16:14:32 -1361.714876 38.455293 BFGS: 221 16:14:35 -1362.282887 38.735292 BFGS: 222 16:14:38 -1362.856971 39.073508 BFGS: 223 16:14:41 -1363.462392 39.465534 BFGS: 224 16:14:44 -1364.092761 39.897680 BFGS: 225 16:14:47 -1364.757657 40.363512 BFGS: 226 16:14:50 -1365.453680 40.817186 BFGS: 227 16:14:53 -1366.183127 41.284865 BFGS: 228 16:14:56 -1366.945576 41.721918 BFGS: 229 16:14:59 -1367.744166 42.165887 BFGS: 230 16:15:02 -1368.577687 42.574275 BFGS: 231 16:15:05 -1369.451763 43.014546 BFGS: 232 16:15:08 -1370.361184 43.396236 BFGS: 233 16:15:11 -1371.307794 43.803933 BFGS: 234 16:15:14 -1372.289347 44.148218 BFGS: 235 16:15:17 -1373.308018 44.532071 BFGS: 236 16:15:20 -1374.364966 44.855419 BFGS: 237 16:15:23 -1375.460422 45.223899 BFGS: 238 16:15:26 -1376.589411 45.513391 BFGS: 239 16:15:28 -1377.749577 45.867438 BFGS: 240 16:15:31 -1378.939351 46.113787 BFGS: 241 16:15:34 -1380.154676 46.467852 BFGS: 242 16:15:37 -1381.394491 46.646146 BFGS: 243 16:15:40 -1382.653512 47.078059 BFGS: 244 16:15:42 -1383.933433 46.843856 BFGS: 245 16:15:45 -1385.210695 46.498109 BFGS: 246 16:15:48 -1386.471471 45.789197 BFGS: 247 16:15:51 -1387.644489 43.987734 BFGS: 248 16:15:53 -1389.358876 46.849148 BFGS: 249 16:15:56 -1390.948029 47.930494 BFGS: 250 16:15:58 -1392.521880 48.652336 BFGS: 251 16:16:01 -1394.085089 49.207588 BFGS: 252 16:16:04 -1395.636419 49.656122 BFGS: 253 16:16:06 -1397.171796 50.053488 BFGS: 254 16:16:09 -1398.692164 50.404280 BFGS: 255 16:16:13 -1400.196069 50.718431 BFGS: 256 16:16:16 -1401.682444 51.003920 BFGS: 257 16:16:19 -1403.150611 51.265313 BFGS: 258 16:16:22 -1404.600134 51.506189 BFGS: 259 16:16:24 -1406.030884 51.729056 BFGS: 260 16:16:27 -1407.442198 51.938707 BFGS: 261 16:16:30 -1408.836310 52.139446 BFGS: 262 16:16:33 -1410.210620 52.323323 BFGS: 263 16:16:36 -1411.568719 52.494985 BFGS: 264 16:16:38 -1412.907356 52.632123 BFGS: 265 16:16:41 -1414.226916 52.808464 BFGS: 266 16:16:44 -1415.531981 52.953228 BFGS: 267 16:16:46 -1416.819657 53.103873 BFGS: 268 16:16:49 -1418.092463 53.239711 BFGS: 269 16:16:52 -1419.351197 53.381848 BFGS: 270 16:16:55 -1420.596096 53.514544 BFGS: 271 16:16:58 -1421.826906 53.645275 BFGS: 272 16:17:01 -1423.047008 53.780844 BFGS: 273 16:17:04 -1424.256395 53.907521 BFGS: 274 16:17:08 -1425.458086 54.037976 BFGS: 275 16:17:11 -1426.649357 54.174921 BFGS: 276 16:17:14 -1427.834741 54.307747 BFGS: 277 16:17:17 -1429.014423 54.442456 BFGS: 278 16:17:20 -1430.191078 54.577512 BFGS: 279 16:17:22 -1431.365131 54.716128 BFGS: 280 16:17:25 -1432.531420 54.827183 BFGS: 281 16:17:28 -1433.693771 55.061042 BFGS: 282 16:17:31 -1434.873568 54.955698 BFGS: 283 16:17:34 -1436.060354 54.532507 BFGS: 284 16:17:37 -1437.253523 54.592729 BFGS: 285 16:17:40 -1438.464951 54.701260 BFGS: 286 16:17:43 -1439.704364 54.825979 BFGS: 287 16:17:46 -1440.978462 54.907346 BFGS: 288 16:17:49 -1442.294483 54.983272 BFGS: 289 16:17:52 -1443.657222 55.030353 BFGS: 290 16:17:55 -1445.075557 55.056236 BFGS: 291 16:17:58 -1446.557824 55.048845 BFGS: 292 16:18:01 -1448.112161 55.012113 BFGS: 293 16:18:04 -1449.749812 54.955502 BFGS: 294 16:18:07 -1451.482646 54.855973 BFGS: 295 16:18:10 -1453.323817 54.731399 BFGS: 296 16:18:14 -1455.288656 54.561486 BFGS: 297 16:18:17 -1457.391878 54.351454 BFGS: 298 16:18:20 -1459.652460 54.095791 BFGS: 299 16:18:22 -1462.085761 53.804630 BFGS: 300 16:18:25 -1464.712870 53.456171 BFGS: 301 16:18:28 -1467.554643 53.064999 BFGS: 302 16:18:31 -1470.625438 52.616801 BFGS: 303 16:18:35 -1473.939765 52.105660 BFGS: 304 16:18:38 -1477.514359 51.544006 BFGS: 305 16:18:40 -1481.353631 51.954365 BFGS: 306 16:18:44 -1485.467969 52.580720 BFGS: 307 16:18:47 -1489.853031 53.195473 BFGS: 308 16:18:50 -1494.503792 53.815832 BFGS: 309 16:18:53 -1499.404454 54.418512 BFGS: 310 16:18:56 -1504.528430 54.947709 BFGS: 311 16:18:59 -1509.852510 55.413889 BFGS: 312 16:19:02 -1515.332623 55.741818 BFGS: 313 16:19:05 -1520.911516 55.923443 BFGS: 314 16:19:07 -1526.530003 55.908397 BFGS: 315 16:19:10 -1532.112497 55.622730 BFGS: 316 16:19:13 -1537.609517 55.056589 BFGS: 317 16:19:16 -1542.937630 54.177453 BFGS: 318 16:19:19 -1548.049161 52.961285 BFGS: 319 16:19:22 -1552.887187 51.459615 BFGS: 320 16:19:26 -1557.422084 49.610555 BFGS: 321 16:19:29 -1561.631727 47.465338 BFGS: 322 16:19:31 -1565.509329 45.073254 BFGS: 323 16:19:35 -1569.059596 42.427780 BFGS: 324 16:19:38 -1572.303586 39.553414 BFGS: 325 16:19:42 -1575.249679 36.550310 BFGS: 326 16:19:45 -1577.925977 33.369896 BFGS: 327 16:19:48 -1580.337254 31.761425 BFGS: 328 16:19:51 -1582.520833 31.741117 BFGS: 329 16:19:54 -1584.448746 31.592863 BFGS: 330 16:19:58 -1586.184421 31.720026 BFGS: 331 16:20:01 -1587.655984 31.680693 BFGS: 332 16:20:05 -1588.982035 31.768417 BFGS: 333 16:20:08 -1590.052575 31.933072 BFGS: 334 16:20:11 -1591.065550 31.648082 BFGS: 335 16:20:14 -1591.979388 32.148726 BFGS: 336 16:20:18 -1593.075640 30.648124 BFGS: 337 16:20:21 -1594.582641 30.861034 BFGS: 338 16:20:24 -1596.335776 28.553159 BFGS: 339 16:20:27 -1597.623877 27.910226 BFGS: 340 16:20:30 -1598.811474 27.369839 BFGS: 341 16:20:33 -1600.015338 26.946563 BFGS: 342 16:20:36 -1601.206491 26.573786 BFGS: 343 16:20:40 -1602.323526 26.375581 BFGS: 344 16:20:43 -1603.145893 27.238612 BFGS: 345 16:20:46 -1603.673036 27.030123 BFGS: 346 16:20:49 -1603.884503 25.918550 BFGS: 347 16:20:53 -1603.999200 26.418613 BFGS: 348 16:20:56 -1604.122522 26.885170 BFGS: 349 16:20:59 -1604.172688 26.920433 BFGS: 350 16:21:03 -1604.220925 26.667136 BFGS: 351 16:21:07 -1604.255095 26.479508 BFGS: 352 16:21:10 -1604.293437 26.118756 BFGS: 353 16:21:13 -1604.321409 25.928775 BFGS: 354 16:21:16 -1604.347645 25.875170 BFGS: 355 16:21:20 -1604.388497 25.927810 BFGS: 356 16:21:23 -1604.472217 26.081167 BFGS: 357 16:21:26 -1604.647575 26.375297 BFGS: 358 16:21:30 -1605.006301 26.702687 BFGS: 359 16:21:33 -1605.622604 26.658197 BFGS: 360 16:21:37 -1606.582418 25.602529 BFGS: 361 16:21:40 -1607.864452 22.812908 BFGS: 362 16:21:43 -1609.093751 20.839046 BFGS: 363 16:21:46 -1610.722624 20.045250 BFGS: 364 16:21:49 -1613.462370 20.459778 BFGS: 365 16:21:52 -1616.918199 20.808859 BFGS: 366 16:21:56 -1620.680442 20.238818 BFGS: 367 16:21:59 -1624.370918 20.224505 BFGS: 368 16:22:03 -1627.691512 19.759545 BFGS: 369 16:22:06 -1630.651967 18.478698 BFGS: 370 16:22:09 -1633.142749 16.585676 BFGS: 371 16:22:12 -1635.108832 14.148790 BFGS: 372 16:22:16 -1636.494270 11.522244 BFGS: 373 16:22:19 -1637.265302 8.737704 BFGS: 374 16:22:22 -1637.432604 8.911598 BFGS: 375 16:22:25 -1637.462203 9.405270 BFGS: 376 16:22:29 -1637.480455 8.951557 BFGS: 377 16:22:32 -1637.489816 9.020423 BFGS: 378 16:22:35 -1637.491451 8.898371 BFGS: 379 16:22:39 -1637.492981 8.629549 BFGS: 380 16:22:42 -1637.493402 8.613471 BFGS: 381 16:22:46 -1637.494021 8.618080 BFGS: 382 16:22:49 -1637.494198 8.688239 BFGS: 383 16:22:52 -1637.494321 8.741069 BFGS: 384 16:22:55 -1637.494377 8.780282 BFGS: 385 16:22:59 -1637.494431 8.805996 BFGS: 386 16:23:02 -1637.494460 8.822762 BFGS: 387 16:23:05 -1637.494477 8.808136 BFGS: 388 16:23:08 -1637.494487 8.785372 BFGS: 389 16:23:12 -1637.494490 8.775964 BFGS: 390 16:23:15 -1637.494494 8.761895 BFGS: 391 16:23:18 -1637.494495 8.757994 BFGS: 392 16:23:21 -1637.494506 8.741134 BFGS: 393 16:23:25 -1637.494529 8.721022 BFGS: 394 16:23:27 -1637.494595 8.683910 BFGS: 395 16:23:30 -1637.494762 8.627222 BFGS: 396 16:23:33 -1637.495204 8.532466 BFGS: 397 16:23:36 -1637.496356 8.381020 BFGS: 398 16:23:38 -1637.499379 8.131434 BFGS: 399 16:23:40 -1637.507282 7.726601 BFGS: 400 16:23:43 -1637.527955 7.054626 BFGS: 401 16:23:46 -1637.580697 6.401324 BFGS: 402 16:23:48 -1637.718693 7.080999 BFGS: 403 16:23:51 -1637.995874 8.685535 BFGS: 404 16:23:54 -1638.305536 9.486719 BFGS: 405 16:23:57 -1638.646141 9.792048 BFGS: 406 16:24:00 -1639.005905 9.762797 BFGS: 407 16:24:03 -1639.374594 9.517990 BFGS: 408 16:24:07 -1639.743035 9.117036 BFGS: 409 16:24:09 -1640.104757 8.630663 BFGS: 410 16:24:13 -1640.455329 8.092123 BFGS: 411 16:24:16 -1640.789682 7.548818 BFGS: 412 16:24:19 -1641.110208 7.010889 BFGS: 413 16:24:23 -1641.417057 6.488474 BFGS: 414 16:24:26 -1641.714400 6.000795 BFGS: 415 16:24:29 -1642.003763 5.529741 BFGS: 416 16:24:31 -1642.288704 5.098579 BFGS: 417 16:24:34 -1642.570775 5.040662 BFGS: 418 16:24:38 -1642.850936 5.071233 BFGS: 419 16:24:41 -1643.129297 5.102649 BFGS: 420 16:24:44 -1643.403161 5.119953 BFGS: 421 16:24:47 -1643.672129 5.101754 BFGS: 422 16:24:49 -1643.930705 5.002725 BFGS: 423 16:24:53 -1644.176494 4.819819 BFGS: 424 16:24:56 -1644.397170 4.406781 BFGS: 425 16:24:58 -1644.594342 3.901631 BFGS: 426 16:25:01 -1644.743050 3.010389 BFGS: 427 16:25:04 -1644.848377 2.064121 BFGS: 428 16:25:07 -1644.867719 1.236947 BFGS: 429 16:25:10 -1644.880269 0.494833 BFGS: 430 16:25:13 -1644.882322 0.441537 BFGS: 431 16:25:17 -1644.884703 0.502707 BFGS: 432 16:25:20 -1644.887941 0.508784 BFGS: 433 16:25:22 -1644.889985 0.297208 BFGS: 434 16:25:24 -1644.890900 0.133140 BFGS: 435 16:25:27 -1644.891071 0.064893 BFGS: 436 16:25:30 -1644.891099 0.048921 BFGS: 437 16:25:33 -1644.891111 0.043378 BFGS: 438 16:25:36 -1644.891122 0.033318 BFGS: 439 16:25:39 -1644.891131 0.012659 BFGS: 440 16:25:42 -1644.891133 0.004580 BFGS: 441 16:25:45 -1644.891133 0.001815 BFGS: 442 16:25:48 -1644.891133 0.000854 BFGS: 443 16:25:51 -1644.891133 0.000221 BFGS: 444 16:25:54 -1644.891133 0.000031 BFGS: 445 16:25:58 -1644.891133 0.000007 BFGS: 446 16:26:01 -1644.891133 0.000002 BFGS: 447 16:26:03 -1644.891133 0.000001 BFGS: 448 16:26:07 -1644.891133 0.000000 BFGS: 449 16:26:09 -1644.891133 0.000000 BFGS: 450 16:26:12 -1644.891133 0.000000 BFGS: 451 16:26:15 -1644.891133 0.000000 Minimization converged after 451 steps. Maximum force component: 8.027531802409824e-09 eV/Angstrom Maximum stress component: 1.2454848177565938e-09 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 4.18180480e-01] [4.59512089e-01 6.26947725e-01 4.18180480e-01] [3.73052275e-01 8.32564364e-01 4.18180480e-01] [5.40487911e-01 1.67435636e-01 9.18180480e-01] [6.26947725e-01 4.59512089e-01 9.18180480e-01] [8.32564364e-01 3.73052275e-01 9.18180480e-01] [1.61532973e-01 2.71085246e-01 4.18180480e-01] [7.28914754e-01 8.90447727e-01 4.18180480e-01] [1.09552273e-01 8.38467027e-01 4.18180480e-01] [2.71085246e-01 1.61532973e-01 9.18180480e-01] [8.90447727e-01 7.28914754e-01 9.18180480e-01] [8.38467027e-01 1.09552273e-01 9.18180480e-01] [3.93799571e-17 7.87599143e-17 1.68180480e-01] [3.93799571e-17 7.87599143e-17 6.68180480e-01] [3.33333333e-01 6.66666667e-01 9.18180480e-01] [6.66666667e-01 3.33333333e-01 4.18180480e-01] [7.70072720e-02 6.31518172e-01 9.18180480e-01] [3.68481828e-01 4.45489100e-01 9.18180480e-01] [5.54510900e-01 9.22992728e-01 9.18180480e-01] [6.31518172e-01 7.70072720e-02 4.18180480e-01] [4.45489100e-01 3.68481828e-01 4.18180480e-01] [9.22992728e-01 5.54510900e-01 4.18180480e-01] [2.84178972e-01 9.08675340e-01 9.18180480e-01] [9.13246601e-02 3.75503632e-01 9.18180480e-01] [6.24496368e-01 7.15821028e-01 9.18180480e-01] [9.08675340e-01 2.84178972e-01 4.18180480e-01] [3.75503632e-01 9.13246601e-02 4.18180480e-01] [7.15821028e-01 6.24496368e-01 4.18180480e-01]] cellpar = Cell([[5.488737324282917, 2.9373992620045986e-17, 2.7189354597788243e-38], [-2.7443686621414587, 4.753385957528834, -1.806239246451154e-36], [2.458580863783683e-37, 1.28002764652943e-35, 2.40747972633582]]) forces = [[ 4.01433826e-09 -1.83105347e-10 2.20719554e-09] [-1.84859525e-09 3.56807159e-09 2.20719554e-09] [-2.16574301e-09 -3.38496624e-09 2.20719554e-09] [-2.16574301e-09 3.38496624e-09 2.20719554e-09] [ 4.01433826e-09 1.83105347e-10 2.20719554e-09] [-1.84859525e-09 -3.56807159e-09 2.20719554e-09] [ 1.15888148e-09 8.02753180e-09 1.85069260e-09] [-7.53148721e-09 -3.01014510e-09 1.85069260e-09] [ 6.37260573e-09 -5.01738671e-09 1.85069260e-09] [ 6.37260573e-09 5.01738671e-09 1.85069260e-09] [ 1.15888148e-09 -8.02753180e-09 1.85069260e-09] [-7.53148721e-09 3.01014510e-09 1.85069260e-09] [ 3.94857336e-46 2.05577255e-44 3.86650301e-09] [ 3.94857336e-46 2.05577255e-44 3.86650301e-09] [-3.83556623e-46 -1.99693689e-44 -3.75584471e-09] [-3.83556623e-46 -1.99693689e-44 -3.75584471e-09] [-1.96769350e-09 4.85241004e-11 7.57664635e-10] [ 9.41823645e-10 -1.72833461e-09 7.57664635e-10] [ 1.02586985e-09 1.67981050e-09 7.57664635e-10] [ 1.02586985e-09 -1.67981050e-09 7.57664635e-10] [-1.96769350e-09 -4.85241004e-11 7.57664635e-10] [ 9.41823645e-10 1.72833461e-09 7.57664635e-10] [-8.41477804e-11 -1.70698359e-09 -4.85240730e-09] [ 1.52036504e-09 7.80617681e-10 -4.85240730e-09] [-1.43621726e-09 9.26365912e-10 -4.85240730e-09] [-1.43621726e-09 -9.26365912e-10 -4.85240730e-09] [-8.41477804e-11 1.70698359e-09 -4.85240730e-09] [ 1.52036504e-09 -7.80617681e-10 -4.85240730e-09]] stress = [-1.79748955e-10 -1.79748955e-10 -1.24548482e-09 -1.83824523e-31 -7.04462202e-46 -7.80334283e-26] energy per atom = -58.746111885805526 =============================================== 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.