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 01:06:24 -530.389129 11.8447 BFGS: 1 01:06:24 -528.212743 20.7901 BFGS: 2 01:06:24 -531.391532 15.2095 BFGS: 3 01:06:24 -534.519501 10.1875 BFGS: 4 01:06:24 -536.635783 8.0489 BFGS: 5 01:06:24 -538.093848 7.3092 BFGS: 6 01:06:24 -539.442774 6.6872 BFGS: 7 01:06:24 -540.704471 6.0732 BFGS: 8 01:06:24 -542.013480 5.9872 BFGS: 9 01:06:24 -543.354008 6.3616 BFGS: 10 01:06:24 -544.678437 7.6702 BFGS: 11 01:06:24 -546.294898 9.9835 BFGS: 12 01:06:24 -548.831873 12.2709 BFGS: 13 01:06:24 -553.115062 13.0196 BFGS: 14 01:06:24 -559.056077 12.8554 BFGS: 15 01:06:24 -565.970444 11.6476 BFGS: 16 01:06:24 -573.963176 11.3649 BFGS: 17 01:06:24 -582.407259 12.4846 BFGS: 18 01:06:24 -592.023454 14.5498 BFGS: 19 01:06:24 -602.241613 16.7230 BFGS: 20 01:06:25 -613.536086 18.6984 BFGS: 21 01:06:25 -625.371236 20.4725 BFGS: 22 01:06:25 -636.624660 21.5598 BFGS: 23 01:06:25 -644.365417 21.6138 BFGS: 24 01:06:25 -650.476994 21.7849 BFGS: 25 01:06:25 -655.872283 21.9656 BFGS: 26 01:06:25 -661.073267 21.9898 BFGS: 27 01:06:25 -666.346632 22.1985 BFGS: 28 01:06:25 -671.580405 22.4091 BFGS: 29 01:06:25 -677.340784 22.8863 BFGS: 30 01:06:25 -681.087407 23.7849 BFGS: 31 01:06:25 -687.854214 24.2390 BFGS: 32 01:06:25 -695.244602 24.7604 BFGS: 33 01:06:25 -703.229530 25.3434 BFGS: 34 01:06:25 -711.748726 25.9512 BFGS: 35 01:06:25 -720.588356 26.5686 BFGS: 36 01:06:25 -728.802730 27.0625 BFGS: 37 01:06:25 -737.037531 27.4920 BFGS: 38 01:06:25 -743.492440 27.5607 BFGS: 39 01:06:25 -747.775171 27.4532 BFGS: 40 01:06:26 -751.106155 27.3529 BFGS: 41 01:06:26 -754.157296 27.3027 BFGS: 42 01:06:26 -757.141727 27.2876 BFGS: 43 01:06:26 -760.122721 27.2610 BFGS: 44 01:06:26 -763.095078 27.2355 BFGS: 45 01:06:26 -766.053088 27.1916 BFGS: 46 01:06:26 -769.002809 27.1508 BFGS: 47 01:06:26 -771.937898 27.1041 BFGS: 48 01:06:26 -774.857547 27.0595 BFGS: 49 01:06:26 -777.761872 27.0150 BFGS: 50 01:06:26 -780.648126 26.9743 BFGS: 51 01:06:26 -783.519665 26.9442 BFGS: 52 01:06:26 -786.379544 27.1160 BFGS: 53 01:06:26 -789.233627 29.6109 BFGS: 54 01:06:26 -792.087268 32.1668 BFGS: 55 01:06:26 -794.970131 34.5036 BFGS: 56 01:06:26 -798.001169 36.8201 BFGS: 57 01:06:26 -801.121272 39.3735 BFGS: 58 01:06:27 -804.069944 41.6372 BFGS: 59 01:06:27 -807.279716 44.3876 BFGS: 60 01:06:27 -810.580647 47.3715 BFGS: 61 01:06:27 -813.848626 50.3131 BFGS: 62 01:06:27 -817.109888 53.2223 BFGS: 63 01:06:27 -820.385360 56.1192 BFGS: 64 01:06:27 -823.668046 58.9897 BFGS: 65 01:06:27 -826.957882 61.8118 BFGS: 66 01:06:27 -830.259891 64.5828 BFGS: 67 01:06:27 -833.569539 67.3064 BFGS: 68 01:06:27 -836.886650 69.9762 BFGS: 69 01:06:27 -840.208782 72.6204 BFGS: 70 01:06:27 -843.522412 75.1921 BFGS: 71 01:06:27 -846.833904 77.7064 BFGS: 72 01:06:27 -850.143494 80.1360 BFGS: 73 01:06:27 -853.461128 82.5097 BFGS: 74 01:06:27 -856.754420 84.8060 BFGS: 75 01:06:28 -860.068952 86.9063 BFGS: 76 01:06:28 -863.329711 89.1460 BFGS: 77 01:06:28 -866.654928 90.9017 BFGS: 78 01:06:28 -869.921345 92.8734 BFGS: 79 01:06:28 -873.222414 94.5290 BFGS: 80 01:06:28 -876.515471 96.1245 BFGS: 81 01:06:28 -879.824886 97.5045 BFGS: 82 01:06:28 -883.139092 98.7402 BFGS: 83 01:06:28 -886.473190 99.7762 BFGS: 84 01:06:28 -889.819089 100.6165 BFGS: 85 01:06:28 -893.190470 101.2393 BFGS: 86 01:06:28 -896.576372 101.6595 BFGS: 87 01:06:28 -899.985663 101.8557 BFGS: 88 01:06:28 -903.393982 101.8754 BFGS: 89 01:06:28 -906.835170 101.6019 BFGS: 90 01:06:28 -910.270258 101.1940 BFGS: 91 01:06:29 -913.761398 100.4501 BFGS: 92 01:06:29 -917.225859 99.6430 BFGS: 93 01:06:29 -920.770345 98.3841 BFGS: 94 01:06:29 -924.326808 97.0905 BFGS: 95 01:06:29 -927.965600 95.4058 BFGS: 96 01:06:29 -931.684139 93.5201 BFGS: 97 01:06:29 -935.529037 91.3288 BFGS: 98 01:06:29 -939.513712 88.8402 BFGS: 99 01:06:29 -943.623273 85.9677 BFGS: 100 01:06:29 -947.811242 82.8252 BFGS: 101 01:06:29 -952.011895 79.5163 BFGS: 102 01:06:29 -956.343256 80.1917 BFGS: 103 01:06:29 -960.774745 81.6370 BFGS: 104 01:06:29 -964.994822 82.4905 BFGS: 105 01:06:29 -969.033589 82.8013 BFGS: 106 01:06:29 -973.049332 83.0375 BFGS: 107 01:06:30 -977.129237 83.0022 BFGS: 108 01:06:30 -981.302160 82.7324 BFGS: 109 01:06:30 -985.080449 81.8143 BFGS: 110 01:06:30 -988.398556 80.4867 BFGS: 111 01:06:30 -991.313839 78.5596 BFGS: 112 01:06:30 -994.006506 76.2472 BFGS: 113 01:06:30 -996.512907 73.6276 BFGS: 114 01:06:30 -998.920645 70.9240 BFGS: 115 01:06:30 -1001.257099 68.1527 BFGS: 116 01:06:30 -1003.598523 65.4603 BFGS: 117 01:06:30 -1005.970567 62.8295 BFGS: 118 01:06:30 -1008.442570 60.6454 BFGS: 119 01:06:30 -1011.011277 58.5959 BFGS: 120 01:06:30 -1013.585730 58.5514 BFGS: 121 01:06:31 -1016.150369 54.6682 BFGS: 122 01:06:31 -1018.018489 58.6643 BFGS: 123 01:06:31 -1020.154642 57.8519 BFGS: 124 01:06:31 -1022.124893 56.6984 BFGS: 125 01:06:31 -1024.641011 57.8999 BFGS: 126 01:06:31 -1027.443915 57.6634 BFGS: 127 01:06:31 -1032.517036 65.9138 BFGS: 128 01:06:31 -1037.926574 71.6570 BFGS: 129 01:06:31 -1042.713435 79.1061 BFGS: 130 01:06:31 -1048.439433 87.1295 BFGS: 131 01:06:31 -1057.114783 97.4128 BFGS: 132 01:06:31 -1064.698902 110.1069 BFGS: 133 01:06:31 -1074.770840 117.0026 BFGS: 134 01:06:31 -1082.771466 124.7538 BFGS: 135 01:06:32 -1088.948861 128.2670 BFGS: 136 01:06:32 -1095.182659 130.3936 BFGS: 137 01:06:32 -1100.855452 130.7951 BFGS: 138 01:06:32 -1106.189668 128.9155 BFGS: 139 01:06:32 -1115.846577 132.9328 BFGS: 140 01:06:32 -1123.377902 132.3330 BFGS: 141 01:06:32 -1130.852562 130.4158 BFGS: 142 01:06:32 -1138.466113 127.0998 BFGS: 143 01:06:32 -1146.331971 122.0667 BFGS: 144 01:06:32 -1154.521091 120.1485 BFGS: 145 01:06:32 -1163.347554 118.7240 BFGS: 146 01:06:33 -1173.557654 114.1108 BFGS: 147 01:06:33 -1184.429617 105.3807 BFGS: 148 01:06:33 -1198.524250 93.0740 BFGS: 149 01:06:33 -1215.155215 78.7887 BFGS: 150 01:06:33 -1230.100165 66.2403 BFGS: 151 01:06:33 -1241.703526 57.0579 BFGS: 152 01:06:33 -1251.080500 49.7521 BFGS: 153 01:06:33 -1259.739775 42.4393 BFGS: 154 01:06:33 -1267.549927 34.5343 BFGS: 155 01:06:33 -1273.999711 30.0275 BFGS: 156 01:06:33 -1279.891256 25.9973 BFGS: 157 01:06:33 -1285.115786 24.1403 BFGS: 158 01:06:33 -1289.387786 20.4478 BFGS: 159 01:06:34 -1293.358587 16.7770 BFGS: 160 01:06:34 -1296.478643 13.1178 BFGS: 161 01:06:34 -1299.202169 11.6292 BFGS: 162 01:06:34 -1301.381136 13.5703 BFGS: 163 01:06:34 -1303.522621 17.0812 BFGS: 164 01:06:34 -1306.377928 22.7757 BFGS: 165 01:06:34 -1309.363813 29.0280 BFGS: 166 01:06:34 -1312.195228 32.2470 BFGS: 167 01:06:34 -1314.598608 33.8564 BFGS: 168 01:06:34 -1316.448453 29.4611 BFGS: 169 01:06:34 -1318.607568 28.7843 BFGS: 170 01:06:34 -1320.994965 28.0736 BFGS: 171 01:06:35 -1323.074798 26.9821 BFGS: 172 01:06:35 -1325.402447 26.3694 BFGS: 173 01:06:35 -1327.614324 26.4405 BFGS: 174 01:06:35 -1329.981423 32.3047 BFGS: 175 01:06:35 -1332.305844 37.6976 BFGS: 176 01:06:35 -1334.729365 43.0856 BFGS: 177 01:06:35 -1337.168689 46.9441 BFGS: 178 01:06:35 -1339.391858 53.2729 BFGS: 179 01:06:35 -1340.815112 50.9099 BFGS: 180 01:06:35 -1342.673281 49.7471 BFGS: 181 01:06:35 -1344.431042 36.4584 BFGS: 182 01:06:36 -1345.626438 32.9961 BFGS: 183 01:06:36 -1346.695455 29.6731 BFGS: 184 01:06:36 -1347.572945 26.9663 BFGS: 185 01:06:36 -1348.339926 24.6702 BFGS: 186 01:06:36 -1349.023225 22.7371 BFGS: 187 01:06:36 -1349.653319 21.1513 BFGS: 188 01:06:36 -1350.244746 19.8976 BFGS: 189 01:06:36 -1350.803471 18.9801 BFGS: 190 01:06:36 -1351.330186 18.3497 BFGS: 191 01:06:36 -1351.812508 18.9438 BFGS: 192 01:06:36 -1352.230506 19.8002 BFGS: 193 01:06:37 -1352.586715 20.5815 BFGS: 194 01:06:37 -1352.901064 21.2859 BFGS: 195 01:06:37 -1353.175082 21.9128 BFGS: 196 01:06:37 -1353.408774 22.4446 BFGS: 197 01:06:37 -1353.606672 23.0509 BFGS: 198 01:06:37 -1353.780815 24.5147 BFGS: 199 01:06:37 -1353.941885 25.7618 BFGS: 200 01:06:37 -1354.101833 26.7835 BFGS: 201 01:06:37 -1354.267367 27.5958 BFGS: 202 01:06:37 -1354.448312 28.2606 BFGS: 203 01:06:37 -1354.651351 28.8240 BFGS: 204 01:06:37 -1354.882183 29.3170 BFGS: 205 01:06:38 -1355.143612 29.7685 BFGS: 206 01:06:38 -1355.438037 30.1950 BFGS: 207 01:06:38 -1355.765089 30.5958 BFGS: 208 01:06:38 -1356.120187 30.9717 BFGS: 209 01:06:38 -1356.495409 31.3595 BFGS: 210 01:06:38 -1356.897570 31.9085 BFGS: 211 01:06:38 -1357.321635 32.7005 BFGS: 212 01:06:38 -1357.763314 33.4432 BFGS: 213 01:06:38 -1358.221968 34.1555 BFGS: 214 01:06:38 -1358.693894 34.8355 BFGS: 215 01:06:38 -1359.176155 35.4848 BFGS: 216 01:06:38 -1359.664654 36.1024 BFGS: 217 01:06:38 -1360.153846 36.6838 BFGS: 218 01:06:39 -1360.655867 37.2885 BFGS: 219 01:06:39 -1361.170504 37.8153 BFGS: 220 01:06:39 -1361.714876 38.4553 BFGS: 221 01:06:39 -1362.282887 38.7353 BFGS: 222 01:06:39 -1362.856971 39.0735 BFGS: 223 01:06:39 -1363.462392 39.4655 BFGS: 224 01:06:39 -1364.092761 39.8977 BFGS: 225 01:06:39 -1364.757657 40.3635 BFGS: 226 01:06:39 -1365.453680 40.8172 BFGS: 227 01:06:39 -1366.183127 41.2849 BFGS: 228 01:06:39 -1366.945576 41.7219 BFGS: 229 01:06:39 -1367.744166 42.1659 BFGS: 230 01:06:40 -1368.577687 42.5743 BFGS: 231 01:06:40 -1369.451763 43.0145 BFGS: 232 01:06:40 -1370.361184 43.3962 BFGS: 233 01:06:40 -1371.307794 43.8039 BFGS: 234 01:06:40 -1372.289347 44.1482 BFGS: 235 01:06:40 -1373.308018 44.5321 BFGS: 236 01:06:40 -1374.364966 44.8554 BFGS: 237 01:06:40 -1375.460422 45.2239 BFGS: 238 01:06:40 -1376.589411 45.5134 BFGS: 239 01:06:40 -1377.749577 45.8674 BFGS: 240 01:06:40 -1378.939351 46.1138 BFGS: 241 01:06:40 -1380.154676 46.4679 BFGS: 242 01:06:41 -1381.394491 46.6461 BFGS: 243 01:06:41 -1382.653512 47.0781 BFGS: 244 01:06:41 -1383.933433 46.8439 BFGS: 245 01:06:41 -1385.210695 46.4981 BFGS: 246 01:06:41 -1386.471471 45.7892 BFGS: 247 01:06:41 -1387.644489 43.9877 BFGS: 248 01:06:41 -1389.358876 46.8491 BFGS: 249 01:06:41 -1390.948029 47.9305 BFGS: 250 01:06:41 -1392.521880 48.6523 BFGS: 251 01:06:41 -1394.085089 49.2076 BFGS: 252 01:06:41 -1395.636419 49.6561 BFGS: 253 01:06:41 -1397.171796 50.0535 BFGS: 254 01:06:41 -1398.692164 50.4043 BFGS: 255 01:06:42 -1400.196069 50.7184 BFGS: 256 01:06:42 -1401.682444 51.0039 BFGS: 257 01:06:42 -1403.150611 51.2653 BFGS: 258 01:06:42 -1404.600134 51.5062 BFGS: 259 01:06:42 -1406.030884 51.7291 BFGS: 260 01:06:42 -1407.442198 51.9387 BFGS: 261 01:06:42 -1408.836310 52.1394 BFGS: 262 01:06:42 -1410.210620 52.3233 BFGS: 263 01:06:42 -1411.568719 52.4950 BFGS: 264 01:06:42 -1412.907356 52.6321 BFGS: 265 01:06:42 -1414.226916 52.8085 BFGS: 266 01:06:42 -1415.531981 52.9532 BFGS: 267 01:06:43 -1416.819657 53.1039 BFGS: 268 01:06:43 -1418.092463 53.2397 BFGS: 269 01:06:43 -1419.351197 53.3818 BFGS: 270 01:06:43 -1420.596096 53.5145 BFGS: 271 01:06:43 -1421.826906 53.6453 BFGS: 272 01:06:43 -1423.047008 53.7808 BFGS: 273 01:06:43 -1424.256395 53.9075 BFGS: 274 01:06:43 -1425.458086 54.0380 BFGS: 275 01:06:43 -1426.649357 54.1749 BFGS: 276 01:06:43 -1427.834741 54.3077 BFGS: 277 01:06:43 -1429.014423 54.4425 BFGS: 278 01:06:44 -1430.191078 54.5775 BFGS: 279 01:06:44 -1431.365131 54.7161 BFGS: 280 01:06:44 -1432.531420 54.8272 BFGS: 281 01:06:44 -1433.693771 55.0610 BFGS: 282 01:06:44 -1434.873568 54.9557 BFGS: 283 01:06:44 -1436.060354 54.5325 BFGS: 284 01:06:44 -1437.253523 54.5927 BFGS: 285 01:06:44 -1438.464951 54.7013 BFGS: 286 01:06:44 -1439.704364 54.8260 BFGS: 287 01:06:44 -1440.978462 54.9073 BFGS: 288 01:06:44 -1442.294483 54.9833 BFGS: 289 01:06:44 -1443.657222 55.0304 BFGS: 290 01:06:45 -1445.075557 55.0562 BFGS: 291 01:06:45 -1446.557824 55.0488 BFGS: 292 01:06:45 -1448.112161 55.0121 BFGS: 293 01:06:45 -1449.749812 54.9555 BFGS: 294 01:06:45 -1451.482646 54.8560 BFGS: 295 01:06:45 -1453.323817 54.7314 BFGS: 296 01:06:45 -1455.288656 54.5615 BFGS: 297 01:06:45 -1457.391878 54.3515 BFGS: 298 01:06:45 -1459.652460 54.0958 BFGS: 299 01:06:45 -1462.085761 53.8046 BFGS: 300 01:06:45 -1464.712870 53.4562 BFGS: 301 01:06:46 -1467.554643 53.0650 BFGS: 302 01:06:46 -1470.625438 52.6168 BFGS: 303 01:06:46 -1473.939765 52.1057 BFGS: 304 01:06:46 -1477.514359 51.5440 BFGS: 305 01:06:46 -1481.353631 51.9544 BFGS: 306 01:06:46 -1485.467969 52.5807 BFGS: 307 01:06:46 -1489.853031 53.1955 BFGS: 308 01:06:46 -1494.503792 53.8158 BFGS: 309 01:06:46 -1499.404454 54.4185 BFGS: 310 01:06:46 -1504.528430 54.9477 BFGS: 311 01:06:46 -1509.852510 55.4139 BFGS: 312 01:06:47 -1515.332623 55.7418 BFGS: 313 01:06:47 -1520.911516 55.9234 BFGS: 314 01:06:47 -1526.530003 55.9084 BFGS: 315 01:06:47 -1532.112497 55.6227 BFGS: 316 01:06:47 -1537.609517 55.0566 BFGS: 317 01:06:47 -1542.937630 54.1775 BFGS: 318 01:06:47 -1548.049161 52.9613 BFGS: 319 01:06:47 -1552.887187 51.4596 BFGS: 320 01:06:47 -1557.422084 49.6106 BFGS: 321 01:06:47 -1561.631727 47.4653 BFGS: 322 01:06:47 -1565.509329 45.0733 BFGS: 323 01:06:48 -1569.059596 42.4278 BFGS: 324 01:06:48 -1572.303586 39.5534 BFGS: 325 01:06:48 -1575.249679 36.5503 BFGS: 326 01:06:48 -1577.925977 33.3699 BFGS: 327 01:06:48 -1580.337254 31.7614 BFGS: 328 01:06:48 -1582.520833 31.7411 BFGS: 329 01:06:48 -1584.448746 31.5929 BFGS: 330 01:06:48 -1586.184421 31.7200 BFGS: 331 01:06:48 -1587.655984 31.6807 BFGS: 332 01:06:48 -1588.982035 31.7684 BFGS: 333 01:06:49 -1590.052575 31.9331 BFGS: 334 01:06:49 -1591.065550 31.6481 BFGS: 335 01:06:49 -1591.979388 32.1487 BFGS: 336 01:06:49 -1593.075640 30.6481 BFGS: 337 01:06:49 -1594.582641 30.8610 BFGS: 338 01:06:49 -1596.335776 28.5532 BFGS: 339 01:06:49 -1597.623877 27.9102 BFGS: 340 01:06:49 -1598.811474 27.3698 BFGS: 341 01:06:49 -1600.015338 26.9466 BFGS: 342 01:06:49 -1601.206491 26.5738 BFGS: 343 01:06:49 -1602.323526 26.3756 BFGS: 344 01:06:50 -1603.145893 27.2386 BFGS: 345 01:06:50 -1603.673036 27.0301 BFGS: 346 01:06:50 -1603.884503 25.9186 BFGS: 347 01:06:50 -1603.999200 26.4186 BFGS: 348 01:06:50 -1604.122522 26.8852 BFGS: 349 01:06:50 -1604.172688 26.9204 BFGS: 350 01:06:50 -1604.220925 26.6671 BFGS: 351 01:06:50 -1604.255095 26.4795 BFGS: 352 01:06:50 -1604.293437 26.1188 BFGS: 353 01:06:50 -1604.321409 25.9288 BFGS: 354 01:06:51 -1604.347645 25.8752 BFGS: 355 01:06:51 -1604.388497 25.9278 BFGS: 356 01:06:51 -1604.472217 26.0812 BFGS: 357 01:06:51 -1604.647575 26.3753 BFGS: 358 01:06:51 -1605.006301 26.7027 BFGS: 359 01:06:51 -1605.622604 26.6582 BFGS: 360 01:06:51 -1606.582418 25.6025 BFGS: 361 01:06:51 -1607.864452 22.8129 BFGS: 362 01:06:51 -1609.093751 20.8390 BFGS: 363 01:06:51 -1610.722624 20.0453 BFGS: 364 01:06:52 -1613.462370 20.4598 BFGS: 365 01:06:52 -1616.918199 20.8089 BFGS: 366 01:06:52 -1620.680442 20.2388 BFGS: 367 01:06:52 -1624.370918 20.2245 BFGS: 368 01:06:52 -1627.691512 19.7595 BFGS: 369 01:06:52 -1630.651967 18.4787 BFGS: 370 01:06:52 -1633.142749 16.5857 BFGS: 371 01:06:52 -1635.108832 14.1488 BFGS: 372 01:06:52 -1636.494270 11.5222 BFGS: 373 01:06:52 -1637.265302 8.7377 BFGS: 374 01:06:53 -1637.432604 8.9116 BFGS: 375 01:06:53 -1637.462203 9.4053 BFGS: 376 01:06:53 -1637.480455 8.9516 BFGS: 377 01:06:53 -1637.489816 9.0204 BFGS: 378 01:06:53 -1637.491451 8.8984 BFGS: 379 01:06:53 -1637.492981 8.6295 BFGS: 380 01:06:53 -1637.493402 8.6135 BFGS: 381 01:06:53 -1637.494021 8.6181 BFGS: 382 01:06:53 -1637.494198 8.6882 BFGS: 383 01:06:53 -1637.494321 8.7411 BFGS: 384 01:06:54 -1637.494377 8.7803 BFGS: 385 01:06:54 -1637.494431 8.8060 BFGS: 386 01:06:54 -1637.494460 8.8228 BFGS: 387 01:06:54 -1637.494477 8.8081 BFGS: 388 01:06:54 -1637.494487 8.7854 BFGS: 389 01:06:54 -1637.494490 8.7760 BFGS: 390 01:06:54 -1637.494494 8.7619 BFGS: 391 01:06:54 -1637.494495 8.7580 BFGS: 392 01:06:54 -1637.494506 8.7411 BFGS: 393 01:06:54 -1637.494529 8.7210 BFGS: 394 01:06:55 -1637.494595 8.6839 BFGS: 395 01:06:55 -1637.494762 8.6272 BFGS: 396 01:06:55 -1637.495204 8.5325 BFGS: 397 01:06:55 -1637.496356 8.3810 BFGS: 398 01:06:55 -1637.499379 8.1314 BFGS: 399 01:06:55 -1637.507282 7.7266 BFGS: 400 01:06:55 -1637.527955 7.0546 BFGS: 401 01:06:55 -1637.580697 6.4013 BFGS: 402 01:06:55 -1637.718693 7.0810 BFGS: 403 01:06:56 -1637.995874 8.6855 BFGS: 404 01:06:56 -1638.305536 9.4867 BFGS: 405 01:06:56 -1638.646141 9.7920 BFGS: 406 01:06:56 -1639.005905 9.7628 BFGS: 407 01:06:56 -1639.374594 9.5180 BFGS: 408 01:06:56 -1639.743035 9.1170 BFGS: 409 01:06:56 -1640.104757 8.6307 BFGS: 410 01:06:56 -1640.455329 8.0921 BFGS: 411 01:06:56 -1640.789682 7.5488 BFGS: 412 01:06:56 -1641.110208 7.0109 BFGS: 413 01:06:57 -1641.417057 6.4885 BFGS: 414 01:06:57 -1641.714400 6.0008 BFGS: 415 01:06:57 -1642.003763 5.5297 BFGS: 416 01:06:57 -1642.288704 5.0986 BFGS: 417 01:06:57 -1642.570775 5.0407 BFGS: 418 01:06:57 -1642.850936 5.0712 BFGS: 419 01:06:57 -1643.129297 5.1026 BFGS: 420 01:06:57 -1643.403161 5.1200 BFGS: 421 01:06:57 -1643.672129 5.1018 BFGS: 422 01:06:58 -1643.930705 5.0027 BFGS: 423 01:06:58 -1644.176494 4.8198 BFGS: 424 01:06:58 -1644.397170 4.4068 BFGS: 425 01:06:58 -1644.594342 3.9016 BFGS: 426 01:06:58 -1644.743050 3.0104 BFGS: 427 01:06:58 -1644.848377 2.0641 BFGS: 428 01:06:58 -1644.867719 1.2369 BFGS: 429 01:06:58 -1644.880269 0.4948 BFGS: 430 01:06:58 -1644.882322 0.4415 BFGS: 431 01:06:58 -1644.884703 0.5027 BFGS: 432 01:06:59 -1644.887941 0.5088 BFGS: 433 01:06:59 -1644.889985 0.2972 BFGS: 434 01:06:59 -1644.890900 0.1331 BFGS: 435 01:06:59 -1644.891071 0.0649 BFGS: 436 01:06:59 -1644.891099 0.0489 BFGS: 437 01:06:59 -1644.891111 0.0434 BFGS: 438 01:06:59 -1644.891122 0.0333 BFGS: 439 01:06:59 -1644.891131 0.0127 BFGS: 440 01:06:59 -1644.891133 0.0046 BFGS: 441 01:06:59 -1644.891133 0.0018 BFGS: 442 01:07:00 -1644.891133 0.0009 BFGS: 443 01:07:00 -1644.891133 0.0002 BFGS: 444 01:07:00 -1644.891133 0.0000 BFGS: 445 01:07:00 -1644.891133 0.0000 BFGS: 446 01:07:00 -1644.891133 0.0000 BFGS: 447 01:07:00 -1644.891133 0.0000 BFGS: 448 01:07:00 -1644.891133 0.0000 BFGS: 449 01:07:00 -1644.891133 0.0000 BFGS: 450 01:07:00 -1644.891133 0.0000 BFGS: 451 01:07:00 -1644.891133 0.0000 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.