element(s): ['C', 'N'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.056', '0.092523766', '0.91221875', '0.99547365', '0.18592766', '0.82371183', '0.99079663', '0.26210555', '0.7509167', '0.98631112'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N'] representative atom coordinates = [[0.09252377 0.91221875 0.99547365] [0.18592766 0.82371183 0.99079663] [0.26210555 0.7509167 0.98631112]] spacegroup = 205 cell = [[11.056, 0, 0], [0, 11.056, 0], [0, 0, 11.056]] ========================================= Step Time Energy fmax BFGS: 0 20:03:14 1207.803912 981.4322 BFGS: 1 20:03:14 -39.654859 270.9630 BFGS: 2 20:03:14 -97.895939 243.6194 BFGS: 3 20:03:14 -182.963008 227.0541 BFGS: 4 20:03:14 -282.899862 183.4839 BFGS: 5 20:03:14 -360.878404 145.3824 BFGS: 6 20:03:14 -427.249696 111.4304 BFGS: 7 20:03:14 -483.510611 80.1137 BFGS: 8 20:03:14 -527.089063 53.1825 BFGS: 9 20:03:14 -556.796601 31.7820 BFGS: 10 20:03:14 -573.863248 15.9614 BFGS: 11 20:03:14 -581.219001 4.6794 BFGS: 12 20:03:14 -582.485216 2.7335 BFGS: 13 20:03:14 -583.190330 2.7902 BFGS: 14 20:03:14 -583.846862 3.4260 BFGS: 15 20:03:14 -584.521014 4.2778 BFGS: 16 20:03:14 -585.222716 4.9929 BFGS: 17 20:03:14 -585.906924 5.7373 BFGS: 18 20:03:14 -586.591363 6.4629 BFGS: 19 20:03:14 -587.282453 7.1631 BFGS: 20 20:03:14 -587.985118 7.8402 BFGS: 21 20:03:14 -588.704537 8.4989 BFGS: 22 20:03:14 -589.447482 9.1439 BFGS: 23 20:03:15 -590.223065 9.7870 BFGS: 24 20:03:15 -591.048598 10.4234 BFGS: 25 20:03:15 -591.937186 11.0554 BFGS: 26 20:03:15 -592.915747 11.6874 BFGS: 27 20:03:15 -594.024183 12.3202 BFGS: 28 20:03:15 -595.326509 12.9476 BFGS: 29 20:03:15 -596.923454 13.5745 BFGS: 30 20:03:15 -598.988345 14.1768 BFGS: 31 20:03:15 -601.816986 14.7289 BFGS: 32 20:03:15 -605.940989 15.1727 BFGS: 33 20:03:15 -612.254267 15.4393 BFGS: 34 20:03:15 -622.349876 15.4303 BFGS: 35 20:03:15 -637.520270 15.1986 BFGS: 36 20:03:15 -656.199922 14.8860 BFGS: 37 20:03:15 -678.021454 14.3489 BFGS: 38 20:03:15 -701.302104 12.8790 BFGS: 39 20:03:15 -720.852494 9.4373 BFGS: 40 20:03:15 -727.507588 9.4480 BFGS: 41 20:03:15 -729.373005 10.4759 BFGS: 42 20:03:15 -731.207325 10.5496 BFGS: 43 20:03:15 -733.105357 9.6581 BFGS: 44 20:03:15 -734.987466 8.2758 BFGS: 45 20:03:15 -736.751854 6.6859 BFGS: 46 20:03:15 -738.369907 5.0584 BFGS: 47 20:03:15 -739.847706 3.5701 BFGS: 48 20:03:15 -741.198469 2.9711 BFGS: 49 20:03:15 -742.450944 2.6656 BFGS: 50 20:03:15 -743.626908 2.6242 BFGS: 51 20:03:16 -744.745257 2.7740 BFGS: 52 20:03:16 -745.821681 3.0281 BFGS: 53 20:03:16 -746.868755 3.8688 BFGS: 54 20:03:16 -747.895790 4.8003 BFGS: 55 20:03:16 -748.909194 5.6731 BFGS: 56 20:03:16 -749.913005 6.4951 BFGS: 57 20:03:16 -750.909478 7.2722 BFGS: 58 20:03:16 -751.899632 8.0090 BFGS: 59 20:03:16 -752.883707 8.7083 BFGS: 60 20:03:16 -753.862056 9.3690 BFGS: 61 20:03:16 -754.834201 9.9984 BFGS: 62 20:03:16 -755.799203 10.5964 BFGS: 63 20:03:16 -756.759408 11.1644 BFGS: 64 20:03:16 -757.710261 11.6999 BFGS: 65 20:03:16 -758.651700 12.2054 BFGS: 66 20:03:16 -759.583850 12.6801 BFGS: 67 20:03:16 -760.507197 13.1290 BFGS: 68 20:03:16 -761.423346 13.5396 BFGS: 69 20:03:16 -762.331197 13.9309 BFGS: 70 20:03:16 -763.231349 14.2937 BFGS: 71 20:03:16 -764.124257 14.6328 BFGS: 72 20:03:16 -765.010770 14.9458 BFGS: 73 20:03:16 -765.891571 15.2360 BFGS: 74 20:03:16 -766.767561 15.5026 BFGS: 75 20:03:16 -767.639517 15.7477 BFGS: 76 20:03:16 -768.508428 15.9676 BFGS: 77 20:03:16 -769.376601 16.1675 BFGS: 78 20:03:17 -770.245495 16.3498 BFGS: 79 20:03:17 -771.114221 16.5139 BFGS: 80 20:03:17 -771.983818 16.6572 BFGS: 81 20:03:17 -772.822190 16.7304 BFGS: 82 20:03:17 -773.716267 16.8545 BFGS: 83 20:03:17 -774.625694 16.9653 BFGS: 84 20:03:17 -775.564180 17.0614 BFGS: 85 20:03:17 -776.531518 17.1448 BFGS: 86 20:03:17 -777.534368 17.2143 BFGS: 87 20:03:17 -778.579304 17.2696 BFGS: 88 20:03:17 -779.673847 17.3110 BFGS: 89 20:03:17 -780.825174 17.3460 BFGS: 90 20:03:17 -782.050184 17.3614 BFGS: 91 20:03:17 -783.351686 17.3627 BFGS: 92 20:03:17 -784.741280 17.3505 BFGS: 93 20:03:17 -786.232132 17.3252 BFGS: 94 20:03:17 -787.839288 17.2870 BFGS: 95 20:03:17 -789.580099 17.2359 BFGS: 96 20:03:17 -791.476092 17.1737 BFGS: 97 20:03:17 -793.558074 17.0956 BFGS: 98 20:03:17 -795.844428 17.0003 BFGS: 99 20:03:17 -798.375868 16.8970 BFGS: 100 20:03:17 -801.179764 16.7876 BFGS: 101 20:03:17 -804.298090 16.6729 BFGS: 102 20:03:17 -807.778482 16.5505 BFGS: 103 20:03:17 -811.669117 16.4332 BFGS: 104 20:03:17 -816.023241 17.0290 BFGS: 105 20:03:18 -820.899728 18.0457 BFGS: 106 20:03:18 -826.352398 19.1100 BFGS: 107 20:03:18 -832.440263 20.1383 BFGS: 108 20:03:18 -839.184875 21.1185 BFGS: 109 20:03:18 -846.624118 21.9714 BFGS: 110 20:03:18 -854.753254 22.6304 BFGS: 111 20:03:18 -863.469764 23.0036 BFGS: 112 20:03:18 -872.690042 22.9233 BFGS: 113 20:03:18 -882.175393 22.2578 BFGS: 114 20:03:18 -891.528007 20.8912 BFGS: 115 20:03:18 -900.208852 18.8291 BFGS: 116 20:03:18 -907.738767 18.6619 BFGS: 117 20:03:18 -913.775724 19.3129 BFGS: 118 20:03:18 -918.238999 19.9872 BFGS: 119 20:03:18 -921.335622 20.6468 BFGS: 120 20:03:18 -923.475839 21.2626 BFGS: 121 20:03:18 -925.033671 21.8039 BFGS: 122 20:03:18 -926.279698 22.2746 BFGS: 123 20:03:18 -927.349553 22.6577 BFGS: 124 20:03:18 -928.332757 22.9849 BFGS: 125 20:03:18 -929.268027 23.2595 BFGS: 126 20:03:18 -930.177649 23.4933 BFGS: 127 20:03:18 -931.073506 23.6951 BFGS: 128 20:03:18 -931.962348 23.8720 BFGS: 129 20:03:19 -932.848282 24.0295 BFGS: 130 20:03:19 -933.731128 24.1708 BFGS: 131 20:03:19 -934.617560 24.3046 BFGS: 132 20:03:19 -935.503492 24.4259 BFGS: 133 20:03:19 -936.392713 24.5420 BFGS: 134 20:03:19 -937.282641 24.6499 BFGS: 135 20:03:19 -938.170629 24.7568 BFGS: 136 20:03:19 -939.057516 24.8626 BFGS: 137 20:03:19 -939.943551 24.9687 BFGS: 138 20:03:19 -940.828326 25.0752 BFGS: 139 20:03:19 -941.711663 25.1825 BFGS: 140 20:03:19 -942.593622 25.2905 BFGS: 141 20:03:19 -943.472448 25.3975 BFGS: 142 20:03:19 -944.349227 25.5075 BFGS: 143 20:03:19 -945.222636 25.6183 BFGS: 144 20:03:19 -946.093185 25.7335 BFGS: 145 20:03:19 -946.957858 25.8478 BFGS: 146 20:03:19 -947.817527 25.9643 BFGS: 147 20:03:19 -948.670362 26.0815 BFGS: 148 20:03:19 -949.515918 26.2005 BFGS: 149 20:03:19 -950.352800 26.3205 BFGS: 150 20:03:19 -951.180051 26.4420 BFGS: 151 20:03:19 -951.996362 26.5644 BFGS: 152 20:03:19 -952.800616 26.6879 BFGS: 153 20:03:19 -953.591647 26.8121 BFGS: 154 20:03:20 -954.368536 26.9367 BFGS: 155 20:03:20 -955.130622 27.0614 BFGS: 156 20:03:20 -955.877762 27.1858 BFGS: 157 20:03:20 -956.610466 27.3096 BFGS: 158 20:03:20 -957.330128 27.4325 BFGS: 159 20:03:20 -958.039092 27.6935 BFGS: 160 20:03:20 -958.740585 28.2685 BFGS: 161 20:03:20 -959.438414 28.8376 BFGS: 162 20:03:20 -960.133439 29.4169 BFGS: 163 20:03:20 -960.826903 29.9914 BFGS: 164 20:03:20 -961.523992 30.5600 BFGS: 165 20:03:20 -962.221232 31.1255 BFGS: 166 20:03:20 -962.934049 31.6761 BFGS: 167 20:03:20 -963.669560 32.1978 BFGS: 168 20:03:20 -964.446910 32.6909 BFGS: 169 20:03:20 -965.276752 33.1456 BFGS: 170 20:03:20 -966.165709 33.5651 BFGS: 171 20:03:20 -967.125134 33.9586 BFGS: 172 20:03:20 -968.166545 34.3273 BFGS: 173 20:03:20 -969.295855 34.6777 BFGS: 174 20:03:20 -970.526571 35.0287 BFGS: 175 20:03:20 -971.871887 35.3675 BFGS: 176 20:03:20 -973.354650 35.7275 BFGS: 177 20:03:21 -974.999749 36.0605 BFGS: 178 20:03:21 -976.850757 36.4355 BFGS: 179 20:03:21 -978.952784 36.6975 BFGS: 180 20:03:21 -981.386825 37.0250 BFGS: 181 20:03:21 -984.206291 36.9330 BFGS: 182 20:03:21 -987.523701 37.1258 BFGS: 183 20:03:21 -990.605780 38.9913 BFGS: 184 20:03:21 -994.696448 38.1654 BFGS: 185 20:03:21 -999.425320 38.7868 BFGS: 186 20:03:21 -1004.764545 39.8690 BFGS: 187 20:03:21 -1010.589318 40.8557 BFGS: 188 20:03:21 -1016.609936 41.6595 BFGS: 189 20:03:21 -1022.739628 42.4234 BFGS: 190 20:03:21 -1028.614945 43.0794 BFGS: 191 20:03:21 -1034.092283 43.6323 BFGS: 192 20:03:21 -1039.210319 44.1186 BFGS: 193 20:03:21 -1044.091320 44.5749 BFGS: 194 20:03:21 -1048.853843 45.0217 BFGS: 195 20:03:21 -1053.582162 45.9683 BFGS: 196 20:03:21 -1058.312797 46.9519 BFGS: 197 20:03:21 -1063.024927 47.8358 BFGS: 198 20:03:21 -1067.496600 48.4053 BFGS: 199 20:03:21 -1071.362631 48.4974 BFGS: 200 20:03:22 -1074.729257 48.3265 BFGS: 201 20:03:22 -1077.814203 48.0561 BFGS: 202 20:03:22 -1080.750214 47.7465 BFGS: 203 20:03:22 -1083.590494 47.4134 BFGS: 204 20:03:22 -1086.379910 47.0806 BFGS: 205 20:03:22 -1089.159703 46.7466 BFGS: 206 20:03:22 -1091.932858 46.4162 BFGS: 207 20:03:22 -1094.703505 46.0910 BFGS: 208 20:03:22 -1097.454571 45.7604 BFGS: 209 20:03:22 -1100.089858 45.3752 BFGS: 210 20:03:22 -1102.520971 44.9020 BFGS: 211 20:03:22 -1104.718903 44.3301 BFGS: 212 20:03:22 -1107.652950 44.0005 BFGS: 213 20:03:22 -1113.013681 44.0298 BFGS: 214 20:03:22 -1116.247370 43.5876 BFGS: 215 20:03:22 -1118.701830 43.1019 BFGS: 216 20:03:22 -1120.958109 42.7062 BFGS: 217 20:03:22 -1123.326658 42.3819 BFGS: 218 20:03:22 -1125.789929 42.1004 BFGS: 219 20:03:22 -1128.341648 41.8372 BFGS: 220 20:03:22 -1130.935592 41.5909 BFGS: 221 20:03:22 -1133.525695 41.3396 BFGS: 222 20:03:22 -1136.115777 41.0762 BFGS: 223 20:03:22 -1138.693963 40.7937 BFGS: 224 20:03:23 -1141.248062 40.4865 BFGS: 225 20:03:23 -1143.812855 40.1420 BFGS: 226 20:03:23 -1146.273112 39.7585 BFGS: 227 20:03:23 -1148.717249 39.3342 BFGS: 228 20:03:23 -1151.033221 38.8526 BFGS: 229 20:03:23 -1153.253009 38.3106 BFGS: 230 20:03:23 -1155.299177 37.6982 BFGS: 231 20:03:23 -1157.137901 37.0114 BFGS: 232 20:03:23 -1158.813867 36.2594 BFGS: 233 20:03:23 -1160.499252 35.4653 BFGS: 234 20:03:23 -1162.287249 34.6453 BFGS: 235 20:03:23 -1164.251756 33.8178 BFGS: 236 20:03:23 -1166.503116 33.0156 BFGS: 237 20:03:23 -1169.171069 32.2789 BFGS: 238 20:03:23 -1172.363079 31.6393 BFGS: 239 20:03:23 -1176.328844 31.1361 BFGS: 240 20:03:23 -1180.772281 30.7522 BFGS: 241 20:03:23 -1187.561313 30.7697 BFGS: 242 20:03:23 -1194.356124 30.8348 BFGS: 243 20:03:23 -1204.050132 32.0807 BFGS: 244 20:03:23 -1213.152202 32.9555 BFGS: 245 20:03:23 -1222.129647 34.3280 BFGS: 246 20:03:23 -1231.277891 34.9959 BFGS: 247 20:03:23 -1240.670908 34.5464 BFGS: 248 20:03:24 -1245.617615 33.6707 BFGS: 249 20:03:24 -1248.777578 33.0189 BFGS: 250 20:03:24 -1251.840871 32.4121 BFGS: 251 20:03:24 -1254.675013 31.8556 BFGS: 252 20:03:24 -1257.628361 31.2937 BFGS: 253 20:03:24 -1260.448264 30.7586 BFGS: 254 20:03:24 -1263.358799 30.2092 BFGS: 255 20:03:24 -1266.138554 29.6855 BFGS: 256 20:03:24 -1269.163853 29.1015 BFGS: 257 20:03:24 -1271.793714 28.6090 BFGS: 258 20:03:24 -1275.252612 27.8712 BFGS: 259 20:03:24 -1277.656798 27.4306 BFGS: 260 20:03:24 -1281.027593 26.6499 BFGS: 261 20:03:24 -1283.702185 26.0947 BFGS: 262 20:03:24 -1286.760588 25.3670 BFGS: 263 20:03:24 -1289.563900 24.7254 BFGS: 264 20:03:24 -1292.544404 23.9750 BFGS: 265 20:03:24 -1295.315979 23.3044 BFGS: 266 20:03:24 -1298.286996 22.4936 BFGS: 267 20:03:24 -1300.996933 21.8058 BFGS: 268 20:03:24 -1303.940247 20.9317 BFGS: 269 20:03:24 -1306.529728 20.2613 BFGS: 270 20:03:25 -1309.484676 19.2748 BFGS: 271 20:03:25 -1311.894862 18.8957 BFGS: 272 20:03:25 -1314.848859 18.8129 BFGS: 273 20:03:25 -1317.106682 18.7991 BFGS: 274 20:03:25 -1319.908194 18.6588 BFGS: 275 20:03:25 -1322.109207 18.6363 BFGS: 276 20:03:25 -1324.629532 18.4951 BFGS: 277 20:03:25 -1326.758211 18.4219 BFGS: 278 20:03:25 -1329.070390 18.2462 BFGS: 279 20:03:25 -1331.109269 18.1245 BFGS: 280 20:03:25 -1333.241154 17.9245 BFGS: 281 20:03:25 -1335.176223 17.7768 BFGS: 282 20:03:25 -1337.159281 17.5609 BFGS: 283 20:03:25 -1338.989132 17.3824 BFGS: 284 20:03:25 -1340.841461 17.1427 BFGS: 285 20:03:25 -1342.580884 16.9366 BFGS: 286 20:03:25 -1344.339008 16.6836 BFGS: 287 20:03:25 -1345.992809 16.4625 BFGS: 288 20:03:25 -1347.673434 16.2010 BFGS: 289 20:03:25 -1349.239698 15.9854 BFGS: 290 20:03:25 -1350.847368 15.7297 BFGS: 291 20:03:25 -1352.313174 15.5355 BFGS: 292 20:03:26 -1353.852768 15.2890 BFGS: 293 20:03:26 -1355.234960 15.1172 BFGS: 294 20:03:26 -1356.704642 15.0124 BFGS: 295 20:03:26 -1358.043020 15.0316 BFGS: 296 20:03:26 -1359.436211 15.0631 BFGS: 297 20:03:26 -1360.750500 15.1173 BFGS: 298 20:03:26 -1362.094451 15.1818 BFGS: 299 20:03:26 -1363.395984 15.2652 BFGS: 300 20:03:26 -1364.718843 15.3567 BFGS: 301 20:03:26 -1366.025028 15.4680 BFGS: 302 20:03:26 -1367.342731 15.5776 BFGS: 303 20:03:26 -1368.665067 15.7012 BFGS: 304 20:03:26 -1370.003060 15.8257 BFGS: 305 20:03:26 -1371.350784 15.9649 BFGS: 306 20:03:26 -1372.723130 16.1087 BFGS: 307 20:03:26 -1374.110449 16.2598 BFGS: 308 20:03:26 -1375.523859 16.4141 BFGS: 309 20:03:26 -1376.956791 16.5737 BFGS: 310 20:03:26 -1378.416782 16.7354 BFGS: 311 20:03:26 -1379.899297 16.9009 BFGS: 312 20:03:26 -1381.405512 17.0699 BFGS: 313 20:03:27 -1382.940909 17.2385 BFGS: 314 20:03:27 -1384.497784 17.4097 BFGS: 315 20:03:27 -1386.082301 17.5802 BFGS: 316 20:03:27 -1387.689603 17.7562 BFGS: 317 20:03:27 -1389.310925 17.9244 BFGS: 318 20:03:27 -1390.959585 18.0923 BFGS: 319 20:03:27 -1392.604928 18.2571 BFGS: 320 20:03:27 -1394.254767 18.4164 BFGS: 321 20:03:27 -1395.887488 18.5777 BFGS: 322 20:03:27 -1397.518783 18.7363 BFGS: 323 20:03:27 -1399.151348 18.8924 BFGS: 324 20:03:27 -1400.785921 19.0468 BFGS: 325 20:03:27 -1402.423811 19.1994 BFGS: 326 20:03:27 -1404.065303 19.3503 BFGS: 327 20:03:27 -1405.711014 19.4994 BFGS: 328 20:03:27 -1407.360941 19.6468 BFGS: 329 20:03:27 -1409.015247 19.7922 BFGS: 330 20:03:27 -1410.673713 19.9357 BFGS: 331 20:03:27 -1412.336195 20.0772 BFGS: 332 20:03:27 -1414.002317 20.2169 BFGS: 333 20:03:27 -1415.671735 20.3547 BFGS: 334 20:03:28 -1417.343968 20.4906 BFGS: 335 20:03:28 -1419.018556 20.6248 BFGS: 336 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20:03:53 -2799.406016 23.3951 BFGS: 687 20:03:53 -2800.638522 23.9872 BFGS: 688 20:03:53 -2801.701033 24.5991 BFGS: 689 20:03:53 -2802.612781 25.2316 BFGS: 690 20:03:53 -2803.376176 25.8584 BFGS: 691 20:03:53 -2804.006589 26.4760 BFGS: 692 20:03:53 -2804.459579 26.9174 BFGS: 693 20:03:53 -2804.731527 27.1566 BFGS: 694 20:03:53 -2804.935174 27.0773 BFGS: 695 20:03:54 -2805.105797 27.0006 BFGS: 696 20:03:54 -2805.286709 26.3127 BFGS: 697 20:03:54 -2805.401090 26.3828 BFGS: 698 20:03:54 -2805.512152 25.9363 BFGS: 699 20:03:54 -2805.543104 25.9801 BFGS: 700 20:03:54 -2805.574477 26.0949 BFGS: 701 20:03:54 -2805.583801 26.1438 BFGS: 702 20:03:54 -2805.594025 26.2250 BFGS: 703 20:03:54 -2805.596718 26.2376 BFGS: 704 20:03:54 -2805.615168 26.2761 BFGS: 705 20:03:54 -2805.643962 26.3102 BFGS: 706 20:03:55 -2805.732586 26.3814 BFGS: 707 20:03:55 -2805.945281 26.5272 BFGS: 708 20:03:55 -2806.525721 26.8848 BFGS: 709 20:03:55 -2808.005853 27.7055 BFGS: 710 20:03:55 -2811.844387 29.4937 BFGS: 711 20:03:55 -2821.256187 32.6295 BFGS: 712 20:03:55 -2841.184787 35.9488 BFGS: 713 20:03:55 -2862.315829 36.2402 BFGS: 714 20:03:55 -2884.676950 35.4216 BFGS: 715 20:03:55 -2908.529267 35.3588 BFGS: 716 20:03:56 -2929.755712 36.2439 BFGS: 717 20:03:56 -2945.354672 35.8598 BFGS: 718 20:03:56 -2957.061530 37.2624 BFGS: 719 20:03:56 -2964.358367 35.2231 BFGS: 720 20:03:56 -2970.248338 35.8803 BFGS: 721 20:03:56 -2976.270515 36.9696 BFGS: 722 20:03:56 -2986.570080 38.4026 BFGS: 723 20:03:56 -3000.332711 38.9156 BFGS: 724 20:03:56 -3017.748309 38.8696 BFGS: 725 20:03:56 -3035.577295 38.5430 BFGS: 726 20:03:57 -3053.186291 38.0956 BFGS: 727 20:03:57 -3070.144543 37.6026 BFGS: 728 20:03:57 -3085.942012 37.1239 BFGS: 729 20:03:57 -3100.195255 37.1207 BFGS: 730 20:03:57 -3116.352832 37.6914 BFGS: 731 20:03:57 -3136.757354 38.9019 BFGS: 732 20:03:57 -3150.225768 39.1321 BFGS: 733 20:03:57 -3158.747586 38.5803 BFGS: 734 20:03:57 -3164.766075 37.6590 BFGS: 735 20:03:58 -3169.216548 36.4911 BFGS: 736 20:03:58 -3172.686548 35.1720 BFGS: 737 20:03:58 -3175.488862 33.7420 BFGS: 738 20:03:58 -3177.845626 32.2639 BFGS: 739 20:03:58 -3179.857845 30.7220 BFGS: 740 20:03:58 -3181.608015 29.1418 BFGS: 741 20:03:58 -3183.107351 27.5063 BFGS: 742 20:03:58 -3184.367264 25.8119 BFGS: 743 20:03:58 -3185.354722 25.8582 BFGS: 744 20:03:58 -3186.060182 26.4755 BFGS: 745 20:03:59 -3186.459076 27.1225 BFGS: 746 20:03:59 -3186.587010 27.4320 BFGS: 747 20:03:59 -3186.708059 27.7617 BFGS: 748 20:03:59 -3186.838219 27.8611 BFGS: 749 20:03:59 -3187.571170 28.3912 BFGS: 750 20:03:59 -3188.947531 28.4902 BFGS: 751 20:03:59 -3191.714704 28.6042 BFGS: 752 20:03:59 -3195.910725 28.2937 BFGS: 753 20:03:59 -3201.645076 27.6730 BFGS: 754 20:04:00 -3208.948864 26.5689 BFGS: 755 20:04:00 -3217.904802 24.9292 BFGS: 756 20:04:00 -3228.626569 22.5644 BFGS: 757 20:04:00 -3241.446870 21.4083 BFGS: 758 20:04:00 -3257.048704 19.9440 BFGS: 759 20:04:00 -3277.856588 15.6628 BFGS: 760 20:04:00 -3289.527092 11.7843 BFGS: 761 20:04:00 -3298.316690 14.4702 BFGS: 762 20:04:00 -3302.666928 12.3369 BFGS: 763 20:04:01 -3308.315760 12.4230 BFGS: 764 20:04:01 -3309.666072 12.0060 BFGS: 765 20:04:01 -3310.536104 11.2820 BFGS: 766 20:04:01 -3310.700504 11.4660 BFGS: 767 20:04:01 -3310.934113 11.5429 BFGS: 768 20:04:01 -3311.021444 11.8155 BFGS: 769 20:04:01 -3311.440839 12.2703 BFGS: 770 20:04:01 -3313.038678 13.2843 BFGS: 771 20:04:01 -3315.907905 14.0654 BFGS: 772 20:04:02 -3319.441860 14.0074 BFGS: 773 20:04:02 -3323.575531 13.3434 BFGS: 774 20:04:02 -3327.879863 12.4130 BFGS: 775 20:04:02 -3330.463459 11.8227 BFGS: 776 20:04:02 -3330.673850 12.4463 BFGS: 777 20:04:02 -3330.752688 12.7730 BFGS: 778 20:04:02 -3330.781955 12.9006 BFGS: 779 20:04:02 -3330.793479 13.0763 BFGS: 780 20:04:02 -3330.794507 13.0764 BFGS: 781 20:04:03 -3330.818160 13.1026 BFGS: 782 20:04:03 -3330.871505 13.1120 BFGS: 783 20:04:03 -3330.990436 13.0998 BFGS: 784 20:04:03 -3331.314375 13.0255 BFGS: 785 20:04:03 -3332.103507 12.6999 BFGS: 786 20:04:03 -3333.861675 11.8370 BFGS: 787 20:04:03 -3337.094602 9.7457 BFGS: 788 20:04:03 -3340.535574 6.5041 BFGS: 789 20:04:04 -3342.152797 2.6467 BFGS: 790 20:04:04 -3342.520118 0.6186 BFGS: 791 20:04:04 -3342.536386 0.2245 BFGS: 792 20:04:04 -3342.536709 0.1876 BFGS: 793 20:04:04 -3342.536749 0.1952 BFGS: 794 20:04:04 -3342.536761 0.1981 BFGS: 795 20:04:04 -3342.536788 0.2066 BFGS: 796 20:04:04 -3342.536813 0.2112 BFGS: 797 20:04:04 -3342.536919 0.2238 BFGS: 798 20:04:05 -3342.537148 0.2392 BFGS: 799 20:04:05 -3342.537758 0.2608 BFGS: 800 20:04:05 -3342.539135 0.2790 BFGS: 801 20:04:05 -3342.541829 0.2686 BFGS: 802 20:04:05 -3342.545367 0.1912 BFGS: 803 20:04:05 -3342.547680 0.0727 BFGS: 804 20:04:05 -3342.548236 0.0196 BFGS: 805 20:04:05 -3342.548283 0.0018 BFGS: 806 20:04:05 -3342.548284 0.0003 BFGS: 807 20:04:06 -3342.548284 0.0000 BFGS: 808 20:04:06 -3342.548284 0.0000 BFGS: 809 20:04:06 -3342.548284 0.0000 BFGS: 810 20:04:06 -3342.548284 0.0000 BFGS: 811 20:04:06 -3342.548284 0.0000 BFGS: 812 20:04:06 -3342.548284 0.0000 Minimization converged after 812 steps. Maximum force component: 9.115209425821822e-09 eV/Angstrom Maximum stress component: 6.17758076068065e-10 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', '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 = [[0.16958888 0.96909084 0.060746 ] [0.33041112 0.03090916 0.560746 ] [0.83041112 0.46909084 0.439254 ] [0.66958888 0.53090916 0.939254 ] [0.060746 0.16958888 0.96909084] [0.560746 0.33041112 0.03090916] [0.439254 0.83041112 0.46909084] [0.939254 0.66958888 0.53090916] [0.96909084 0.060746 0.16958888] [0.03090916 0.560746 0.33041112] [0.46909084 0.439254 0.83041112] [0.53090916 0.939254 0.66958888] [0.83041112 0.03090916 0.939254 ] [0.66958888 0.96909084 0.439254 ] [0.16958888 0.53090916 0.560746 ] [0.33041112 0.46909084 0.060746 ] [0.939254 0.83041112 0.03090916] [0.439254 0.66958888 0.96909084] [0.560746 0.16958888 0.53090916] [0.060746 0.33041112 0.46909084] [0.03090916 0.939254 0.83041112] [0.96909084 0.439254 0.66958888] [0.53090916 0.560746 0.16958888] [0.46909084 0.060746 0.33041112] [0.17655385 0.75370972 0.94711935] [0.32344615 0.24629028 0.44711935] [0.82344615 0.25370972 0.55288065] [0.67655385 0.74629028 0.05288065] [0.94711935 0.17655385 0.75370972] [0.44711935 0.32344615 0.24629028] [0.55288065 0.82344615 0.25370972] [0.05288065 0.67655385 0.74629028] [0.75370972 0.94711935 0.17655385] [0.24629028 0.44711935 0.32344615] [0.25370972 0.55288065 0.82344615] [0.74629028 0.05288065 0.67655385] [0.82344615 0.24629028 0.05288065] [0.67655385 0.75370972 0.55288065] [0.17655385 0.74629028 0.44711935] [0.32344615 0.25370972 0.94711935] [0.05288065 0.82344615 0.24629028] [0.55288065 0.67655385 0.75370972] [0.44711935 0.17655385 0.74629028] [0.94711935 0.32344615 0.25370972] [0.24629028 0.05288065 0.82344615] [0.75370972 0.55288065 0.67655385] [0.74629028 0.44711935 0.17655385] [0.25370972 0.94711935 0.32344615] [0.36581334 0.84093076 0.816574 ] [0.13418666 0.15906924 0.316574 ] [0.63418666 0.34093076 0.683426 ] [0.86581334 0.65906924 0.183426 ] [0.816574 0.36581334 0.84093076] [0.316574 0.13418666 0.15906924] [0.683426 0.63418666 0.34093076] [0.183426 0.86581334 0.65906924] [0.84093076 0.816574 0.36581334] [0.15906924 0.316574 0.13418666] [0.34093076 0.683426 0.63418666] [0.65906924 0.183426 0.86581334] [0.63418666 0.15906924 0.183426 ] [0.86581334 0.84093076 0.683426 ] [0.36581334 0.65906924 0.316574 ] [0.13418666 0.34093076 0.816574 ] [0.183426 0.63418666 0.15906924] [0.683426 0.86581334 0.84093076] [0.316574 0.36581334 0.65906924] [0.816574 0.13418666 0.34093076] [0.15906924 0.183426 0.63418666] [0.84093076 0.683426 0.86581334] [0.65906924 0.316574 0.36581334] [0.34093076 0.816574 0.13418666]] cellpar = Cell([[5.775536864416321, -6.863858259312363e-35, 0.0], [-3.62822329777576e-35, 5.775536864416321, 0.0], [0.0, 0.0, 5.775536864416321]]) forces = [[-9.11520943e-09 -1.00829990e-09 -2.92853218e-09] [ 9.11520943e-09 1.00829990e-09 -2.92853218e-09] [ 9.11520943e-09 -1.00829990e-09 2.92853218e-09] [-9.11520943e-09 1.00829990e-09 2.92853218e-09] [-2.92853218e-09 -9.11520943e-09 -1.00829990e-09] [-2.92853218e-09 9.11520943e-09 1.00829990e-09] [ 2.92853218e-09 9.11520943e-09 -1.00829990e-09] [ 2.92853218e-09 -9.11520943e-09 1.00829990e-09] [-1.00829990e-09 -2.92853218e-09 -9.11520943e-09] [ 1.00829990e-09 -2.92853218e-09 9.11520943e-09] [-1.00829990e-09 2.92853218e-09 9.11520943e-09] [ 1.00829990e-09 2.92853218e-09 -9.11520943e-09] [ 9.11520943e-09 1.00829990e-09 2.92853218e-09] [-9.11520943e-09 -1.00829990e-09 2.92853218e-09] [-9.11520943e-09 1.00829990e-09 -2.92853218e-09] [ 9.11520943e-09 -1.00829990e-09 -2.92853218e-09] [ 2.92853218e-09 9.11520943e-09 1.00829990e-09] [ 2.92853218e-09 -9.11520943e-09 -1.00829990e-09] [-2.92853218e-09 -9.11520943e-09 1.00829990e-09] [-2.92853218e-09 9.11520943e-09 -1.00829990e-09] [ 1.00829990e-09 2.92853218e-09 9.11520943e-09] [-1.00829990e-09 2.92853218e-09 -9.11520943e-09] [ 1.00829990e-09 -2.92853218e-09 -9.11520943e-09] [-1.00829990e-09 -2.92853218e-09 9.11520943e-09] [ 1.76368484e-09 2.42752072e-09 -4.59466447e-09] [-1.76368484e-09 -2.42752072e-09 -4.59466447e-09] [-1.76368484e-09 2.42752072e-09 4.59466447e-09] [ 1.76368484e-09 -2.42752072e-09 4.59466447e-09] [-4.59466447e-09 1.76368484e-09 2.42752072e-09] [-4.59466447e-09 -1.76368484e-09 -2.42752072e-09] [ 4.59466447e-09 -1.76368484e-09 2.42752072e-09] [ 4.59466447e-09 1.76368484e-09 -2.42752072e-09] [ 2.42752072e-09 -4.59466447e-09 1.76368484e-09] [-2.42752072e-09 -4.59466447e-09 -1.76368484e-09] [ 2.42752072e-09 4.59466447e-09 -1.76368484e-09] [-2.42752072e-09 4.59466447e-09 1.76368484e-09] [-1.76368484e-09 -2.42752072e-09 4.59466447e-09] [ 1.76368484e-09 2.42752072e-09 4.59466447e-09] [ 1.76368484e-09 -2.42752072e-09 -4.59466447e-09] [-1.76368484e-09 2.42752072e-09 -4.59466447e-09] [ 4.59466447e-09 -1.76368484e-09 -2.42752072e-09] [ 4.59466447e-09 1.76368484e-09 2.42752072e-09] [-4.59466447e-09 1.76368484e-09 -2.42752072e-09] [-4.59466447e-09 -1.76368484e-09 2.42752072e-09] [-2.42752072e-09 4.59466447e-09 -1.76368484e-09] [ 2.42752072e-09 4.59466447e-09 1.76368484e-09] [-2.42752072e-09 -4.59466447e-09 1.76368484e-09] [ 2.42752072e-09 -4.59466447e-09 -1.76368484e-09] [-2.47470322e-09 4.31261016e-09 4.23908050e-10] [ 2.47470322e-09 -4.31261016e-09 4.23908050e-10] [ 2.47470322e-09 4.31261016e-09 -4.23908050e-10] [-2.47470322e-09 -4.31261016e-09 -4.23908050e-10] [ 4.23908050e-10 -2.47470322e-09 4.31261016e-09] [ 4.23908050e-10 2.47470322e-09 -4.31261016e-09] [-4.23908050e-10 2.47470322e-09 4.31261016e-09] [-4.23908050e-10 -2.47470322e-09 -4.31261016e-09] [ 4.31261016e-09 4.23908050e-10 -2.47470322e-09] [-4.31261016e-09 4.23908050e-10 2.47470322e-09] [ 4.31261016e-09 -4.23908050e-10 2.47470322e-09] [-4.31261016e-09 -4.23908050e-10 -2.47470322e-09] [ 2.47470322e-09 -4.31261016e-09 -4.23908050e-10] [-2.47470322e-09 4.31261016e-09 -4.23908050e-10] [-2.47470322e-09 -4.31261016e-09 4.23908050e-10] [ 2.47470322e-09 4.31261016e-09 4.23908050e-10] [-4.23908050e-10 2.47470322e-09 -4.31261016e-09] [-4.23908050e-10 -2.47470322e-09 4.31261016e-09] [ 4.23908050e-10 -2.47470322e-09 -4.31261016e-09] [ 4.23908050e-10 2.47470322e-09 4.31261016e-09] [-4.31261016e-09 -4.23908050e-10 2.47470322e-09] [ 4.31261016e-09 -4.23908050e-10 -2.47470322e-09] [-4.31261016e-09 4.23908050e-10 -2.47470322e-09] [ 4.31261016e-09 4.23908050e-10 2.47470322e-09]] stress = [-6.17758076e-10 -6.17758076e-10 -6.17758076e-10 0.00000000e+00 0.00000000e+00 5.04515406e-31] energy per atom = -46.4242817172458 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0