element(s): ['C', 'H', 'N'] AFLOW prototype label: AB8C6_mP60_14_e_8e_6e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5616', '1.3832522', '0.85159226', '109.5798', '0.76371921', '0.038142176', '0.8049672', '0.73024675', '0.1907595', '0.20865637', '0.76419982', '0.037253871', '0.20360131', '0.56398565', '0.9339022', '0.88574012', '0.65595002', '0.74658991', '0.71819997', '0.50525938', '0.84222693', '0.5427808', '0.85554446', '0.957262', '0.57231454', '0.94844121', '0.21178328', '0.59016666', '0.060754103', '0.14501641', '0.83220878', '0.78309183', '0.1346874', '0.94068369', '0.69649951', '0.11263097', '0.10586099', '0.67138207', '0.92639478', '0.82009177', '0.64100309', '0.83537211', '0.64806053', '0.84271218', '0.043850774', '0.64019989', '0.99865951', '0.12601328', '0.66678248'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.23628079 0.03814218 0.43131359] [0.26975325 0.1907595 0.06109688] [0.23580018 0.03725387 0.03219887] [0.43601435 0.9339022 0.55027423] [0.34404998 0.74658991 0.62585001] [0.49474062 0.84222693 0.95195982] [0.14445554 0.957262 0.572141 ] [0.05155879 0.21178328 0.46139213] [0.9392459 0.14501641 0.10703712] [0.21690817 0.1346874 0.27622448] [0.30350049 0.11263097 0.1976395 ] [0.32861793 0.92639478 0.50852616] [0.35899691 0.83537211 0.71093638] [0.15728782 0.04385077 0.51708793] [0.00134049 0.12601328 0.33455801]] spacegroup = 14 cell = [[11.4577, 0, 0], [0, 10.4596, 0], [-5.0432049280218, 0, 4.003992559181]] ========================================= Step Time Energy fmax BFGS: 0 12:23:55 -433.351101 141.1007 BFGS: 1 12:23:55 -458.744638 44.6969 BFGS: 2 12:23:55 -468.555269 31.8940 BFGS: 3 12:23:55 -469.385864 26.1316 BFGS: 4 12:23:55 -464.964868 17.3102 BFGS: 5 12:23:55 -471.828752 26.1768 BFGS: 6 12:23:55 -473.930735 18.6731 BFGS: 7 12:23:55 -472.006695 25.4636 BFGS: 8 12:23:56 -475.110923 15.5394 BFGS: 9 12:23:56 -477.003958 14.2770 BFGS: 10 12:23:57 -480.960124 18.6515 BFGS: 11 12:23:57 -485.864908 14.2533 BFGS: 12 12:23:58 -490.833668 15.2303 BFGS: 13 12:23:58 -495.652852 18.8938 BFGS: 14 12:23:59 -500.446221 22.4486 BFGS: 15 12:24:00 -504.972606 29.2442 BFGS: 16 12:24:01 -509.680784 34.4590 BFGS: 17 12:24:02 -513.937754 39.3581 BFGS: 18 12:24:03 -518.373321 40.0457 BFGS: 19 12:24:04 -523.095535 30.6875 BFGS: 20 12:24:06 -528.869713 30.5213 BFGS: 21 12:24:07 -535.546077 34.0884 BFGS: 22 12:24:09 -542.280880 39.9134 BFGS: 23 12:24:11 -549.014924 60.6170 BFGS: 24 12:24:13 -555.709323 83.0484 BFGS: 25 12:24:15 -562.303837 103.7047 BFGS: 26 12:24:16 -568.929375 117.8197 BFGS: 27 12:24:18 -575.726775 123.8372 BFGS: 28 12:24:19 -582.985857 120.9856 BFGS: 29 12:24:20 -590.893700 113.2347 BFGS: 30 12:24:20 -598.904922 106.9632 BFGS: 31 12:24:22 -606.380664 99.1344 BFGS: 32 12:24:24 -613.448186 92.8222 BFGS: 33 12:24:25 -620.209629 84.1584 BFGS: 34 12:24:26 -627.313690 78.0232 BFGS: 35 12:24:27 -634.396509 70.9041 BFGS: 36 12:24:28 -641.440899 64.0532 BFGS: 37 12:24:30 -648.153112 57.4521 BFGS: 38 12:24:30 -654.802765 50.5690 BFGS: 39 12:24:31 -660.298663 46.4223 BFGS: 40 12:24:32 -666.544789 45.2474 BFGS: 41 12:24:33 -672.810521 43.6199 BFGS: 42 12:24:34 -679.014061 41.9800 BFGS: 43 12:24:36 -685.606491 42.1997 BFGS: 44 12:24:36 -692.594082 48.0883 BFGS: 45 12:24:39 -699.187569 53.0725 BFGS: 46 12:24:41 -705.439965 57.1757 BFGS: 47 12:24:42 -711.523341 60.4058 BFGS: 48 12:24:43 -717.465536 62.6973 BFGS: 49 12:24:44 -723.427821 64.3758 BFGS: 50 12:24:45 -729.395687 66.0254 BFGS: 51 12:24:47 -735.757158 65.5881 BFGS: 52 12:24:48 -741.715659 65.3918 BFGS: 53 12:24:49 -747.553440 63.5550 BFGS: 54 12:24:50 -753.101235 59.5930 BFGS: 55 12:24:51 -758.484564 55.9000 BFGS: 56 12:24:52 -763.741645 46.7466 BFGS: 57 12:24:52 -769.577657 37.9253 BFGS: 58 12:24:53 -775.404209 34.6768 BFGS: 59 12:24:54 -781.399751 31.7606 BFGS: 60 12:24:55 -787.375124 29.2258 BFGS: 61 12:24:57 -793.047200 29.4268 BFGS: 62 12:24:58 -798.432791 30.0083 BFGS: 63 12:24:59 -803.491076 30.3310 BFGS: 64 12:25:00 -808.139044 31.2083 BFGS: 65 12:25:02 -812.543139 31.3180 BFGS: 66 12:25:03 -816.705852 36.2185 BFGS: 67 12:25:04 -820.868843 40.5454 BFGS: 68 12:25:05 -825.114915 44.7544 BFGS: 69 12:25:06 -829.479177 48.9566 BFGS: 70 12:25:07 -833.845933 53.2943 BFGS: 71 12:25:08 -838.261060 57.7187 BFGS: 72 12:25:08 -842.683804 62.1817 BFGS: 73 12:25:09 -847.139538 66.4892 BFGS: 74 12:25:10 -851.613947 70.6957 BFGS: 75 12:25:11 -856.091135 74.8471 BFGS: 76 12:25:12 -860.554509 78.4033 BFGS: 77 12:25:13 -864.900186 82.3223 BFGS: 78 12:25:14 -869.186484 87.5370 BFGS: 79 12:25:15 -873.838562 88.9127 BFGS: 80 12:25:16 -878.288493 89.3179 BFGS: 81 12:25:16 -882.831356 87.6159 BFGS: 82 12:25:19 -887.261487 88.3323 BFGS: 83 12:25:19 -891.759188 88.2657 BFGS: 84 12:25:21 -896.187113 88.1787 BFGS: 85 12:25:22 -900.901514 86.5086 BFGS: 86 12:25:23 -905.782326 86.1614 BFGS: 87 12:25:24 -910.532122 85.0758 BFGS: 88 12:25:25 -915.434873 82.7661 BFGS: 89 12:25:25 -920.528158 81.5144 BFGS: 90 12:25:26 -925.862584 78.6723 BFGS: 91 12:25:27 -931.997214 73.3226 BFGS: 92 12:25:28 -938.852273 64.2855 BFGS: 93 12:25:30 -946.051862 52.7692 BFGS: 94 12:25:30 -954.053681 47.2907 BFGS: 95 12:25:31 -961.766352 44.5268 BFGS: 96 12:25:32 -968.977644 40.6208 BFGS: 97 12:25:32 -975.921627 38.5169 BFGS: 98 12:25:33 -982.859595 37.0728 BFGS: 99 12:25:34 -989.755091 35.5992 BFGS: 100 12:25:36 -996.446790 34.4275 BFGS: 101 12:25:37 -1002.724816 32.8492 BFGS: 102 12:25:38 -1008.604403 31.9626 BFGS: 103 12:25:38 -1013.907767 30.4618 BFGS: 104 12:25:40 -1018.861660 29.5878 BFGS: 105 12:25:40 -1023.495956 28.3989 BFGS: 106 12:25:42 -1028.021312 27.5685 BFGS: 107 12:25:42 -1032.467948 26.6203 BFGS: 108 12:25:43 -1036.902291 25.6371 BFGS: 109 12:25:44 -1041.330147 24.7316 BFGS: 110 12:25:44 -1045.741583 23.7741 BFGS: 111 12:25:45 -1050.114821 23.2542 BFGS: 112 12:25:47 -1054.444384 24.2987 BFGS: 113 12:25:47 -1058.766779 25.1698 BFGS: 114 12:25:48 -1063.273142 25.5330 BFGS: 115 12:25:49 -1068.343062 23.9887 BFGS: 116 12:25:50 -1072.778194 26.3411 BFGS: 117 12:25:50 -1077.322945 28.4806 BFGS: 118 12:25:51 -1081.839847 31.1032 BFGS: 119 12:25:52 -1086.217002 32.9427 BFGS: 120 12:25:54 -1090.260353 32.9550 BFGS: 121 12:25:55 -1094.112300 31.2691 BFGS: 122 12:25:57 -1097.826951 31.2369 BFGS: 123 12:25:58 -1101.576476 31.9849 BFGS: 124 12:25:59 -1105.376168 32.4938 BFGS: 125 12:26:01 -1109.292703 35.0119 BFGS: 126 12:26:02 -1113.201594 37.0903 BFGS: 127 12:26:04 -1117.185592 39.5092 BFGS: 128 12:26:05 -1121.094421 41.4353 BFGS: 129 12:26:06 -1125.013786 43.6825 BFGS: 130 12:26:06 -1128.807801 45.3003 BFGS: 131 12:26:07 -1132.570051 47.0038 BFGS: 132 12:26:09 -1136.233655 47.9073 BFGS: 133 12:26:09 -1139.921061 48.3942 BFGS: 134 12:26:10 -1143.611182 48.6929 BFGS: 135 12:26:11 -1147.079430 48.3582 BFGS: 136 12:26:12 -1150.254440 47.1952 BFGS: 137 12:26:13 -1153.336092 45.2680 BFGS: 138 12:26:14 -1156.493152 42.4066 BFGS: 139 12:26:15 -1159.884727 39.7732 BFGS: 140 12:26:16 -1163.430452 37.0072 BFGS: 141 12:26:18 -1166.845947 35.9103 BFGS: 142 12:26:19 -1170.260754 36.2986 BFGS: 143 12:26:19 -1173.531109 35.8364 BFGS: 144 12:26:20 -1176.613190 35.9301 BFGS: 145 12:26:21 -1179.410251 37.3536 BFGS: 146 12:26:22 -1182.321279 37.9838 BFGS: 147 12:26:23 -1185.067029 38.6540 BFGS: 148 12:26:24 -1187.964997 39.3446 BFGS: 149 12:26:25 -1190.911531 40.9677 BFGS: 150 12:26:26 -1194.042347 42.6284 BFGS: 151 12:26:27 -1197.374577 44.1921 BFGS: 152 12:26:28 -1200.832023 45.8736 BFGS: 153 12:26:30 -1204.265612 47.1247 BFGS: 154 12:26:31 -1207.694574 48.1851 BFGS: 155 12:26:33 -1211.036234 48.8134 BFGS: 156 12:26:34 -1214.235938 49.1160 BFGS: 157 12:26:36 -1217.038515 48.9349 BFGS: 158 12:26:38 -1219.281089 48.5731 BFGS: 159 12:26:39 -1221.101739 47.9815 BFGS: 160 12:26:40 -1222.729545 47.5377 BFGS: 161 12:26:41 -1224.272493 47.0122 BFGS: 162 12:26:42 -1225.790119 46.6830 BFGS: 163 12:26:43 -1227.334964 46.2715 BFGS: 164 12:26:44 -1228.946991 46.0192 BFGS: 165 12:26:45 -1230.700458 45.7610 BFGS: 166 12:26:45 -1232.692258 45.4651 BFGS: 167 12:26:46 -1234.854927 45.2245 BFGS: 168 12:26:46 -1236.942229 44.8496 BFGS: 169 12:26:47 -1239.096129 44.5914 BFGS: 170 12:26:48 -1241.482202 44.0533 BFGS: 171 12:26:49 -1243.728633 43.7136 BFGS: 172 12:26:50 -1245.831110 43.0667 BFGS: 173 12:26:50 -1248.066874 42.6527 BFGS: 174 12:26:51 -1250.434277 41.9177 BFGS: 175 12:26:52 -1253.019046 41.4491 BFGS: 176 12:26:53 -1255.880237 40.5144 BFGS: 177 12:26:54 -1258.963523 39.7264 BFGS: 178 12:26:55 -1262.167632 38.3731 BFGS: 179 12:26:56 -1265.245962 38.9033 BFGS: 180 12:26:57 -1268.214413 39.8071 BFGS: 181 12:26:58 -1271.017444 40.4201 BFGS: 182 12:26:59 -1273.803436 41.0907 BFGS: 183 12:27:02 -1276.421382 41.2705 BFGS: 184 12:27:03 -1279.083670 41.6123 BFGS: 185 12:27:04 -1281.694812 41.3432 BFGS: 186 12:27:05 -1284.280374 41.2237 BFGS: 187 12:27:06 -1286.868934 40.8130 BFGS: 188 12:27:07 -1289.478379 41.7282 BFGS: 189 12:27:08 -1292.106265 42.5391 BFGS: 190 12:27:09 -1294.761289 43.4093 BFGS: 191 12:27:10 -1297.443519 44.0924 BFGS: 192 12:27:10 -1300.141439 44.8036 BFGS: 193 12:27:11 -1302.836410 45.3137 BFGS: 194 12:27:12 -1305.546905 45.8282 BFGS: 195 12:27:13 -1308.280336 46.1798 BFGS: 196 12:27:14 -1311.079466 46.4885 BFGS: 197 12:27:15 -1313.952645 46.7073 BFGS: 198 12:27:16 -1316.950531 46.7521 BFGS: 199 12:27:18 -1320.104141 46.7468 BFGS: 200 12:27:20 -1323.341316 46.5374 BFGS: 201 12:27:20 -1326.906822 46.0454 BFGS: 202 12:27:21 -1330.321222 45.6194 BFGS: 203 12:27:22 -1334.022854 44.6421 BFGS: 204 12:27:23 -1337.422894 43.9430 BFGS: 205 12:27:24 -1341.083905 42.5240 BFGS: 206 12:27:25 -1344.454125 41.4474 BFGS: 207 12:27:25 -1347.954778 39.7120 BFGS: 208 12:27:26 -1351.269011 38.2762 BFGS: 209 12:27:27 -1354.621353 36.1104 BFGS: 210 12:27:29 -1357.775425 34.4002 BFGS: 211 12:27:30 -1360.865169 31.8693 BFGS: 212 12:27:31 -1363.767873 29.4543 BFGS: 213 12:27:33 -1366.689157 28.2967 BFGS: 214 12:27:34 -1369.434008 28.4153 BFGS: 215 12:27:36 -1371.344412 28.7396 BFGS: 216 12:27:37 -1374.655217 28.4418 BFGS: 217 12:27:38 -1378.353498 28.7182 BFGS: 218 12:27:38 -1381.338092 30.9552 BFGS: 219 12:27:40 -1384.325090 32.2712 BFGS: 220 12:27:41 -1387.072689 33.0762 BFGS: 221 12:27:42 -1389.725755 33.8011 BFGS: 222 12:27:43 -1392.323191 34.0226 BFGS: 223 12:27:44 -1394.800168 34.3706 BFGS: 224 12:27:45 -1397.248849 34.3344 BFGS: 225 12:27:46 -1399.586367 34.4371 BFGS: 226 12:27:47 -1401.885477 34.2422 BFGS: 227 12:27:48 -1404.106023 34.1671 BFGS: 228 12:27:48 -1406.287929 33.8526 BFGS: 229 12:27:49 -1408.452110 33.6191 BFGS: 230 12:27:50 -1410.596591 33.2354 BFGS: 231 12:27:51 -1412.755833 32.8783 BFGS: 232 12:27:52 -1414.871277 32.5459 BFGS: 233 12:27:53 -1416.973632 32.1422 BFGS: 234 12:27:53 -1419.039122 31.8743 BFGS: 235 12:27:54 -1421.082448 31.5136 BFGS: 236 12:27:55 -1423.122257 31.2800 BFGS: 237 12:27:55 -1425.187871 30.9522 BFGS: 238 12:27:56 -1427.334327 30.7630 BFGS: 239 12:27:57 -1429.622897 30.4698 BFGS: 240 12:27:58 -1432.114799 30.2868 BFGS: 241 12:27:59 -1434.553868 29.8938 BFGS: 242 12:28:00 -1436.946172 29.3310 BFGS: 243 12:28:01 -1439.274189 28.2344 BFGS: 244 12:28:02 -1441.483248 26.9890 BFGS: 245 12:28:03 -1443.585524 25.2009 BFGS: 246 12:28:04 -1445.613574 23.8771 BFGS: 247 12:28:04 -1447.521382 23.4653 BFGS: 248 12:28:05 -1449.345913 22.6108 BFGS: 249 12:28:06 -1451.025719 21.9649 BFGS: 250 12:28:07 -1452.612997 20.8592 BFGS: 251 12:28:08 -1454.041002 19.9642 BFGS: 252 12:28:08 -1455.362863 19.4699 BFGS: 253 12:28:10 -1456.559135 18.9662 BFGS: 254 12:28:10 -1457.664003 18.5190 BFGS: 255 12:28:11 -1458.680861 18.0345 BFGS: 256 12:28:12 -1459.626658 17.5626 BFGS: 257 12:28:14 -1460.514136 17.0874 BFGS: 258 12:28:15 -1461.349071 16.6026 BFGS: 259 12:28:16 -1462.146865 16.1337 BFGS: 260 12:28:17 -1462.906580 15.6428 BFGS: 261 12:28:18 -1463.642472 16.1395 BFGS: 262 12:28:19 -1464.350395 16.5265 BFGS: 263 12:28:21 -1465.042490 17.0933 BFGS: 264 12:28:22 -1465.715822 17.4956 BFGS: 265 12:28:22 -1466.377624 17.9998 BFGS: 266 12:28:23 -1467.027280 18.4113 BFGS: 267 12:28:24 -1467.666660 18.8484 BFGS: 268 12:28:25 -1468.297222 19.2333 BFGS: 269 12:28:26 -1468.920160 19.6289 BFGS: 270 12:28:26 -1469.535635 19.9757 BFGS: 271 12:28:27 -1470.145459 20.4124 BFGS: 272 12:28:28 -1470.749250 20.9719 BFGS: 273 12:28:28 -1471.348278 21.5358 BFGS: 274 12:28:29 -1471.942729 22.1027 BFGS: 275 12:28:29 -1472.532664 22.6643 BFGS: 276 12:28:30 -1473.118037 23.2216 BFGS: 277 12:28:30 -1473.699233 23.7752 BFGS: 278 12:28:31 -1474.276622 24.3199 BFGS: 279 12:28:32 -1474.849849 24.8594 BFGS: 280 12:28:32 -1475.419151 25.3891 BFGS: 281 12:28:33 -1475.984350 25.9083 BFGS: 282 12:28:33 -1476.544203 26.4268 BFGS: 283 12:28:34 -1477.096905 26.9118 BFGS: 284 12:28:34 -1477.642458 27.3776 BFGS: 285 12:28:36 -1478.179322 27.8160 BFGS: 286 12:28:36 -1478.705500 28.2197 BFGS: 287 12:28:37 -1479.217634 28.5711 BFGS: 288 12:28:38 -1479.709311 28.8654 BFGS: 289 12:28:39 -1480.172993 29.0434 BFGS: 290 12:28:40 -1480.639118 29.0933 BFGS: 291 12:28:41 -1481.129326 29.1673 BFGS: 292 12:28:42 -1481.627768 29.2605 BFGS: 293 12:28:43 -1482.147855 29.3535 BFGS: 294 12:28:43 -1482.664737 29.4667 BFGS: 295 12:28:44 -1483.202568 29.5461 BFGS: 296 12:28:45 -1483.729524 29.6763 BFGS: 297 12:28:46 -1484.267652 29.7443 BFGS: 298 12:28:47 -1484.798527 29.8468 BFGS: 299 12:28:47 -1485.335895 29.9117 BFGS: 300 12:28:48 -1485.869926 29.9911 BFGS: 301 12:28:49 -1486.405816 30.0498 BFGS: 302 12:28:50 -1486.942307 30.0917 BFGS: 303 12:28:50 -1487.479654 30.1265 BFGS: 304 12:28:51 -1488.018502 30.1252 BFGS: 305 12:28:52 -1488.558933 30.1240 BFGS: 306 12:28:53 -1489.100459 30.0822 BFGS: 307 12:28:53 -1489.641990 30.0505 BFGS: 308 12:28:54 -1490.183245 29.9549 BFGS: 309 12:28:55 -1490.726311 29.8726 BFGS: 310 12:28:56 -1491.271429 29.7488 BFGS: 311 12:28:57 -1491.819283 29.6528 BFGS: 312 12:28:58 -1492.369138 29.5284 BFGS: 313 12:28:59 -1492.920342 29.4320 BFGS: 314 12:29:00 -1493.473027 29.3132 BFGS: 315 12:29:02 -1494.026970 29.2010 BFGS: 316 12:29:03 -1494.582371 29.0720 BFGS: 317 12:29:04 -1495.139956 28.9503 BFGS: 318 12:29:04 -1495.699684 28.8207 BFGS: 319 12:29:05 -1496.261774 28.7025 BFGS: 320 12:29:06 -1496.826009 28.5790 BFGS: 321 12:29:06 -1497.392202 28.4615 BFGS: 322 12:29:07 -1497.959806 28.3345 BFGS: 323 12:29:07 -1498.528205 28.2029 BFGS: 324 12:29:08 -1499.094826 28.0534 BFGS: 325 12:29:09 -1499.659111 27.8683 BFGS: 326 12:29:10 -1500.220201 27.6447 BFGS: 327 12:29:12 -1500.774534 27.6764 BFGS: 328 12:29:13 -1501.323690 28.1435 BFGS: 329 12:29:14 -1501.870450 28.5780 BFGS: 330 12:29:15 -1502.414458 29.0027 BFGS: 331 12:29:16 -1502.959949 29.3872 BFGS: 332 12:29:17 -1503.506487 29.7748 BFGS: 333 12:29:18 -1504.054192 30.1225 BFGS: 334 12:29:19 -1504.604398 30.4749 BFGS: 335 12:29:20 -1505.155776 30.8016 BFGS: 336 12:29:21 -1505.707952 31.1238 BFGS: 337 12:29:23 -1506.259668 31.4219 BFGS: 338 12:29:23 -1506.809162 31.7150 BFGS: 339 12:29:24 -1507.354258 31.9866 BFGS: 340 12:29:24 -1507.892494 32.2515 BFGS: 341 12:29:25 -1508.422013 32.4929 BFGS: 342 12:29:26 -1508.941147 32.7230 BFGS: 343 12:29:28 -1509.457262 32.9142 BFGS: 344 12:29:28 -1509.973645 33.0864 BFGS: 345 12:29:29 -1510.490211 33.2437 BFGS: 346 12:29:30 -1511.007198 33.3969 BFGS: 347 12:29:30 -1511.523271 33.5414 BFGS: 348 12:29:31 -1512.040803 33.6802 BFGS: 349 12:29:32 -1512.560360 33.8020 BFGS: 350 12:29:33 -1513.081132 33.9250 BFGS: 351 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2024 12:57:47 -3195.540453 12.3644 BFGS: 2025 12:57:48 -3195.540458 12.3668 BFGS: 2026 12:57:49 -3195.540460 12.3650 BFGS: 2027 12:57:50 -3195.540461 12.3641 BFGS: 2028 12:57:51 -3195.540462 12.3635 BFGS: 2029 12:57:52 -3195.540463 12.3635 BFGS: 2030 12:57:53 -3195.540463 12.3636 BFGS: 2031 12:57:54 -3195.540463 12.3638 BFGS: 2032 12:57:55 -3195.540463 12.3642 BFGS: 2033 12:57:56 -3195.540463 12.3643 BFGS: 2034 12:57:57 -3195.540463 12.3649 BFGS: 2035 12:57:58 -3195.540464 12.3655 BFGS: 2036 12:58:00 -3195.540465 12.3667 BFGS: 2037 12:58:01 -3195.540469 12.3684 BFGS: 2038 12:58:03 -3195.540477 12.3713 BFGS: 2039 12:58:04 -3195.540500 12.3758 BFGS: 2040 12:58:05 -3195.540557 12.3828 BFGS: 2041 12:58:06 -3195.540703 12.3938 BFGS: 2042 12:58:07 -3195.541078 12.4110 BFGS: 2043 12:58:08 -3195.542042 12.4372 BFGS: 2044 12:58:09 -3195.544528 12.4773 BFGS: 2045 12:58:10 -3195.550939 12.5374 BFGS: 2046 12:58:12 -3195.567498 12.6234 BFGS: 2047 12:58:12 -3195.610275 12.7512 BFGS: 2048 12:58:13 -3195.719376 12.9153 BFGS: 2049 12:58:14 -3196.000710 13.0977 BFGS: 2050 12:58:15 -3196.703565 13.2369 BFGS: 2051 12:58:16 -3198.347157 13.4793 BFGS: 2052 12:58:17 -3200.605293 15.3496 BFGS: 2053 12:58:18 -3202.991781 15.8838 BFGS: 2054 12:58:19 -3205.353789 15.4026 BFGS: 2055 12:58:20 -3207.538144 14.0881 BFGS: 2056 12:58:21 -3209.322255 12.1516 BFGS: 2057 12:58:22 -3210.349993 9.9819 BFGS: 2058 12:58:24 -3210.467237 10.0839 BFGS: 2059 12:58:25 -3210.482377 10.1300 BFGS: 2060 12:58:26 -3210.500185 10.2157 BFGS: 2061 12:58:27 -3210.507478 10.1964 BFGS: 2062 12:58:28 -3210.517087 10.1263 BFGS: 2063 12:58:29 -3210.519379 10.1334 BFGS: 2064 12:58:30 -3210.524456 10.1616 BFGS: 2065 12:58:31 -3210.531154 10.2071 BFGS: 2066 12:58:32 -3210.541903 10.2663 BFGS: 2067 12:58:32 -3210.564735 10.3571 BFGS: 2068 12:58:33 -3210.610999 10.4695 BFGS: 2069 12:58:35 -3210.726900 10.6435 BFGS: 2070 12:58:36 -3211.011010 10.8653 BFGS: 2071 12:58:37 -3211.602962 11.1643 BFGS: 2072 12:58:38 -3212.477393 11.3709 BFGS: 2073 12:58:38 -3213.273178 11.5222 BFGS: 2074 12:58:39 -3214.225003 11.9093 BFGS: 2075 12:58:40 -3215.175132 11.8048 BFGS: 2076 12:58:40 -3216.226477 11.9713 BFGS: 2077 12:58:42 -3217.306675 11.7996 BFGS: 2078 12:58:44 -3218.469096 11.8460 BFGS: 2079 12:58:45 -3219.681764 11.7694 BFGS: 2080 12:58:46 -3220.975956 11.7894 BFGS: 2081 12:58:47 -3222.342759 11.9318 BFGS: 2082 12:58:48 -3223.805108 12.0791 BFGS: 2083 12:58:50 -3225.344628 12.4379 BFGS: 2084 12:58:51 -3226.948152 12.8060 BFGS: 2085 12:58:52 -3228.569592 13.2002 BFGS: 2086 12:58:53 -3230.201896 13.5225 BFGS: 2087 12:58:54 -3231.825268 13.7669 BFGS: 2088 12:58:55 -3233.426791 13.8725 BFGS: 2089 12:58:56 -3234.988991 13.8574 BFGS: 2090 12:58:57 -3236.506131 13.6977 BFGS: 2091 12:58:58 -3237.953139 13.4189 BFGS: 2092 12:58:59 -3239.346071 13.0097 BFGS: 2093 12:59:00 -3240.633950 12.5118 BFGS: 2094 12:59:01 -3241.874342 11.8795 BFGS: 2095 12:59:02 -3242.959467 11.6303 BFGS: 2096 12:59:02 -3244.016080 11.0625 BFGS: 2097 12:59:03 -3244.906131 11.5496 BFGS: 2098 12:59:05 -3245.718338 11.0259 BFGS: 2099 12:59:06 -3246.413213 10.7877 BFGS: 2100 12:59:06 -3246.994546 10.3476 BFGS: 2101 12:59:07 -3247.487627 9.3756 BFGS: 2102 12:59:09 -3247.888413 9.1103 BFGS: 2103 12:59:10 -3248.209468 7.8914 BFGS: 2104 12:59:11 -3248.500817 7.2248 BFGS: 2105 12:59:12 -3248.739618 6.0200 BFGS: 2106 12:59:13 -3248.983613 5.1001 BFGS: 2107 12:59:14 -3249.228603 4.5512 BFGS: 2108 12:59:15 -3249.483002 4.7443 BFGS: 2109 12:59:16 -3249.742036 5.1042 BFGS: 2110 12:59:17 -3250.002054 5.4795 BFGS: 2111 12:59:18 -3250.261101 5.8589 BFGS: 2112 12:59:19 -3250.517929 6.2561 BFGS: 2113 12:59:21 -3250.771907 6.6576 BFGS: 2114 12:59:22 -3251.022909 7.3088 BFGS: 2115 12:59:23 -3251.269410 8.7436 BFGS: 2116 12:59:24 -3251.515734 10.2403 BFGS: 2117 12:59:27 -3251.760872 11.8494 BFGS: 2118 12:59:28 -3252.010961 13.5210 BFGS: 2119 12:59:29 -3252.269796 15.3060 BFGS: 2120 12:59:30 -3252.544034 17.1680 BFGS: 2121 12:59:32 -3252.831543 19.1296 BFGS: 2122 12:59:33 -3253.130515 21.1043 BFGS: 2123 12:59:34 -3253.425108 23.1944 BFGS: 2124 12:59:35 -3253.683952 25.2186 BFGS: 2125 12:59:37 -3253.999773 27.0027 BFGS: 2126 12:59:38 -3254.828585 27.8695 BFGS: 2127 12:59:40 -3255.962370 29.5681 BFGS: 2128 12:59:42 -3256.785715 28.2294 BFGS: 2129 12:59:43 -3257.445996 28.1725 BFGS: 2130 12:59:44 -3257.902848 26.8042 BFGS: 2131 12:59:45 -3258.264085 24.5518 BFGS: 2132 12:59:46 -3258.611854 23.5806 BFGS: 2133 12:59:47 -3259.187333 23.3449 BFGS: 2134 12:59:47 -3260.032851 21.0985 BFGS: 2135 12:59:47 -3260.686799 20.2326 BFGS: 2136 12:59:48 -3261.361228 19.1940 BFGS: 2137 12:59:50 -3262.138666 17.8282 BFGS: 2138 12:59:52 -3262.882467 16.7414 BFGS: 2139 12:59:53 -3263.768416 14.4546 BFGS: 2140 12:59:54 -3264.554632 13.2564 BFGS: 2141 12:59:56 -3265.540202 13.5936 BFGS: 2142 12:59:58 -3266.230504 12.4167 BFGS: 2143 12:59:59 -3267.084237 9.8806 BFGS: 2144 13:00:00 -3267.816417 8.4463 BFGS: 2145 13:00:01 -3268.368005 9.7457 BFGS: 2146 13:00:03 -3268.858589 10.9645 BFGS: 2147 13:00:03 -3269.219339 9.3548 BFGS: 2148 13:00:04 -3269.547086 7.7108 BFGS: 2149 13:00:05 -3269.796837 6.7256 BFGS: 2150 13:00:06 -3269.932813 6.7082 BFGS: 2151 13:00:07 -3270.004662 7.1703 BFGS: 2152 13:00:08 -3270.036403 7.5494 BFGS: 2153 13:00:09 -3270.051197 7.5360 BFGS: 2154 13:00:10 -3270.059704 7.6071 BFGS: 2155 13:00:12 -3270.065063 7.6432 BFGS: 2156 13:00:13 -3270.068098 7.6686 BFGS: 2157 13:00:14 -3270.069649 7.6732 BFGS: 2158 13:00:15 -3270.070578 7.6698 BFGS: 2159 13:00:16 -3270.071039 7.6683 BFGS: 2160 13:00:17 -3270.071318 7.6687 BFGS: 2161 13:00:17 -3270.071447 7.6679 BFGS: 2162 13:00:18 -3270.071534 7.6722 BFGS: 2163 13:00:19 -3270.071568 7.6717 BFGS: 2164 13:00:20 -3270.071593 7.6739 BFGS: 2165 13:00:20 -3270.071602 7.6728 BFGS: 2166 13:00:21 -3270.071608 7.6717 BFGS: 2167 13:00:22 -3270.071610 7.6709 BFGS: 2168 13:00:23 -3270.071612 7.6694 BFGS: 2169 13:00:24 -3270.071612 7.6691 BFGS: 2170 13:00:25 -3270.071613 7.6690 BFGS: 2171 13:00:26 -3270.071613 7.6692 BFGS: 2172 13:00:26 -3270.071613 7.6695 BFGS: 2173 13:00:27 -3270.071613 7.6695 BFGS: 2174 13:00:28 -3270.071613 7.6696 BFGS: 2175 13:00:28 -3270.071613 7.6696 BFGS: 2176 13:00:29 -3270.071613 7.6696 BFGS: 2177 13:00:30 -3270.071613 7.6696 BFGS: 2178 13:00:31 -3270.071613 7.6696 BFGS: 2179 13:00:33 -3270.071614 7.6695 BFGS: 2180 13:00:34 -3270.071614 7.6695 BFGS: 2181 13:00:36 -3270.071617 7.6693 BFGS: 2182 13:00:38 -3270.071622 7.6691 BFGS: 2183 13:00:40 -3270.071637 7.6688 BFGS: 2184 13:00:41 -3270.071676 7.6684 BFGS: 2185 13:00:42 -3270.071778 7.6677 BFGS: 2186 13:00:43 -3270.072045 7.6666 BFGS: 2187 13:00:45 -3270.072744 7.6645 BFGS: 2188 13:00:46 -3270.074573 7.6621 BFGS: 2189 13:00:47 -3270.079120 7.6551 BFGS: 2190 13:00:48 -3270.091816 7.6401 BFGS: 2191 13:00:49 -3270.124003 7.6105 BFGS: 2192 13:00:49 -3270.206853 7.5342 BFGS: 2193 13:00:51 -3270.415962 7.4555 BFGS: 2194 13:00:52 -3270.905383 8.2782 BFGS: 2195 13:00:53 -3271.894660 8.5109 BFGS: 2196 13:00:54 -3273.067544 7.4704 BFGS: 2197 13:00:55 -3274.204082 6.5269 BFGS: 2198 13:00:56 -3275.008783 3.8926 BFGS: 2199 13:00:57 -3275.204404 3.9752 BFGS: 2200 13:00:59 -3275.212751 4.0406 BFGS: 2201 13:01:00 -3275.213858 4.0785 BFGS: 2202 13:01:01 -3275.213997 4.0805 BFGS: 2203 13:01:02 -3275.214797 4.0872 BFGS: 2204 13:01:03 -3275.217372 4.0966 BFGS: 2205 13:01:04 -3275.223433 4.1069 BFGS: 2206 13:01:05 -3275.237857 4.1131 BFGS: 2207 13:01:06 -3275.274896 4.0880 BFGS: 2208 13:01:07 -3275.361795 4.0010 BFGS: 2209 13:01:08 -3275.548207 3.7482 BFGS: 2210 13:01:08 -3275.812042 3.7274 BFGS: 2211 13:01:09 -3276.063613 3.1673 BFGS: 2212 13:01:10 -3276.252665 2.9878 BFGS: 2213 13:01:11 -3276.278600 2.8912 BFGS: 2214 13:01:12 -3276.281371 2.8436 BFGS: 2215 13:01:13 -3276.281677 2.8318 BFGS: 2216 13:01:14 -3276.281782 2.8282 BFGS: 2217 13:01:15 -3276.281834 2.8260 BFGS: 2218 13:01:15 -3276.281858 2.8251 BFGS: 2219 13:01:17 -3276.281868 2.8244 BFGS: 2220 13:01:18 -3276.281872 2.8238 BFGS: 2221 13:01:19 -3276.281873 2.8235 BFGS: 2222 13:01:20 -3276.281875 2.8229 BFGS: 2223 13:01:21 -3276.281875 2.8228 BFGS: 2224 13:01:22 -3276.281877 2.8221 BFGS: 2225 13:01:23 -3276.281881 2.8214 BFGS: 2226 13:01:24 -3276.281893 2.8201 BFGS: 2227 13:01:25 -3276.281921 2.8182 BFGS: 2228 13:01:25 -3276.281996 2.8149 BFGS: 2229 13:01:26 -3276.282191 2.8095 BFGS: 2230 13:01:27 -3276.282702 2.8000 BFGS: 2231 13:01:27 -3276.284037 2.7831 BFGS: 2232 13:01:27 -3276.287519 2.7513 BFGS: 2233 13:01:28 -3276.296546 2.6887 BFGS: 2234 13:01:30 -3276.319579 3.1588 BFGS: 2235 13:01:31 -3276.375974 4.0868 BFGS: 2236 13:01:32 -3276.500546 5.0580 BFGS: 2237 13:01:33 -3276.672254 5.2554 BFGS: 2238 13:01:34 -3276.855433 4.4376 BFGS: 2239 13:01:35 -3277.019745 2.3279 BFGS: 2240 13:01:35 -3277.063432 0.4804 BFGS: 2241 13:01:36 -3277.067804 0.0698 BFGS: 2242 13:01:38 -3277.068234 0.0253 BFGS: 2243 13:01:39 -3277.068242 0.0067 BFGS: 2244 13:01:40 -3277.068242 0.0012 BFGS: 2245 13:01:41 -3277.068242 0.0003 BFGS: 2246 13:01:42 -3277.068242 0.0001 BFGS: 2247 13:01:43 -3277.068242 0.0000 BFGS: 2248 13:01:43 -3277.068242 0.0000 BFGS: 2249 13:01:45 -3277.068242 0.0000 BFGS: 2250 13:01:46 -3277.068242 0.0000 BFGS: 2251 13:01:47 -3277.068242 0.0000 BFGS: 2252 13:01:48 -3277.068242 0.0000 BFGS: 2253 13:01:49 -3277.068242 0.0000 BFGS: 2254 13:01:50 -3277.068242 0.0000 BFGS: 2255 13:01:51 -3277.068242 0.0000 BFGS: 2256 13:01:52 -3277.068242 0.0000 Minimization converged after 2256 steps. Maximum force component: 9.759022555778235e-09 eV/Angstrom Maximum stress component: 1.0125749485181139e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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 = [[0.18558654 0.8858048 0.10362329] [0.81441346 0.3858048 0.39637671] [0.81441346 0.1141952 0.89637671] [0.18558654 0.6141952 0.60362329] [0.05641359 0.05679397 0.76008174] [0.94358641 0.55679397 0.73991826] [0.94358641 0.94320603 0.23991826] [0.05641359 0.44320603 0.26008174] [0.02699984 0.90470904 0.71253459] [0.97300016 0.40470904 0.78746541] [0.97300016 0.09529096 0.28746541] [0.02699984 0.59529096 0.21253459] [0.2676024 0.64238643 0.33717018] [0.7323976 0.14238643 0.16282982] [0.7323976 0.35761357 0.66282982] [0.2676024 0.85761357 0.83717018] [0.47756197 0.85339098 0.50126485] [0.52243803 0.35339098 0.99873515] [0.52243803 0.14660902 0.49873515] [0.47756197 0.64660902 0.00126485] [0.14593668 0.12430745 0.84244682] [0.85406332 0.62430745 0.65755318] [0.85406332 0.87569255 0.15755318] [0.14593668 0.37569255 0.34244682] [0.27740244 0.9901734 0.7146449 ] [0.72259756 0.4901734 0.7853551 ] [0.72259756 0.0098266 0.2853551 ] [0.27740244 0.5098266 0.2146449 ] [0.18492331 0.08870634 0.35106185] [0.81507669 0.58870634 0.14893815] [0.81507669 0.91129366 0.64893815] [0.18492331 0.41129366 0.85106185] [0.2834817 0.04634624 0.4982032 ] [0.7165183 0.54634624 0.0017968 ] [0.7165183 0.95365376 0.5017968 ] [0.2834817 0.45365376 0.9982032 ] [0.88895703 0.04589353 0.49152035] [0.11104297 0.54589353 0.00847965] [0.11104297 0.95410647 0.50847965] [0.88895703 0.45410647 0.99152035] [0.2470231 0.26109368 0.21113538] [0.7529769 0.76109368 0.28886462] [0.7529769 0.73890632 0.78886462] [0.2470231 0.23890632 0.71113538] [0.38179249 0.02140169 0.17481623] [0.61820751 0.52140169 0.32518377] [0.61820751 0.97859831 0.82518377] [0.38179249 0.47859831 0.67481623] [0.37276131 0.82190926 0.67205085] [0.62723869 0.32190926 0.82794915] [0.62723869 0.17809074 0.32794915] [0.37276131 0.67809074 0.17205085] [0.43996274 0.14708382 0.74955035] [0.56003726 0.64708382 0.75044965] [0.56003726 0.85291618 0.25044965] [0.43996274 0.35291618 0.24955035] [0.03553622 0.19369109 0.05065801] [0.96446378 0.69369109 0.44934199] [0.96446378 0.80630891 0.94934199] [0.03553622 0.30630891 0.55065801]] cellpar = Cell([[5.514474839403654, -5.657278178842414e-17, 4.2811646303216255], [-5.46589624960828e-19, 3.8773457980296495, 2.9016663358569503e-17], [-2.4151828124693346, 1.9415679839020373e-17, 0.8834806243216325]]) forces = [[ 5.50690959e-09 3.45579256e-09 -4.61437395e-09] [-5.50690959e-09 3.45579256e-09 4.61437395e-09] [-5.50690959e-09 -3.45579256e-09 4.61437395e-09] [ 5.50690959e-09 -3.45579256e-09 -4.61437395e-09] [ 2.56972546e-09 -5.60093207e-09 -2.11919389e-10] [-2.56972546e-09 -5.60093207e-09 2.11919389e-10] [-2.56972546e-09 5.60093207e-09 2.11919389e-10] [ 2.56972546e-09 5.60093207e-09 -2.11919389e-10] [-3.07368149e-10 2.40746801e-09 3.61161575e-09] [ 3.07368149e-10 2.40746801e-09 -3.61161575e-09] [ 3.07368149e-10 -2.40746801e-09 -3.61161575e-09] [-3.07368149e-10 -2.40746801e-09 3.61161575e-09] [-4.74174166e-09 2.73902573e-09 -2.41340332e-10] [ 4.74174166e-09 2.73902573e-09 2.41340332e-10] [ 4.74174166e-09 -2.73902573e-09 2.41340332e-10] [-4.74174166e-09 -2.73902573e-09 -2.41340332e-10] [ 3.71449984e-09 1.07269531e-09 -3.57235818e-09] [-3.71449984e-09 1.07269531e-09 3.57235818e-09] [-3.71449984e-09 -1.07269531e-09 3.57235818e-09] [ 3.71449984e-09 -1.07269531e-09 -3.57235818e-09] [-2.39523880e-09 -5.56705241e-09 -1.13635070e-09] [ 2.39523880e-09 -5.56705241e-09 1.13635070e-09] [ 2.39523880e-09 5.56705241e-09 1.13635070e-09] [-2.39523880e-09 5.56705241e-09 -1.13635070e-09] [-1.25433747e-09 2.26221260e-09 1.03790852e-09] [ 1.25433747e-09 2.26221260e-09 -1.03790852e-09] [ 1.25433747e-09 -2.26221260e-09 -1.03790852e-09] [-1.25433747e-09 -2.26221260e-09 1.03790852e-09] [-2.00913040e-09 1.03724037e-09 1.38352522e-09] [ 2.00913040e-09 1.03724037e-09 -1.38352522e-09] [ 2.00913040e-09 -1.03724037e-09 -1.38352522e-09] [-2.00913040e-09 -1.03724037e-09 1.38352522e-09] [ 1.81039597e-09 -3.70612344e-10 -1.52216773e-10] [-1.81039597e-09 -3.70612344e-10 1.52216773e-10] [-1.81039597e-09 3.70612344e-10 1.52216773e-10] [ 1.81039597e-09 3.70612344e-10 -1.52216773e-10] [ 8.59506216e-09 -9.09533438e-09 -3.76564875e-09] [-8.59506216e-09 -9.09533438e-09 3.76564875e-09] [-8.59506216e-09 9.09533438e-09 3.76564875e-09] [ 8.59506216e-09 9.09533438e-09 -3.76564875e-09] [ 2.13372082e-09 -7.39433685e-09 -6.36828382e-09] [-2.13372082e-09 -7.39433685e-09 6.36828382e-09] [-2.13372082e-09 7.39433685e-09 6.36828382e-09] [ 2.13372082e-09 7.39433685e-09 -6.36828382e-09] [ 2.62899847e-10 9.88721225e-10 -1.79583228e-09] [-2.62899847e-10 9.88721225e-10 1.79583228e-09] [-2.62899847e-10 -9.88721225e-10 1.79583228e-09] [ 2.62899847e-10 -9.88721225e-10 -1.79583228e-09] [ 3.04801532e-09 -9.75902256e-09 3.06494751e-11] [-3.04801532e-09 -9.75902256e-09 -3.06494751e-11] [-3.04801532e-09 9.75902256e-09 -3.06494751e-11] [ 3.04801532e-09 9.75902256e-09 3.06494751e-11] [ 1.68118805e-09 7.43022069e-09 4.02019407e-09] [-1.68118805e-09 7.43022069e-09 -4.02019407e-09] [-1.68118805e-09 -7.43022069e-09 -4.02019407e-09] [ 1.68118805e-09 -7.43022069e-09 4.02019407e-09] [ 3.06046908e-10 -1.50020877e-09 5.63703860e-09] [-3.06046908e-10 -1.50020877e-09 -5.63703860e-09] [-3.06046908e-10 1.50020877e-09 -5.63703860e-09] [ 3.06046908e-10 1.50020877e-09 5.63703860e-09]] stress = [2.92697796e-10 5.02483941e-11 1.01257495e-09 1.16011280e-28 1.44383966e-10 5.30407417e-29] energy per atom = -54.61780404048695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0