element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 08:45:17 46.402082 15.311082 BFGS: 1 08:45:17 -313.937487 17.234047 BFGS: 2 08:45:18 -586.827784 8.474541 BFGS: 3 08:45:18 -717.554378 6.324028 BFGS: 4 08:45:19 -797.709866 10.334876 BFGS: 5 08:45:19 -545.659476 10.315420 BFGS: 6 08:45:20 -662.094013 8.212678 BFGS: 7 08:45:20 -640.751397 13.035421 BFGS: 8 08:45:21 -744.375071 10.935668 BFGS: 9 08:45:21 -750.099881 11.224491 BFGS: 10 08:45:22 -817.896079 16.080651 BFGS: 11 08:45:22 -852.628180 16.398880 BFGS: 12 08:45:22 -786.969199 10.567436 BFGS: 13 08:45:23 -853.592541 9.516458 BFGS: 14 08:45:23 -809.778759 11.710633 BFGS: 15 08:45:24 -743.490244 15.724541 BFGS: 16 08:45:25 -831.401154 7.824503 BFGS: 17 08:45:26 -704.272709 11.170186 BFGS: 18 08:45:27 -751.963243 15.216170 BFGS: 19 08:45:28 -716.504231 12.590776 BFGS: 20 08:45:29 -785.742732 7.336821 BFGS: 21 08:45:29 -795.426331 12.547087 BFGS: 22 08:45:30 -817.031803 30.576859 BFGS: 23 08:45:31 -841.234208 41.597457 BFGS: 24 08:45:32 -861.042644 42.794768 BFGS: 25 08:45:33 -822.100678 35.577484 BFGS: 26 08:45:34 -833.940862 29.753233 BFGS: 27 08:45:35 -890.040362 46.002712 BFGS: 28 08:45:37 -839.625935 41.089451 BFGS: 29 08:45:39 -889.932141 23.902009 BFGS: 30 08:45:40 -837.223158 16.684886 BFGS: 31 08:45:41 -844.979663 14.219395 BFGS: 32 08:45:42 -858.065191 18.020506 BFGS: 33 08:45:43 -883.724820 18.384745 BFGS: 34 08:45:43 -876.661862 17.664234 BFGS: 35 08:45:45 -863.674713 18.657271 BFGS: 36 08:45:45 -883.621437 15.123828 BFGS: 37 08:45:46 -870.895244 13.992634 BFGS: 38 08:45:46 -887.531899 13.317508 BFGS: 39 08:45:47 -946.836991 7.730032 BFGS: 40 08:45:48 -903.767760 12.505873 BFGS: 41 08:45:50 -913.742376 14.492882 BFGS: 42 08:45:55 -818.080808 17.768562 BFGS: 43 08:45:57 -823.209525 21.689603 BFGS: 44 08:45:58 -828.344946 24.500410 BFGS: 45 08:45:58 -781.250725 26.553800 BFGS: 46 08:45:59 -787.708477 26.531744 BFGS: 47 08:46:00 -723.639720 26.433849 BFGS: 48 08:46:00 -781.779891 26.223613 BFGS: 49 08:46:01 -786.637903 26.211904 BFGS: 50 08:46:02 -791.205258 25.975640 BFGS: 51 08:46:02 -795.518782 25.692275 BFGS: 52 08:46:04 -799.597982 25.454553 BFGS: 53 08:46:06 -803.445833 25.300914 BFGS: 54 08:46:06 -807.060779 25.239735 BFGS: 55 08:46:07 -724.335531 67.760238 BFGS: 56 08:46:07 -727.869551 66.692675 BFGS: 57 08:46:08 -731.096777 65.779853 BFGS: 58 08:46:08 -734.071874 64.982189 BFGS: 59 08:46:09 -797.644438 64.269582 BFGS: 60 08:46:10 -800.953544 63.378619 BFGS: 61 08:46:10 -803.874949 62.601672 BFGS: 62 08:46:11 -806.551412 61.874151 BFGS: 63 08:46:11 -809.066690 61.169696 BFGS: 64 08:46:12 -811.473213 60.479055 BFGS: 65 08:46:12 -738.719048 59.800191 BFGS: 66 08:46:13 -740.904983 58.990980 BFGS: 67 08:46:13 -757.250077 58.200792 BFGS: 68 08:46:14 -759.212162 57.530223 BFGS: 69 08:46:15 -761.122414 56.901604 BFGS: 70 08:46:16 -762.993016 56.301849 BFGS: 71 08:46:17 -764.983094 55.661262 BFGS: 72 08:46:19 -767.597070 54.731995 BFGS: 73 08:46:20 -770.315088 53.811932 BFGS: 74 08:46:21 -773.837494 52.618197 BFGS: 75 08:46:22 -766.864454 51.173606 BFGS: 76 08:46:23 -770.432227 49.981256 BFGS: 77 08:46:24 -770.119915 52.707974 BFGS: 78 08:46:25 -776.260967 51.343415 BFGS: 79 08:46:26 -780.163557 50.355062 BFGS: 80 08:46:27 -787.821799 47.978696 BFGS: 81 08:46:27 -792.403065 46.817221 BFGS: 82 08:46:28 -795.790550 46.154508 BFGS: 83 08:46:28 -798.866514 45.680664 BFGS: 84 08:46:29 -801.911548 45.314204 BFGS: 85 08:46:29 -804.960891 45.026923 BFGS: 86 08:46:30 -884.757734 19.452621 BFGS: 87 08:46:30 -888.050008 21.806050 BFGS: 88 08:46:31 -891.540286 24.226713 BFGS: 89 08:46:31 -871.714453 26.607931 BFGS: 90 08:46:32 -874.769681 28.653277 BFGS: 91 08:46:32 -877.800315 30.593568 BFGS: 92 08:46:33 -880.784772 32.431824 BFGS: 93 08:46:33 -883.739907 34.184908 BFGS: 94 08:46:34 -886.710313 35.878953 BFGS: 95 08:46:34 -889.743354 37.536498 BFGS: 96 08:46:35 -892.894350 39.178833 BFGS: 97 08:46:35 -896.238483 40.830354 BFGS: 98 08:46:36 -899.895361 42.526122 BFGS: 99 08:46:36 -904.100011 44.331283 BFGS: 100 08:46:37 -870.315291 42.238555 BFGS: 101 08:46:37 -955.405421 45.385258 BFGS: 102 08:46:37 -959.261139 46.541667 BFGS: 103 08:46:38 -1014.284071 47.830257 BFGS: 104 08:46:38 -944.681121 50.293995 BFGS: 105 08:46:38 -957.402779 51.705613 BFGS: 106 08:46:39 -878.954430 38.183044 BFGS: 107 08:46:39 -892.142587 34.743456 BFGS: 108 08:46:40 -930.728431 39.156052 BFGS: 109 08:46:40 -946.029375 43.913927 BFGS: 110 08:46:41 -953.632043 51.475414 BFGS: 111 08:46:41 -976.742848 53.665294 BFGS: 112 08:46:42 -1017.607810 55.881819 BFGS: 113 08:46:42 -960.084512 55.170138 BFGS: 114 08:46:43 -976.668913 53.513154 BFGS: 115 08:46:43 -996.068213 50.303199 BFGS: 116 08:46:44 -1088.361933 46.173166 BFGS: 117 08:46:45 -1109.128647 46.055621 BFGS: 118 08:46:45 -1129.904471 45.682995 BFGS: 119 08:46:46 -1150.271252 44.986995 BFGS: 120 08:46:46 -1169.655407 43.931449 BFGS: 121 08:46:46 -1136.952787 35.890693 BFGS: 122 08:46:47 -1152.007570 35.150291 BFGS: 123 08:46:48 -1176.343376 33.509418 BFGS: 124 08:46:48 -1257.313919 30.684424 BFGS: 125 08:46:49 -1193.833945 35.763438 BFGS: 126 08:46:49 -1246.320138 34.011234 BFGS: 127 08:46:49 -1261.375209 32.025756 BFGS: 128 08:46:50 -1270.913385 30.403693 BFGS: 129 08:46:50 -1368.829387 27.186718 BFGS: 130 08:46:51 -1375.947631 25.655521 BFGS: 131 08:46:51 -1381.818022 24.239372 BFGS: 132 08:46:51 -1387.018051 23.168299 BFGS: 133 08:46:52 -1391.810872 22.333952 BFGS: 134 08:46:52 -1396.319867 21.531792 BFGS: 135 08:46:53 -1400.606972 20.743725 BFGS: 136 08:46:53 -1404.706301 19.955882 BFGS: 137 08:46:54 -1408.638817 19.158070 BFGS: 138 08:46:54 -1412.418875 18.343196 BFGS: 139 08:46:54 -1416.057195 17.506762 BFGS: 140 08:46:55 -1419.562246 16.646432 BFGS: 141 08:46:55 -1422.940934 15.761692 BFGS: 142 08:46:56 -1447.250854 14.853599 BFGS: 143 08:46:56 -1450.401294 13.948760 BFGS: 144 08:46:57 -1330.915085 25.048170 BFGS: 145 08:46:57 -1311.429431 26.510706 BFGS: 146 08:46:58 -1314.316564 25.899774 BFGS: 147 08:46:59 -1317.192209 25.242919 BFGS: 148 08:46:59 -1320.030582 24.547585 BFGS: 149 08:47:00 -1272.748898 23.821438 BFGS: 150 08:47:01 -1275.778497 22.600694 BFGS: 151 08:47:01 -1244.977302 30.515138 BFGS: 152 08:47:02 -1247.958602 29.261236 BFGS: 153 08:47:03 -1250.743906 27.984624 BFGS: 154 08:47:04 -1253.307051 26.734863 BFGS: 155 08:47:04 -1255.646867 25.545129 BFGS: 156 08:47:05 -1306.962788 16.203803 BFGS: 157 08:47:06 -1308.770447 15.248116 BFGS: 158 08:47:07 -1310.416236 14.401831 BFGS: 159 08:47:09 -1311.900714 13.701142 BFGS: 160 08:47:11 -1313.239442 13.151954 BFGS: 161 08:47:15 -1314.455286 12.738381 BFGS: 162 08:47:16 -1320.948701 12.952543 BFGS: 163 08:47:17 -1322.010685 12.557838 BFGS: 164 08:47:18 -1323.015702 12.171722 BFGS: 165 08:47:19 -1323.978156 11.915636 BFGS: 166 08:47:19 -1324.908320 11.803576 BFGS: 167 08:47:20 -1325.813149 11.698335 BFGS: 168 08:47:20 -1326.697274 11.592759 BFGS: 169 08:47:21 -1327.563848 11.482481 BFGS: 170 08:47:21 -1328.415115 11.365017 BFGS: 171 08:47:22 -1329.252766 11.239122 BFGS: 172 08:47:22 -1330.078143 11.104349 BFGS: 173 08:47:22 -1330.892354 10.960744 BFGS: 174 08:47:23 -1331.696340 10.808642 BFGS: 175 08:47:23 -1332.490913 10.648531 BFGS: 176 08:47:24 -1333.276785 10.480966 BFGS: 177 08:47:24 -1334.054593 10.306513 BFGS: 178 08:47:25 -1334.824916 10.125716 BFGS: 179 08:47:25 -1335.588297 9.939088 BFGS: 180 08:47:25 -1336.345268 9.747101 BFGS: 181 08:47:26 -1337.096382 9.550196 BFGS: 182 08:47:26 -1337.842251 9.348796 BFGS: 183 08:47:27 -1338.583592 9.143325 BFGS: 184 08:47:27 -1339.321282 8.934243 BFGS: 185 08:47:27 -1340.056414 8.722073 BFGS: 186 08:47:28 -1364.625358 11.288177 BFGS: 187 08:47:28 -1365.460236 11.017543 BFGS: 188 08:47:29 -1366.303571 10.761013 BFGS: 189 08:47:29 -1367.155757 10.519639 BFGS: 190 08:47:30 -1368.017192 10.294241 BFGS: 191 08:47:30 -1368.888200 10.085398 BFGS: 192 08:47:31 -1369.768939 9.893425 BFGS: 193 08:47:31 -1370.659327 9.718353 BFGS: 194 08:47:32 -1371.558972 9.559909 BFGS: 195 08:47:32 -1372.467132 9.417519 BFGS: 196 08:47:33 -1373.382706 9.290319 BFGS: 197 08:47:33 -1374.304250 9.177190 BFGS: 198 08:47:34 -1425.408320 16.445471 BFGS: 199 08:47:35 -1426.210602 15.916210 BFGS: 200 08:47:35 -1427.013449 15.385458 BFGS: 201 08:47:36 -1427.815009 14.855249 BFGS: 202 08:47:36 -1412.092831 8.780770 BFGS: 203 08:47:36 -1379.056666 8.686534 BFGS: 204 08:47:37 -1384.567991 8.488395 BFGS: 205 08:47:37 -1428.647748 16.646167 BFGS: 206 08:47:38 -1388.561337 8.430622 BFGS: 207 08:47:38 -1389.714432 8.454680 BFGS: 208 08:47:39 -1489.098342 11.264738 BFGS: 209 08:47:39 -1464.970585 19.178962 BFGS: 210 08:47:40 -1465.987839 19.225209 BFGS: 211 08:47:40 -1466.973173 19.261135 BFGS: 212 08:47:40 -1467.925780 19.287664 BFGS: 213 08:47:41 -1482.214394 19.305179 BFGS: 214 08:47:41 -1483.113284 19.308524 BFGS: 215 08:47:42 -1483.995147 19.304176 BFGS: 216 08:47:42 -1484.860932 19.290839 BFGS: 217 08:47:43 -1485.656789 19.268346 BFGS: 218 08:47:43 -1486.371386 19.237116 BFGS: 219 08:47:44 -1487.018477 19.197273 BFGS: 220 08:47:44 -1487.608708 19.149181 BFGS: 221 08:47:45 -1488.150866 19.093417 BFGS: 222 08:47:45 -1488.652428 19.030711 BFGS: 223 08:47:45 -1489.119782 18.961873 BFGS: 224 08:47:46 -1504.915785 18.887739 BFGS: 225 08:47:46 -1505.380987 18.839993 BFGS: 226 08:47:47 -1505.809903 18.790264 BFGS: 227 08:47:47 -1506.209144 18.739529 BFGS: 228 08:47:47 -1506.583976 18.688518 BFGS: 229 08:47:48 -1506.938523 18.637791 BFGS: 230 08:47:48 -1543.084482 18.587788 BFGS: 231 08:47:49 -1543.452397 18.524151 BFGS: 232 08:47:49 -1572.837042 18.459047 BFGS: 233 08:47:50 -1573.201970 18.359471 BFGS: 234 08:47:52 -1573.638554 18.260313 BFGS: 235 08:47:52 -1574.108699 18.157791 BFGS: 236 08:47:53 -1574.607136 18.054133 BFGS: 237 08:47:53 -1575.129695 17.951573 BFGS: 238 08:47:54 -1575.672920 17.852545 BFGS: 239 08:47:55 -1551.399733 17.760001 BFGS: 240 08:47:56 -1552.127485 17.610081 BFGS: 241 08:47:57 -1552.963259 17.493312 BFGS: 242 08:47:58 -1507.363008 17.426751 BFGS: 243 08:48:00 -1508.205320 17.469572 BFGS: 244 08:48:00 -1509.037713 17.561521 BFGS: 245 08:48:01 -1509.835060 17.684191 BFGS: 246 08:48:01 -1510.609327 17.823902 BFGS: 247 08:48:01 -1511.373651 17.972056 BFGS: 248 08:48:02 -1389.513743 47.159906 BFGS: 249 08:48:02 -1250.982680 46.855404 BFGS: 250 08:48:03 -1252.130768 46.567044 BFGS: 251 08:48:04 -1335.143434 31.239189 BFGS: 252 08:48:04 -1294.830214 33.274953 BFGS: 253 08:48:05 -1298.707292 30.506462 BFGS: 254 08:48:05 -1408.424389 29.992790 BFGS: 255 08:48:06 -1409.457481 29.617137 BFGS: 256 08:48:06 -1410.689652 29.192430 BFGS: 257 08:48:07 -1418.645264 28.714559 BFGS: 258 08:48:07 -1420.054280 28.131528 BFGS: 259 08:48:07 -1378.358068 27.700283 BFGS: 260 08:48:08 -1379.073975 26.960078 BFGS: 261 08:48:08 -1380.308288 25.991843 BFGS: 262 08:48:09 -1383.096469 23.900419 BFGS: 263 08:48:09 -1386.343170 21.576151 BFGS: 264 08:48:09 -1387.636035 20.983623 BFGS: 265 08:48:10 -1502.046736 13.490770 BFGS: 266 08:48:10 -1544.710762 13.666144 BFGS: 267 08:48:11 -1545.435803 13.795726 BFGS: 268 08:48:11 -1546.161244 13.906335 BFGS: 269 08:48:12 -1546.872846 13.990833 BFGS: 270 08:48:12 -1547.583847 14.039919 BFGS: 271 08:48:13 -1548.306638 14.040361 BFGS: 272 08:48:13 -1549.047856 13.972137 BFGS: 273 08:48:14 -1543.301620 13.802205 BFGS: 274 08:48:15 -1544.047996 13.463407 BFGS: 275 08:48:16 -1504.662126 10.230879 BFGS: 276 08:48:16 -1545.450489 11.710006 BFGS: 277 08:48:17 -1475.222467 21.848979 BFGS: 278 08:48:18 -1501.197511 11.628766 BFGS: 279 08:48:18 -1501.646376 11.892924 BFGS: 280 08:48:19 -1502.070766 12.180551 BFGS: 281 08:48:19 -1502.491073 12.487331 BFGS: 282 08:48:20 -1502.911260 12.811930 BFGS: 283 08:48:20 -1503.330124 13.154570 BFGS: 284 08:48:21 -1503.744894 13.516626 BFGS: 285 08:48:21 -1504.152916 13.900755 BFGS: 286 08:48:22 -1504.552985 14.311490 BFGS: 287 08:48:22 -1504.947247 14.756514 BFGS: 288 08:48:22 -1505.344779 15.249372 BFGS: 289 08:48:22 -1505.768795 15.815475 BFGS: 290 08:48:23 -1506.253855 16.476753 BFGS: 291 08:48:23 -1384.546533 31.068166 BFGS: 292 08:48:24 -1385.144592 31.077835 BFGS: 293 08:48:26 -1507.835881 18.948077 BFGS: 294 08:48:27 -1548.746964 19.013213 BFGS: 295 08:48:28 -1549.211401 18.641261 BFGS: 296 08:48:29 -1549.689161 18.206936 BFGS: 297 08:48:30 -1524.037396 28.792729 BFGS: 298 08:48:31 -1524.559128 27.856626 BFGS: 299 08:48:32 -1482.530645 26.752927 BFGS: 300 08:48:33 -1482.957830 27.432801 BFGS: 301 08:48:33 -1524.540213 28.265324 BFGS: 302 08:48:34 -1483.233476 27.857967 BFGS: 303 08:48:34 -1483.327178 27.967168 BFGS: 304 08:48:35 -1550.760560 17.217315 BFGS: 305 08:48:36 -1524.848209 28.242131 BFGS: 306 08:48:37 -1483.850466 28.015489 BFGS: 307 08:48:38 -1484.002367 27.929312 BFGS: 308 08:48:39 -1484.144085 27.829245 BFGS: 309 08:48:40 -1484.280828 27.715947 BFGS: 310 08:48:41 -1484.416609 27.589991 BFGS: 311 08:48:43 -1484.554715 27.451932 BFGS: 312 08:48:44 -1484.697878 27.302265 BFGS: 313 08:48:45 -1484.848289 27.141380 BFGS: 314 08:48:46 -1485.007577 26.969576 BFGS: 315 08:48:47 -1485.176824 26.787090 BFGS: 316 08:48:48 -1485.356614 26.594125 BFGS: 317 08:48:49 -1485.547115 26.390873 BFGS: 318 08:48:50 -1485.748158 26.177539 BFGS: 319 08:48:52 -1485.959317 25.954353 BFGS: 320 08:48:53 -1486.179954 25.721591 BFGS: 321 08:48:54 -1526.049551 25.479589 BFGS: 322 08:48:55 -1486.662512 25.252500 BFGS: 323 08:48:56 -1526.920473 24.537997 BFGS: 324 08:48:59 -1527.521936 23.766559 BFGS: 325 08:49:01 -1565.091264 22.949307 BFGS: 326 08:49:03 -1594.916920 22.126406 BFGS: 327 08:49:06 -1595.219301 21.644502 BFGS: 328 08:49:08 -1595.457127 21.313322 BFGS: 329 08:49:10 -1471.468219 30.879210 BFGS: 330 08:49:11 -1471.716966 31.047668 BFGS: 331 08:49:11 -1471.963688 31.139790 BFGS: 332 08:49:12 -1472.206542 31.180396 BFGS: 333 08:49:12 -1472.443425 31.186365 BFGS: 334 08:49:14 -1472.673385 31.169531 BFGS: 335 08:49:15 -1472.896707 31.138112 BFGS: 336 08:49:16 -1482.982664 31.383936 BFGS: 337 08:49:17 -1483.212122 31.315296 BFGS: 338 08:49:17 -1483.447738 31.238547 BFGS: 339 08:49:19 -1376.167823 31.158371 BFGS: 340 08:49:19 -1500.371501 19.192575 BFGS: 341 08:49:23 -1501.159064 19.006854 BFGS: 342 08:49:25 -1501.819571 18.802438 BFGS: 343 08:49:26 -1502.410283 18.584729 BFGS: 344 08:49:27 -1502.954379 18.356446 BFGS: 345 08:49:27 -1503.463919 18.119362 BFGS: 346 08:49:28 -1503.946223 17.874797 BFGS: 347 08:49:29 -1504.406146 17.623795 BFGS: 348 08:49:29 -1504.847075 17.367205 BFGS: 349 08:49:30 -1505.271451 17.105736 BFGS: 350 08:49:31 -1505.681077 16.839994 BFGS: 351 08:49:32 -1517.132327 16.570513 BFGS: 352 08:49:33 -1517.724013 16.200127 BFGS: 353 08:49:34 -1518.350030 15.811137 BFGS: 354 08:49:34 -1519.002939 15.408005 BFGS: 355 08:49:35 -1519.675881 14.994479 BFGS: 356 08:49:35 -1520.361856 14.573588 BFGS: 357 08:49:36 -1521.053025 14.147507 BFGS: 358 08:49:36 -1624.017489 13.717298 BFGS: 359 08:49:37 -1522.361627 13.343932 BFGS: 360 08:49:37 -1522.927215 12.972006 BFGS: 361 08:49:37 -1523.438574 12.595636 BFGS: 362 08:49:38 -1523.904892 12.210290 BFGS: 363 08:49:38 -1467.760972 14.855863 BFGS: 364 08:49:39 -1468.380058 15.155479 BFGS: 365 08:49:40 -1468.816062 15.300190 BFGS: 366 08:49:40 -1469.172357 15.350883 BFGS: 367 08:49:41 -1469.489998 15.342372 BFGS: 368 08:49:41 -1469.786687 15.294250 BFGS: 369 08:49:42 -1470.070853 15.218044 BFGS: 370 08:49:42 -1470.346880 15.120921 BFGS: 371 08:49:43 -1470.617214 15.007577 BFGS: 372 08:49:43 -1470.883297 14.881238 BFGS: 373 08:49:44 -1471.146011 14.744214 BFGS: 374 08:49:44 -1471.405910 14.825504 BFGS: 375 08:49:44 -1471.663342 15.109907 BFGS: 376 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-1552.716335 21.163937 BFGS: 1989 09:19:24 -1576.352152 29.997554 BFGS: 1990 09:19:25 -1655.675031 24.559455 BFGS: 1991 09:19:26 -1533.179587 48.112862 BFGS: 1992 09:19:27 -1549.884311 19.945031 BFGS: 1993 09:19:28 -1653.261955 27.400886 BFGS: 1994 09:19:28 -1552.257727 20.897640 BFGS: 1995 09:19:29 -1656.721243 23.182182 BFGS: 1996 09:19:30 -1552.546784 21.050175 BFGS: 1997 09:19:31 -1552.710506 21.143875 BFGS: 1998 09:19:33 -1576.354327 30.003893 BFGS: 1999 09:19:34 -1655.688260 24.550030 BFGS: 2000 09:19:35 -1533.133686 48.166221 BFGS: 2001 09:19:36 -1549.882637 19.931849 BFGS: 2002 09:19:37 -1653.262848 27.406893 BFGS: 2003 09:19:38 -1552.262108 20.883610 BFGS: 2004 09:19:39 -1656.722204 23.188388 BFGS: 2005 09:19:40 -1552.551810 21.036162 BFGS: 2006 09:19:42 -1552.715823 21.129809 BFGS: 2007 09:19:42 -1576.353032 30.010261 BFGS: 2008 09:19:44 -1655.688248 24.556883 BFGS: 2009 09:19:46 -1533.132461 48.150382 BFGS: 2010 09:19:48 -1549.887881 19.920618 BFGS: 2011 09:19:49 -1653.260477 27.415134 BFGS: 2012 09:19:50 -1552.268531 20.871045 BFGS: 2013 09:19:51 -1656.720547 23.197799 BFGS: 2014 09:19:53 -1552.558349 21.023433 BFGS: 2015 09:19:54 -1552.722414 21.116939 BFGS: 2016 09:19:56 -1576.350872 30.017645 BFGS: 2017 09:19:57 -1655.686692 24.565657 BFGS: 2018 09:20:00 -1533.139397 48.126836 BFGS: 2019 09:20:02 -1549.894118 19.910175 BFGS: 2020 09:20:05 -1653.258100 27.423697 BFGS: 2021 09:20:06 -1552.275111 20.858852 BFGS: 2022 09:20:08 -1656.718746 23.207419 BFGS: 2023 09:20:09 -1552.564962 21.010976 BFGS: 2024 09:20:10 -1552.729043 21.104295 BFGS: 2025 09:20:13 -1576.348576 30.025709 BFGS: 2026 09:20:15 -1655.685078 24.574656 BFGS: 2027 09:20:18 -1533.145529 48.107868 BFGS: 2028 09:20:19 -1549.900334 19.900121 BFGS: 2029 09:20:21 -1653.256141 27.432240 BFGS: 2030 09:20:22 -1552.281549 20.846748 BFGS: 2031 09:20:23 -1656.717172 23.216833 BFGS: 2032 09:20:26 -1552.571426 20.998557 BFGS: 2033 09:20:27 -1552.735519 21.091667 BFGS: 2034 09:20:29 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-1553.619736 17.879339 BFGS: 9717 10:26:39 -1656.725826 25.290553 BFGS: 9718 10:26:39 -1553.862848 17.954949 BFGS: 9719 10:26:39 -1554.006519 18.002555 BFGS: 9720 10:26:39 -1578.820726 31.374792 BFGS: 9721 10:26:39 -1655.697703 26.545503 BFGS: 9722 10:26:39 -1536.633368 42.800860 BFGS: 9723 10:26:39 -1551.219864 17.684295 BFGS: 9724 10:26:39 -1581.033609 28.882312 BFGS: 9725 10:26:39 -1553.620100 17.878459 BFGS: 9726 10:26:39 -1656.726178 25.291100 BFGS: 9727 10:26:39 -1553.863215 17.954021 BFGS: 9728 10:26:40 -1554.006889 18.001596 BFGS: 9729 10:26:40 -1578.821125 31.375336 BFGS: 9730 10:26:40 -1655.698028 26.546062 BFGS: 9731 10:26:40 -1536.633714 42.800150 BFGS: 9732 10:26:40 -1551.220221 17.683777 BFGS: 9733 10:26:40 -1581.034080 28.882825 BFGS: 9734 10:26:40 -1553.620464 17.877579 BFGS: 9735 10:26:40 -1656.726530 25.291645 BFGS: 9736 10:26:40 -1553.863582 17.953093 BFGS: 9737 10:26:40 -1554.007258 18.000637 BFGS: 9738 10:26:40 -1578.821525 31.375878 BFGS: 9739 10:26:41 -1655.698353 26.546619 BFGS: 9740 10:26:41 -1536.634060 42.799442 BFGS: 9741 10:26:41 -1551.220577 17.683261 BFGS: 9742 10:26:41 -1581.034552 28.883335 BFGS: 9743 10:26:41 -1553.620827 17.876699 BFGS: 9744 10:26:41 -1656.726883 25.292187 BFGS: 9745 10:26:41 -1553.863948 17.952165 BFGS: 9746 10:26:41 -1554.007626 17.999679 BFGS: 9747 10:26:41 -1578.821926 31.376418 BFGS: 9748 10:26:41 -1655.698680 26.547173 BFGS: 9749 10:26:41 -1536.634407 42.798735 BFGS: 9750 10:26:42 -1551.220932 17.682748 BFGS: 9751 10:26:42 -1581.035025 28.883844 BFGS: 9752 10:26:42 -1553.621189 17.875819 BFGS: 9753 10:26:42 -1656.727238 25.292728 BFGS: 9754 10:26:42 -1553.864314 17.951237 BFGS: 9755 10:26:42 -1554.007993 17.998721 BFGS: 9756 10:26:42 -1578.822327 31.376956 BFGS: 9757 10:26:42 -1655.699008 26.547726 BFGS: 9758 10:26:42 -1536.634753 42.798030 BFGS: 9759 10:26:42 -1551.221286 17.682238 BFGS: 9760 10:26:43 -1581.035497 28.884351 BFGS: 9761 10:26:43 -1553.621550 17.874940 BFGS: 9762 10:26:43 -1656.727593 25.293266 BFGS: 9763 10:26:43 -1553.864678 17.950309 BFGS: 9764 10:26:43 -1554.008359 17.997763 BFGS: 9765 10:26:43 -1578.822728 31.377492 BFGS: 9766 10:26:43 -1655.699337 26.548276 BFGS: 9767 10:26:43 -1536.635101 42.797326 BFGS: 9768 10:26:43 -1551.221639 17.681730 BFGS: 9769 10:26:43 -1581.035970 28.884856 BFGS: 9770 10:26:43 -1553.621911 17.874060 BFGS: 9771 10:26:44 -1656.727949 25.293802 BFGS: 9772 10:26:44 -1553.865041 17.949382 BFGS: 9773 10:26:44 -1554.008724 17.996805 BFGS: 9774 10:26:44 -1578.823131 31.378025 BFGS: 9775 10:26:44 -1655.699667 26.548824 BFGS: 9776 10:26:44 -1536.635448 42.796624 BFGS: 9777 10:26:44 -1551.221992 17.681225 BFGS: 9778 10:26:44 -1581.036443 28.885359 BFGS: 9779 10:26:44 -1553.622270 17.873181 BFGS: 9780 10:26:44 -1656.728305 25.294336 BFGS: 9781 10:26:45 -1553.865404 17.948455 BFGS: 9782 10:26:45 -1554.009089 17.995848 BFGS: 9783 10:26:45 -1578.823534 31.378557 BFGS: 9784 10:26:45 -1655.699997 26.549370 BFGS: 9785 10:26:45 -1536.635796 42.795924 BFGS: 9786 10:26:45 -1551.222344 17.680723 BFGS: 9787 10:26:45 -1581.036917 28.885860 BFGS: 9788 10:26:45 -1553.622629 17.872301 BFGS: 9789 10:26:45 -1656.728663 25.294868 BFGS: 9790 10:26:46 -1553.865766 17.947528 BFGS: 9791 10:26:46 -1554.009453 17.994890 BFGS: 9792 10:26:46 -1578.823937 31.379086 BFGS: 9793 10:26:46 -1655.700329 26.549914 BFGS: 9794 10:26:46 -1536.636145 42.795225 BFGS: 9795 10:26:46 -1551.222695 17.680223 BFGS: 9796 10:26:46 -1581.037391 28.886359 BFGS: 9797 10:26:46 -1553.622987 17.871422 BFGS: 9798 10:26:46 -1656.729022 25.295398 BFGS: 9799 10:26:47 -1553.866127 17.946601 BFGS: 9800 10:26:47 -1554.009816 17.993933 BFGS: 9801 10:26:47 -1578.824341 31.379613 BFGS: 9802 10:26:47 -1655.700662 26.550455 BFGS: 9803 10:26:47 -1536.636493 42.794529 BFGS: 9804 10:26:47 -1551.223045 17.679726 BFGS: 9805 10:26:47 -1581.037865 28.886857 BFGS: 9806 10:26:47 -1553.623344 17.870543 BFGS: 9807 10:26:47 -1656.729381 25.295926 BFGS: 9808 10:26:48 -1553.866487 17.945674 BFGS: 9809 10:26:48 -1554.010178 17.992977 BFGS: 9810 10:26:48 -1578.824746 31.380138 BFGS: 9811 10:26:48 -1655.700995 26.550995 BFGS: 9812 10:26:48 -1536.636842 42.793833 BFGS: 9813 10:26:48 -1551.223394 17.679231 BFGS: 9814 10:26:48 -1581.038339 28.887353 BFGS: 9815 10:26:48 -1553.623701 17.869664 BFGS: 9816 10:26:48 -1656.729741 25.296452 BFGS: 9817 10:26:48 -1553.866847 17.944748 BFGS: 9818 10:26:49 -1554.010539 17.992020 BFGS: 9819 10:26:49 -1578.825152 31.380661 BFGS: 9820 10:26:49 -1655.701330 26.551532 BFGS: 9821 10:26:49 -1536.637191 42.793140 BFGS: 9822 10:26:49 -1551.223743 17.678739 BFGS: 9823 10:26:49 -1581.038814 28.887847 BFGS: 9824 10:26:49 -1553.624056 17.868785 BFGS: 9825 10:26:49 -1656.730102 25.296975 BFGS: 9826 10:26:49 -1553.867205 17.943821 BFGS: 9827 10:26:49 -1554.010899 17.991064 BFGS: 9828 10:26:50 -1578.825558 31.381182 BFGS: 9829 10:26:50 -1655.701665 26.552067 BFGS: 9830 10:26:50 -1536.637541 42.792448 BFGS: 9831 10:26:50 -1551.224090 17.678249 BFGS: 9832 10:26:50 -1581.039289 28.888339 BFGS: 9833 10:26:50 -1553.624411 17.867906 BFGS: 9834 10:26:50 -1656.730464 25.297497 BFGS: 9835 10:26:51 -1553.867563 17.942895 BFGS: 9836 10:26:51 -1554.011259 17.990108 BFGS: 9837 10:26:51 -1578.825965 31.381700 BFGS: 9838 10:26:51 -1655.702002 26.552600 BFGS: 9839 10:26:51 -1536.637891 42.791757 BFGS: 9840 10:26:51 -1551.224437 17.677761 BFGS: 9841 10:26:51 -1581.039765 28.888829 BFGS: 9842 10:26:51 -1553.624765 17.867028 BFGS: 9843 10:26:51 -1656.730827 25.298017 BFGS: 9844 10:26:52 -1553.867920 17.941969 BFGS: 9845 10:26:52 -1554.011618 17.989152 BFGS: 9846 10:26:52 -1578.826372 31.382217 BFGS: 9847 10:26:52 -1655.702339 26.553131 BFGS: 9848 10:26:52 -1536.638241 42.791069 BFGS: 9849 10:26:52 -1551.224783 17.677276 BFGS: 9850 10:26:52 -1581.040240 28.889317 BFGS: 9851 10:26:52 -1553.625118 17.866149 BFGS: 9852 10:26:53 -1656.731190 25.298534 BFGS: 9853 10:26:53 -1553.868276 17.941043 BFGS: 9854 10:26:53 -1554.011976 17.988197 BFGS: 9855 10:26:53 -1578.826780 31.382732 BFGS: 9856 10:26:53 -1655.702678 26.553659 BFGS: 9857 10:26:53 -1536.638591 42.790382 BFGS: 9858 10:26:53 -1551.225129 17.676794 BFGS: 9859 10:26:54 -1581.040717 28.889804 BFGS: 9860 10:26:54 -1553.625470 17.865270 BFGS: 9861 10:26:54 -1656.731555 25.299050 BFGS: 9862 10:26:54 -1553.868632 17.940118 BFGS: 9863 10:26:54 -1554.012333 17.987241 BFGS: 9864 10:26:54 -1578.827188 31.383244 BFGS: 9865 10:26:54 -1655.703017 26.554186 BFGS: 9866 10:26:54 -1536.638942 42.789696 BFGS: 9867 10:26:55 -1551.225473 17.676314 BFGS: 9868 10:26:55 -1581.041193 28.890289 BFGS: 9869 10:26:55 -1553.625822 17.864392 BFGS: 9870 10:26:55 -1656.731920 25.299563 BFGS: 9871 10:26:55 -1553.868986 17.939192 BFGS: 9872 10:26:55 -1554.012690 17.986286 BFGS: 9873 10:26:55 -1578.827597 31.383755 BFGS: 9874 10:26:56 -1655.703357 26.554710 BFGS: 9875 10:26:56 -1536.639293 42.789012 BFGS: 9876 10:26:56 -1551.225817 17.675837 BFGS: 9877 10:26:56 -1581.041670 28.890772 BFGS: 9878 10:26:56 -1553.626173 17.863514 BFGS: 9879 10:26:56 -1656.732286 25.300075 BFGS: 9880 10:26:56 -1553.869340 17.938267 BFGS: 9881 10:26:57 -1554.013045 17.985331 BFGS: 9882 10:26:57 -1578.828007 31.384263 BFGS: 9883 10:26:57 -1655.703698 26.555233 BFGS: 9884 10:26:57 -1536.639644 42.788330 BFGS: 9885 10:26:57 -1551.226160 17.675361 BFGS: 9886 10:26:57 -1581.042146 28.891254 BFGS: 9887 10:26:57 -1553.626523 17.862635 BFGS: 9888 10:26:58 -1656.732652 25.300584 BFGS: 9889 10:26:58 -1553.869693 17.937342 BFGS: 9890 10:26:58 -1554.013400 17.984376 BFGS: 9891 10:26:58 -1578.828417 31.384770 BFGS: 9892 10:26:58 -1655.704040 26.555753 BFGS: 9893 10:26:58 -1536.639996 42.787650 BFGS: 9894 10:26:58 -1551.226503 17.674889 BFGS: 9895 10:26:59 -1581.042624 28.891733 BFGS: 9896 10:26:59 -1553.626872 17.861757 BFGS: 9897 10:26:59 -1656.733020 25.301092 BFGS: 9898 10:26:59 -1553.870045 17.936417 BFGS: 9899 10:26:59 -1554.013754 17.983422 BFGS: 9900 10:26:59 -1578.828828 31.385274 BFGS: 9901 10:26:59 -1655.704383 26.556271 BFGS: 9902 10:27:00 -1536.640348 42.786971 BFGS: 9903 10:27:00 -1551.226844 17.674418 BFGS: 9904 10:27:00 -1581.043101 28.892211 BFGS: 9905 10:27:00 -1553.627220 17.860879 BFGS: 9906 10:27:00 -1656.733388 25.301598 BFGS: 9907 10:27:00 -1553.870397 17.935492 BFGS: 9908 10:27:01 -1554.014107 17.982467 BFGS: 9909 10:27:01 -1578.829240 31.385777 BFGS: 9910 10:27:01 -1655.704727 26.556787 BFGS: 9911 10:27:01 -1536.640700 42.786294 BFGS: 9912 10:27:01 -1551.227185 17.673951 BFGS: 9913 10:27:01 -1581.043579 28.892687 BFGS: 9914 10:27:01 -1553.627568 17.860000 BFGS: 9915 10:27:02 -1656.733757 25.302101 BFGS: 9916 10:27:02 -1553.870747 17.934567 BFGS: 9917 10:27:02 -1554.014460 17.981513 BFGS: 9918 10:27:02 -1578.829652 31.386277 BFGS: 9919 10:27:02 -1655.705072 26.557301 BFGS: 9920 10:27:02 -1536.641052 42.785618 BFGS: 9921 10:27:02 -1551.227525 17.673485 BFGS: 9922 10:27:03 -1581.044057 28.893162 BFGS: 9923 10:27:03 -1553.627915 17.859122 BFGS: 9924 10:27:03 -1656.734127 25.302603 BFGS: 9925 10:27:03 -1553.871097 17.933643 BFGS: 9926 10:27:03 -1554.014812 17.980559 BFGS: 9927 10:27:03 -1578.830064 31.386776 BFGS: 9928 10:27:03 -1655.705417 26.557813 BFGS: 9929 10:27:04 -1536.641405 42.784944 BFGS: 9930 10:27:04 -1551.227864 17.673022 BFGS: 9931 10:27:04 -1581.044535 28.893634 BFGS: 9932 10:27:04 -1553.628261 17.858244 BFGS: 9933 10:27:04 -1656.734498 25.303103 BFGS: 9934 10:27:04 -1553.871446 17.932718 BFGS: 9935 10:27:04 -1554.015163 17.979605 BFGS: 9936 10:27:04 -1578.830477 31.387272 BFGS: 9937 10:27:05 -1655.705764 26.558323 BFGS: 9938 10:27:05 -1536.641757 42.784272 BFGS: 9939 10:27:05 -1551.228203 17.672561 BFGS: 9940 10:27:05 -1581.045014 28.894105 BFGS: 9941 10:27:05 -1553.628607 17.857366 BFGS: 9942 10:27:05 -1656.734869 25.303601 BFGS: 9943 10:27:05 -1553.871795 17.931794 BFGS: 9944 10:27:06 -1554.015513 17.978652 BFGS: 9945 10:27:06 -1578.830891 31.387767 BFGS: 9946 10:27:06 -1655.706111 26.558831 BFGS: 9947 10:27:06 -1536.642110 42.783602 BFGS: 9948 10:27:06 -1551.228540 17.672103 BFGS: 9949 10:27:06 -1581.045493 28.894575 BFGS: 9950 10:27:06 -1553.628951 17.856488 BFGS: 9951 10:27:07 -1656.735241 25.304097 BFGS: 9952 10:27:07 -1553.872142 17.930870 BFGS: 9953 10:27:07 -1554.015862 17.977698 BFGS: 9954 10:27:07 -1578.831305 31.388259 BFGS: 9955 10:27:07 -1655.706459 26.559337 BFGS: 9956 10:27:07 -1536.642464 42.782933 BFGS: 9957 10:27:07 -1551.228877 17.671646 BFGS: 9958 10:27:07 -1581.045972 28.895042 BFGS: 9959 10:27:08 -1553.629295 17.855610 BFGS: 9960 10:27:08 -1656.735614 25.304591 BFGS: 9961 10:27:08 -1553.872489 17.929946 BFGS: 9962 10:27:08 -1554.016211 17.976745 BFGS: 9963 10:27:08 -1578.831720 31.388750 BFGS: 9964 10:27:08 -1655.706808 26.559841 BFGS: 9965 10:27:08 -1536.642817 42.782265 BFGS: 9966 10:27:08 -1551.229214 17.671193 BFGS: 9967 10:27:08 -1581.046451 28.895508 BFGS: 9968 10:27:09 -1553.629638 17.854733 BFGS: 9969 10:27:09 -1656.735988 25.305083 BFGS: 9970 10:27:09 -1553.872835 17.929022 BFGS: 9971 10:27:09 -1554.016559 17.975792 BFGS: 9972 10:27:09 -1578.832135 31.389239 BFGS: 9973 10:27:10 -1655.707158 26.560344 BFGS: 9974 10:27:10 -1536.643170 42.781600 BFGS: 9975 10:27:10 -1551.229549 17.670741 BFGS: 9976 10:27:10 -1581.046931 28.895972 BFGS: 9977 10:27:10 -1553.629981 17.853855 BFGS: 9978 10:27:10 -1656.736362 25.305573 BFGS: 9979 10:27:10 -1553.873181 17.928098 BFGS: 9980 10:27:11 -1554.016906 17.974839 BFGS: 9981 10:27:11 -1578.832551 31.389725 BFGS: 9982 10:27:11 -1655.707508 26.560844 BFGS: 9983 10:27:11 -1536.643524 42.780936 BFGS: 9984 10:27:11 -1551.229884 17.670292 BFGS: 9985 10:27:11 -1581.047411 28.896435 BFGS: 9986 10:27:11 -1553.630322 17.852977 BFGS: 9987 10:27:11 -1656.736737 25.306062 BFGS: 9988 10:27:11 -1553.873525 17.927174 BFGS: 9989 10:27:12 -1554.017252 17.973886 BFGS: 9990 10:27:12 -1578.832968 31.390210 BFGS: 9991 10:27:12 -1655.707860 26.561342 BFGS: 9992 10:27:12 -1536.643878 42.780274 BFGS: 9993 10:27:12 -1551.230218 17.669845 BFGS: 9994 10:27:12 -1581.047891 28.896896 BFGS: 9995 10:27:12 -1553.630663 17.852099 BFGS: 9996 10:27:12 -1656.737113 25.306548 BFGS: 9997 10:27:12 -1553.873869 17.926250 BFGS: 9998 10:27:12 -1554.017598 17.972933 BFGS: 9999 10:27:13 -1578.833385 31.390693 BFGS: 10000 10:27:13 -1655.708212 26.561838 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 26.451167529285506 eV/Angstrom Maximum stress component: 0.06721319609781028 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', '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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 6.16347915e-01 4.19979365e-02] [0.00000000e+00 3.83652085e-01 4.19979365e-02] [8.00528323e-28 6.16347915e-01 9.58002063e-01] [7.27161076e-29 3.83652085e-01 9.58002063e-01] [5.00000000e-01 1.16347915e-01 5.41997937e-01] [5.00000000e-01 8.83652085e-01 5.41997937e-01] [5.00000000e-01 1.16347915e-01 4.58002063e-01] [5.00000000e-01 8.83652085e-01 4.58002063e-01] [7.70192556e-01 9.31672266e-01 1.94349764e-16] [2.29807444e-01 6.83277336e-02 1.94349764e-16] [2.29807444e-01 9.31672266e-01 1.94349764e-16] [7.70192556e-01 6.83277336e-02 1.94349764e-16] [2.70192556e-01 4.31672266e-01 5.00000000e-01] [7.29807444e-01 5.68327734e-01 5.00000000e-01] [7.29807444e-01 4.31672266e-01 5.00000000e-01] [2.70192556e-01 5.68327734e-01 5.00000000e-01] [8.58042312e-01 0.00000000e+00 2.44994766e-01] [1.41957688e-01 0.00000000e+00 2.44994766e-01] [1.41957688e-01 0.00000000e+00 7.55005234e-01] [8.58042312e-01 0.00000000e+00 7.55005234e-01] [3.58042312e-01 5.00000000e-01 7.44994766e-01] [6.41957688e-01 5.00000000e-01 7.44994766e-01] [6.41957688e-01 5.00000000e-01 2.55005234e-01] [3.58042312e-01 5.00000000e-01 2.55005234e-01] [2.63190841e-01 3.90299482e-01 7.28851608e-01] [7.36809159e-01 6.09700518e-01 7.28851608e-01] [7.36809159e-01 3.90299482e-01 2.71148392e-01] [2.63190841e-01 6.09700518e-01 2.71148392e-01] [7.63190841e-01 8.90299482e-01 2.28851608e-01] [2.36809159e-01 1.09700518e-01 2.28851608e-01] [2.36809159e-01 8.90299482e-01 7.71148392e-01] [7.63190841e-01 1.09700518e-01 7.71148392e-01] [7.36809159e-01 6.09700518e-01 2.71148392e-01] [2.63190841e-01 3.90299482e-01 2.71148392e-01] [2.63190841e-01 6.09700518e-01 7.28851608e-01] [7.36809159e-01 3.90299482e-01 7.28851608e-01] [2.36809159e-01 1.09700518e-01 7.71148392e-01] [7.63190841e-01 8.90299482e-01 7.71148392e-01] [7.63190841e-01 1.09700518e-01 2.28851608e-01] [2.36809159e-01 8.90299482e-01 2.28851608e-01] [3.22948467e-01 3.97428364e-01 8.20043187e-01] [6.77051533e-01 6.02571636e-01 8.20043187e-01] [6.77051533e-01 3.97428364e-01 1.79956813e-01] [3.22948467e-01 6.02571636e-01 1.79956813e-01] [8.22948467e-01 8.97428364e-01 3.20043187e-01] [1.77051533e-01 1.02571636e-01 3.20043187e-01] [1.77051533e-01 8.97428364e-01 6.79956813e-01] [8.22948467e-01 1.02571636e-01 6.79956813e-01] [6.77051533e-01 6.02571636e-01 1.79956813e-01] [3.22948467e-01 3.97428364e-01 1.79956813e-01] [3.22948467e-01 6.02571636e-01 8.20043187e-01] [6.77051533e-01 3.97428364e-01 8.20043187e-01] [1.77051533e-01 1.02571636e-01 6.79956813e-01] [8.22948467e-01 8.97428364e-01 6.79956813e-01] [8.22948467e-01 1.02571636e-01 3.20043187e-01] [1.77051533e-01 8.97428364e-01 3.20043187e-01] [3.05279043e-01 3.49010145e-01 6.09161202e-01] [6.94720957e-01 6.50989855e-01 6.09161202e-01] [6.94720957e-01 3.49010145e-01 3.90838798e-01] [3.05279043e-01 6.50989855e-01 3.90838798e-01] [8.05279043e-01 8.49010145e-01 1.09161202e-01] [1.94720957e-01 1.50989855e-01 1.09161202e-01] [1.94720957e-01 8.49010145e-01 8.90838798e-01] [8.05279043e-01 1.50989855e-01 8.90838798e-01] [6.94720957e-01 6.50989855e-01 3.90838798e-01] [3.05279043e-01 3.49010145e-01 3.90838798e-01] [3.05279043e-01 6.50989855e-01 6.09161202e-01] [6.94720957e-01 3.49010145e-01 6.09161202e-01] [1.94720957e-01 1.50989855e-01 8.90838798e-01] [8.05279043e-01 8.49010145e-01 8.90838798e-01] [8.05279043e-01 1.50989855e-01 1.09161202e-01] [1.94720957e-01 8.49010145e-01 1.09161202e-01] [4.26726268e-01 2.94347740e-01 6.41947519e-01] [5.73273732e-01 7.05652260e-01 6.41947519e-01] [5.73273732e-01 2.94347740e-01 3.58052481e-01] [4.26726268e-01 7.05652260e-01 3.58052481e-01] [9.26726268e-01 7.94347740e-01 1.41947519e-01] [7.32737316e-02 2.05652260e-01 1.41947519e-01] [7.32737316e-02 7.94347740e-01 8.58052481e-01] [9.26726268e-01 2.05652260e-01 8.58052481e-01] [5.73273732e-01 7.05652260e-01 3.58052481e-01] [4.26726268e-01 2.94347740e-01 3.58052481e-01] [4.26726268e-01 7.05652260e-01 6.41947519e-01] [5.73273732e-01 2.94347740e-01 6.41947519e-01] [7.32737316e-02 2.05652260e-01 8.58052481e-01] [9.26726268e-01 7.94347740e-01 8.58052481e-01] [9.26726268e-01 2.05652260e-01 1.41947519e-01] [7.32737316e-02 7.94347740e-01 1.41947519e-01] [3.17939617e-01 1.43721607e-01 5.43916124e-01] [6.82060383e-01 8.56278393e-01 5.43916124e-01] [6.82060383e-01 1.43721607e-01 4.56083876e-01] [3.17939617e-01 8.56278393e-01 4.56083876e-01] [8.17939617e-01 6.43721607e-01 4.39161236e-02] [1.82060383e-01 3.56278393e-01 4.39161236e-02] [1.82060383e-01 6.43721607e-01 9.56083876e-01] [8.17939617e-01 3.56278393e-01 9.56083876e-01] [6.82060383e-01 8.56278393e-01 4.56083876e-01] [3.17939617e-01 1.43721607e-01 4.56083876e-01] [3.17939617e-01 8.56278393e-01 5.43916124e-01] [6.82060383e-01 1.43721607e-01 5.43916124e-01] [1.82060383e-01 3.56278393e-01 9.56083876e-01] [8.17939617e-01 6.43721607e-01 9.56083876e-01] [8.17939617e-01 3.56278393e-01 4.39161236e-02] [1.82060383e-01 6.43721607e-01 4.39161236e-02] [4.36047137e-01 2.51160739e-01 7.08445245e-01] [5.63952863e-01 7.48839261e-01 7.08445245e-01] [5.63952863e-01 2.51160739e-01 2.91554755e-01] [4.36047137e-01 7.48839261e-01 2.91554755e-01] [9.36047137e-01 7.51160739e-01 2.08445245e-01] [6.39528635e-02 2.48839261e-01 2.08445245e-01] [6.39528635e-02 7.51160739e-01 7.91554755e-01] [9.36047137e-01 2.48839261e-01 7.91554755e-01] [5.63952863e-01 7.48839261e-01 2.91554755e-01] [4.36047137e-01 2.51160739e-01 2.91554755e-01] [4.36047137e-01 7.48839261e-01 7.08445245e-01] [5.63952863e-01 2.51160739e-01 7.08445245e-01] [6.39528635e-02 2.48839261e-01 7.91554755e-01] [9.36047137e-01 7.51160739e-01 7.91554755e-01] [9.36047137e-01 2.48839261e-01 2.08445245e-01] [6.39528635e-02 7.51160739e-01 2.08445245e-01]] cellpar = Cell([[18.091897573436405, 0.0, 0.0], [0.0, 9.956740871964314, -2.207901744957777e-32], [0.0, 2.232188902646751e-31, 9.177835527040804]]) forces = [[-1.78399884e-30 -5.24212775e-01 1.81400572e+01] [-3.56799767e-30 5.24212775e-01 1.81400572e+01] [ 1.78399884e-30 -5.24212775e-01 -1.81400572e+01] [ 3.56799767e-30 5.24212775e-01 -1.81400572e+01] [-1.78399884e-30 -5.24212775e-01 1.81400572e+01] [-3.56799767e-30 5.24212775e-01 1.81400572e+01] [ 1.78399884e-30 -5.24212775e-01 -1.81400572e+01] [ 3.34499782e-30 5.24212775e-01 -1.81400572e+01] [-9.77076492e-01 -1.77841517e-01 3.94362575e-34] [ 9.77076492e-01 1.77841517e-01 -3.94362575e-34] [ 9.77076492e-01 -1.77841517e-01 3.94362575e-34] [-9.77076492e-01 1.77841517e-01 -3.94362575e-34] [-9.77076492e-01 -1.77841517e-01 3.94362575e-34] [ 9.77076492e-01 1.77841517e-01 -3.94362575e-34] [ 9.77076492e-01 -1.77841517e-01 3.94362575e-34] [-9.77076492e-01 1.77841517e-01 -3.94362575e-34] [ 1.34149626e+00 2.12685715e-32 8.74475501e-01] [-1.34149626e+00 3.14392030e-29 8.74475501e-01] [-1.34149626e+00 3.13966659e-29 -8.74475501e-01] [ 1.34149626e+00 -1.57302358e-29 -8.74475501e-01] [ 1.34149626e+00 3.94851038e-30 8.74475501e-01] [-1.34149626e+00 7.87575219e-30 8.74475501e-01] [-1.34149626e+00 1.17604569e-29 -8.74475501e-01] [ 1.34149626e+00 -1.57302358e-29 -8.74475501e-01] [ 4.30035706e-01 -5.58984097e-01 -8.09515187e-01] [-4.30035706e-01 5.58984097e-01 -8.09515187e-01] [-4.30035706e-01 -5.58984097e-01 8.09515187e-01] [ 4.30035706e-01 5.58984097e-01 8.09515187e-01] [ 4.30035706e-01 -5.58984097e-01 -8.09515187e-01] [-4.30035706e-01 5.58984097e-01 -8.09515187e-01] [-4.30035706e-01 -5.58984097e-01 8.09515187e-01] [ 4.30035706e-01 5.58984097e-01 8.09515187e-01] [-4.30035706e-01 5.58984097e-01 8.09515187e-01] [ 4.30035706e-01 -5.58984097e-01 8.09515187e-01] [ 4.30035706e-01 5.58984097e-01 -8.09515187e-01] [-4.30035706e-01 -5.58984097e-01 -8.09515187e-01] [-4.30035706e-01 5.58984097e-01 8.09515187e-01] [ 4.30035706e-01 -5.58984097e-01 8.09515187e-01] [ 4.30035706e-01 5.58984097e-01 -8.09515187e-01] [-4.30035706e-01 -5.58984097e-01 -8.09515187e-01] [-1.00669525e+00 4.05647614e-01 1.64435635e-01] [ 1.00669525e+00 -4.05647614e-01 1.64435635e-01] [ 1.00669525e+00 4.05647614e-01 -1.64435635e-01] [-1.00669525e+00 -4.05647614e-01 -1.64435635e-01] [-1.00669525e+00 4.05647614e-01 1.64435635e-01] [ 1.00669525e+00 -4.05647614e-01 1.64435635e-01] [ 1.00669525e+00 4.05647614e-01 -1.64435635e-01] [-1.00669525e+00 -4.05647614e-01 -1.64435635e-01] [ 1.00669525e+00 -4.05647614e-01 -1.64435635e-01] [-1.00669525e+00 4.05647614e-01 -1.64435635e-01] [-1.00669525e+00 -4.05647614e-01 1.64435635e-01] [ 1.00669525e+00 4.05647614e-01 1.64435635e-01] [ 1.00669525e+00 -4.05647614e-01 -1.64435635e-01] [-1.00669525e+00 4.05647614e-01 -1.64435635e-01] [-1.00669525e+00 -4.05647614e-01 1.64435635e-01] [ 1.00669525e+00 4.05647614e-01 1.64435635e-01] [ 2.86059179e-01 -1.36174005e+00 3.63962441e+00] [-2.86059179e-01 1.36174005e+00 3.63962441e+00] [-2.86059179e-01 -1.36174005e+00 -3.63962441e+00] [ 2.86059179e-01 1.36174005e+00 -3.63962441e+00] [ 2.86059179e-01 -1.36174005e+00 3.63962441e+00] [-2.86059179e-01 1.36174005e+00 3.63962441e+00] [-2.86059179e-01 -1.36174005e+00 -3.63962441e+00] [ 2.86059179e-01 1.36174005e+00 -3.63962441e+00] [-2.86059179e-01 1.36174005e+00 -3.63962441e+00] [ 2.86059179e-01 -1.36174005e+00 -3.63962441e+00] [ 2.86059179e-01 1.36174005e+00 3.63962441e+00] [-2.86059179e-01 -1.36174005e+00 3.63962441e+00] [-2.86059179e-01 1.36174005e+00 -3.63962441e+00] [ 2.86059179e-01 -1.36174005e+00 -3.63962441e+00] [ 2.86059179e-01 1.36174005e+00 3.63962441e+00] [-2.86059179e-01 -1.36174005e+00 3.63962441e+00] [ 2.13419931e+00 -2.59316478e+00 -1.42748509e-02] [-2.13419931e+00 2.59316478e+00 -1.42748509e-02] [-2.13419931e+00 -2.59316478e+00 1.42748509e-02] [ 2.13419931e+00 2.59316478e+00 1.42748509e-02] [ 2.13419931e+00 -2.59316478e+00 -1.42748509e-02] [-2.13419931e+00 2.59316478e+00 -1.42748509e-02] [-2.13419931e+00 -2.59316478e+00 1.42748509e-02] [ 2.13419931e+00 2.59316478e+00 1.42748509e-02] [-2.13419931e+00 2.59316478e+00 1.42748509e-02] [ 2.13419931e+00 -2.59316478e+00 1.42748509e-02] [ 2.13419931e+00 2.59316478e+00 -1.42748509e-02] [-2.13419931e+00 -2.59316478e+00 -1.42748509e-02] [-2.13419931e+00 2.59316478e+00 1.42748509e-02] [ 2.13419931e+00 -2.59316478e+00 1.42748509e-02] [ 2.13419931e+00 2.59316478e+00 -1.42748509e-02] [-2.13419931e+00 -2.59316478e+00 -1.42748509e-02] [-1.58899860e-01 -1.66672115e-01 -2.64511675e+01] [ 1.58899860e-01 1.66672115e-01 -2.64511675e+01] [ 1.58899860e-01 -1.66672115e-01 2.64511675e+01] [-1.58899860e-01 1.66672115e-01 2.64511675e+01] [-1.58899860e-01 -1.66672115e-01 -2.64511675e+01] [ 1.58899860e-01 1.66672115e-01 -2.64511675e+01] [ 1.58899860e-01 -1.66672115e-01 2.64511675e+01] [-1.58899860e-01 1.66672115e-01 2.64511675e+01] [ 1.58899860e-01 1.66672115e-01 2.64511675e+01] [-1.58899860e-01 -1.66672115e-01 2.64511675e+01] [-1.58899860e-01 1.66672115e-01 -2.64511675e+01] [ 1.58899860e-01 -1.66672115e-01 -2.64511675e+01] [ 1.58899860e-01 1.66672115e-01 2.64511675e+01] [-1.58899860e-01 -1.66672115e-01 2.64511675e+01] [-1.58899860e-01 1.66672115e-01 -2.64511675e+01] [ 1.58899860e-01 -1.66672115e-01 -2.64511675e+01] [-3.37923486e+00 4.79062648e+00 -1.65884827e+00] [ 3.37923486e+00 -4.79062648e+00 -1.65884827e+00] [ 3.37923486e+00 4.79062648e+00 1.65884827e+00] [-3.37923486e+00 -4.79062648e+00 1.65884827e+00] [-3.37923486e+00 4.79062648e+00 -1.65884827e+00] [ 3.37923486e+00 -4.79062648e+00 -1.65884827e+00] [ 3.37923486e+00 4.79062648e+00 1.65884827e+00] [-3.37923486e+00 -4.79062648e+00 1.65884827e+00] [ 3.37923486e+00 -4.79062648e+00 1.65884827e+00] [-3.37923486e+00 4.79062648e+00 1.65884827e+00] [-3.37923486e+00 -4.79062648e+00 -1.65884827e+00] [ 3.37923486e+00 4.79062648e+00 -1.65884827e+00] [ 3.37923486e+00 -4.79062648e+00 1.65884827e+00] [-3.37923486e+00 4.79062648e+00 1.65884827e+00] [-3.37923486e+00 -4.79062648e+00 -1.65884827e+00] [ 3.37923486e+00 4.79062648e+00 -1.65884827e+00]] stress = [-2.21333727e-02 -3.68087627e-02 6.72131961e-02 2.28421014e-33 0.00000000e+00 0.00000000e+00] energy per atom = -13.797568435776776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0