element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 09:37:15 2049.694005 213.129442 BFGS: 1 09:37:15 2015.490585 206.848133 BFGS: 2 09:37:15 1984.942903 203.873309 BFGS: 3 09:37:15 1960.973912 199.863414 BFGS: 4 09:37:15 1935.665005 197.247292 BFGS: 5 09:37:15 1909.503674 191.933731 BFGS: 6 09:37:15 1883.761890 187.959638 BFGS: 7 09:37:15 1858.917028 184.653769 BFGS: 8 09:37:15 1836.283974 180.638944 BFGS: 9 09:37:15 1815.117105 178.371465 BFGS: 10 09:37:15 1793.844727 173.808406 BFGS: 11 09:37:15 1773.665558 171.420808 BFGS: 12 09:37:15 1754.652422 168.855041 BFGS: 13 09:37:15 1736.451188 166.429551 BFGS: 14 09:37:15 1719.201184 164.128005 BFGS: 15 09:37:15 1702.814713 161.939538 BFGS: 16 09:37:15 1687.305827 159.867831 BFGS: 17 09:37:15 1672.629633 157.905595 BFGS: 18 09:37:15 1658.759718 156.047964 BFGS: 19 09:37:15 1645.656876 154.288255 BFGS: 20 09:37:15 1633.286606 152.624196 BFGS: 21 09:37:16 1621.607412 151.048039 BFGS: 22 09:37:16 1610.574681 149.553402 BFGS: 23 09:37:16 1600.150236 148.133598 BFGS: 24 09:37:16 1590.295370 146.783640 BFGS: 25 09:37:16 1580.975460 145.499214 BFGS: 26 09:37:16 1572.153090 144.275191 BFGS: 27 09:37:16 1563.790794 143.107213 BFGS: 28 09:37:16 1555.852212 141.990615 BFGS: 29 09:37:16 1548.301289 140.922489 BFGS: 30 09:37:16 1541.104171 139.899269 BFGS: 31 09:37:16 1534.223491 138.914796 BFGS: 32 09:37:16 1527.623623 137.964430 BFGS: 33 09:37:16 1521.271340 137.044550 BFGS: 34 09:37:16 1515.135722 136.151834 BFGS: 35 09:37:16 1509.187494 135.283448 BFGS: 36 09:37:16 1503.395985 134.437246 BFGS: 37 09:37:16 1497.729898 133.616060 BFGS: 38 09:37:16 1492.165653 132.810762 BFGS: 39 09:37:16 1486.670750 132.018176 BFGS: 40 09:37:16 1481.216640 131.366764 BFGS: 41 09:37:16 1475.778853 130.803246 BFGS: 42 09:37:16 1470.337830 130.227772 BFGS: 43 09:37:16 1464.878899 129.638917 BFGS: 44 09:37:16 1459.390961 129.035199 BFGS: 45 09:37:16 1453.864756 128.415309 BFGS: 46 09:37:16 1448.291716 127.777750 BFGS: 47 09:37:16 1442.663590 127.121296 BFGS: 48 09:37:16 1436.972203 126.444907 BFGS: 49 09:37:16 1431.208717 125.746192 BFGS: 50 09:37:16 1425.365500 125.027324 BFGS: 51 09:37:16 1419.437484 124.283610 BFGS: 52 09:37:16 1413.417960 123.515256 BFGS: 53 09:37:16 1407.300529 122.719775 BFGS: 54 09:37:16 1401.077920 121.899099 BFGS: 55 09:37:16 1394.744704 121.055686 BFGS: 56 09:37:16 1388.298849 120.185632 BFGS: 57 09:37:16 1381.734897 119.283667 BFGS: 58 09:37:16 1375.045857 118.351595 BFGS: 59 09:37:16 1368.225924 117.523199 BFGS: 60 09:37:16 1361.267861 116.850364 BFGS: 61 09:37:16 1354.167539 116.181437 BFGS: 62 09:37:16 1346.917136 115.520852 BFGS: 63 09:37:16 1339.517612 114.862790 BFGS: 64 09:37:16 1331.958664 114.209847 BFGS: 65 09:37:16 1324.249291 113.558903 BFGS: 66 09:37:16 1316.372779 112.912041 BFGS: 67 09:37:16 1308.356839 112.259462 BFGS: 68 09:37:16 1300.167696 111.615839 BFGS: 69 09:37:16 1291.876263 110.958098 BFGS: 70 09:37:16 1283.406743 110.321412 BFGS: 71 09:37:16 1274.895465 109.646799 BFGS: 72 09:37:16 1266.221612 109.003200 BFGS: 73 09:37:16 1257.568731 108.305987 BFGS: 74 09:37:16 1248.811568 107.637495 BFGS: 75 09:37:16 1240.123114 106.920350 BFGS: 76 09:37:16 1231.429643 106.213596 BFGS: 77 09:37:16 1222.854663 105.478652 BFGS: 78 09:37:16 1214.374869 104.741917 BFGS: 79 09:37:16 1206.066507 103.982750 BFGS: 80 09:37:16 1197.931745 103.216321 BFGS: 81 09:37:16 1190.012539 102.436492 BFGS: 82 09:37:16 1182.318021 101.655126 BFGS: 83 09:37:16 1174.867583 100.876999 BFGS: 84 09:37:16 1167.672112 100.102332 BFGS: 85 09:37:16 1160.737927 99.335516 BFGS: 86 09:37:16 1154.066474 98.578383 BFGS: 87 09:37:16 1147.657361 97.834361 BFGS: 88 09:37:17 1141.507694 97.106919 BFGS: 89 09:37:17 1135.612737 96.398325 BFGS: 90 09:37:17 1129.966709 95.711028 BFGS: 91 09:37:17 1124.562080 95.046355 BFGS: 92 09:37:17 1119.391331 94.405677 BFGS: 93 09:37:17 1114.446323 93.792054 BFGS: 94 09:37:17 1109.719102 93.204583 BFGS: 95 09:37:17 1105.201257 92.642612 BFGS: 96 09:37:17 1100.884221 92.106077 BFGS: 97 09:37:17 1096.759356 91.594506 BFGS: 98 09:37:17 1092.819248 91.106759 BFGS: 99 09:37:17 1089.054764 90.642025 BFGS: 100 09:37:17 1085.457469 90.201811 BFGS: 101 09:37:17 1082.018125 89.784408 BFGS: 102 09:37:17 1078.728827 89.387040 BFGS: 103 09:37:17 1075.580152 89.008925 BFGS: 104 09:37:17 1072.564883 88.648923 BFGS: 105 09:37:17 1069.673238 88.306012 BFGS: 106 09:37:17 1066.898979 87.979497 BFGS: 107 09:37:17 1064.232002 87.671315 BFGS: 108 09:37:17 1061.667866 87.377362 BFGS: 109 09:37:17 1059.195346 87.096563 BFGS: 110 09:37:17 1056.812100 86.827122 BFGS: 111 09:37:17 1054.504654 86.569915 BFGS: 112 09:37:17 1052.274022 86.322531 BFGS: 113 09:37:17 1050.103234 86.085518 BFGS: 114 09:37:17 1047.997559 85.855282 BFGS: 115 09:37:17 1045.937561 85.634117 BFGS: 116 09:37:17 1043.930483 85.418594 BFGS: 117 09:37:17 1041.960101 85.210841 BFGS: 118 09:37:17 1040.030080 85.008211 BFGS: 119 09:37:17 1038.129719 84.810900 BFGS: 120 09:37:17 1036.257871 84.617587 BFGS: 121 09:37:17 1034.407460 84.428072 BFGS: 122 09:37:17 1032.575087 84.241524 BFGS: 123 09:37:17 1030.755358 84.057980 BFGS: 124 09:37:17 1028.943983 83.876435 BFGS: 125 09:37:17 1027.135884 83.696815 BFGS: 126 09:37:17 1025.420924 83.530694 BFGS: 127 09:37:17 1023.810116 83.377653 BFGS: 128 09:37:17 1022.244000 83.231254 BFGS: 129 09:37:17 1020.674386 83.084541 BFGS: 130 09:37:17 1019.090902 82.936985 BFGS: 131 09:37:17 1017.495083 82.788313 BFGS: 132 09:37:17 1015.885706 82.638836 BFGS: 133 09:37:17 1014.263906 82.488438 BFGS: 134 09:37:17 1012.629037 82.337313 BFGS: 135 09:37:17 1010.981810 82.185410 BFGS: 136 09:37:17 1009.321884 82.033229 BFGS: 137 09:37:17 1007.649473 81.880990 BFGS: 138 09:37:17 1005.964196 81.728239 BFGS: 139 09:37:17 1004.266632 81.575073 BFGS: 140 09:37:17 1002.556800 81.421901 BFGS: 141 09:37:17 1000.834937 81.268178 BFGS: 142 09:37:17 999.101262 81.113922 BFGS: 143 09:37:17 997.356110 80.959131 BFGS: 144 09:37:17 995.599631 80.804202 BFGS: 145 09:37:17 993.831923 80.649869 BFGS: 146 09:37:17 992.053168 80.495894 BFGS: 147 09:37:17 990.263586 80.341862 BFGS: 148 09:37:17 988.463574 80.187104 BFGS: 149 09:37:17 986.653762 80.031598 BFGS: 150 09:37:17 984.834549 79.878127 BFGS: 151 09:37:17 983.006104 79.723878 BFGS: 152 09:37:17 981.169365 79.569563 BFGS: 153 09:37:17 979.324614 79.415397 BFGS: 154 09:37:17 977.472116 79.260126 BFGS: 155 09:37:17 975.612665 79.103713 BFGS: 156 09:37:17 973.746769 78.947108 BFGS: 157 09:37:17 971.874547 78.789096 BFGS: 158 09:37:17 969.996678 78.629572 BFGS: 159 09:37:17 968.113625 78.468455 BFGS: 160 09:37:17 966.225748 78.305832 BFGS: 161 09:37:17 964.333183 78.141596 BFGS: 162 09:37:17 962.436121 77.975545 BFGS: 163 09:37:17 960.534847 77.807660 BFGS: 164 09:37:17 958.629536 77.637903 BFGS: 165 09:37:17 956.720296 77.466326 BFGS: 166 09:37:17 954.807160 77.292999 BFGS: 167 09:37:17 952.890117 77.117980 BFGS: 168 09:37:18 950.969104 76.941222 BFGS: 169 09:37:18 949.044079 76.762525 BFGS: 170 09:37:18 947.115034 76.582218 BFGS: 171 09:37:18 945.181759 76.400697 BFGS: 172 09:37:18 943.243970 76.217241 BFGS: 173 09:37:18 941.301800 76.031890 BFGS: 174 09:37:18 939.355223 75.844672 BFGS: 175 09:37:18 937.404124 75.655611 BFGS: 176 09:37:18 935.448329 75.464729 BFGS: 177 09:37:18 933.487614 75.272041 BFGS: 178 09:37:18 931.521706 75.077584 BFGS: 179 09:37:18 929.550275 74.881433 BFGS: 180 09:37:18 927.572941 74.683473 BFGS: 181 09:37:18 925.589342 74.483710 BFGS: 182 09:37:18 923.599032 74.282143 BFGS: 183 09:37:18 921.601496 74.078875 BFGS: 184 09:37:18 919.596088 73.873901 BFGS: 185 09:37:18 917.582123 73.667127 BFGS: 186 09:37:18 915.558922 73.458519 BFGS: 187 09:37:18 913.525797 73.248048 BFGS: 188 09:37:18 911.482047 73.035693 BFGS: 189 09:37:18 909.426965 72.821434 BFGS: 190 09:37:18 907.359850 72.605380 BFGS: 191 09:37:18 905.279975 72.389552 BFGS: 192 09:37:18 903.186223 72.172248 BFGS: 193 09:37:18 901.078058 71.953108 BFGS: 194 09:37:18 898.955179 71.732141 BFGS: 195 09:37:18 896.817247 71.509365 BFGS: 196 09:37:18 894.663965 71.284806 BFGS: 197 09:37:18 892.495091 71.058502 BFGS: 198 09:37:18 890.310441 70.830503 BFGS: 199 09:37:18 888.109959 70.600869 BFGS: 200 09:37:18 885.893699 70.369663 BFGS: 201 09:37:18 883.661811 70.136957 BFGS: 202 09:37:18 881.414518 69.904947 BFGS: 203 09:37:18 879.163683 69.673313 BFGS: 204 09:37:18 876.929649 69.443732 BFGS: 205 09:37:19 874.711651 69.216525 BFGS: 206 09:37:19 872.508710 68.991959 BFGS: 207 09:37:19 870.319740 68.769193 BFGS: 208 09:37:19 868.143875 68.548210 BFGS: 209 09:37:19 865.980224 68.328876 BFGS: 210 09:37:19 863.827979 68.111103 BFGS: 211 09:37:19 861.686321 67.894796 BFGS: 212 09:37:19 859.554438 67.679868 BFGS: 213 09:37:19 857.431535 67.466365 BFGS: 214 09:37:19 855.316793 67.254053 BFGS: 215 09:37:19 853.209714 67.043826 BFGS: 216 09:37:19 851.108584 66.835441 BFGS: 217 09:37:19 849.012342 66.627969 BFGS: 218 09:37:19 846.920460 66.421333 BFGS: 219 09:37:19 844.832882 66.215440 BFGS: 220 09:37:19 842.749318 66.010789 BFGS: 221 09:37:19 840.669322 65.807205 BFGS: 222 09:37:19 838.592576 65.604458 BFGS: 223 09:37:19 836.518910 65.402186 BFGS: 224 09:37:19 834.447939 65.200297 BFGS: 225 09:37:19 832.379314 64.998724 BFGS: 226 09:37:19 830.312718 64.797403 BFGS: 227 09:37:19 828.247860 64.596275 BFGS: 228 09:37:19 826.184477 64.395284 BFGS: 229 09:37:19 824.122315 64.196054 BFGS: 230 09:37:19 822.060819 63.996894 BFGS: 231 09:37:19 819.999888 63.797707 BFGS: 232 09:37:19 817.939349 63.598522 BFGS: 233 09:37:19 815.879207 63.399242 BFGS: 234 09:37:19 813.819270 63.199828 BFGS: 235 09:37:19 811.759381 63.000238 BFGS: 236 09:37:19 809.699408 62.800432 BFGS: 237 09:37:19 807.639242 62.600374 BFGS: 238 09:37:19 805.578788 62.400038 BFGS: 239 09:37:19 803.517942 62.199427 BFGS: 240 09:37:19 801.456524 61.998438 BFGS: 241 09:37:19 799.394542 61.797062 BFGS: 242 09:37:19 797.331997 61.595650 BFGS: 243 09:37:19 795.268617 61.395993 BFGS: 244 09:37:20 793.203034 61.196649 BFGS: 245 09:37:20 791.135294 60.998067 BFGS: 246 09:37:20 789.065175 60.798991 BFGS: 247 09:37:20 786.992378 60.599331 BFGS: 248 09:37:20 784.917489 60.399054 BFGS: 249 09:37:20 782.840953 60.198226 BFGS: 250 09:37:20 780.763019 59.996848 BFGS: 251 09:37:20 778.683821 59.794926 BFGS: 252 09:37:20 776.603272 59.592532 BFGS: 253 09:37:20 774.520824 59.389534 BFGS: 254 09:37:20 772.436858 59.185967 BFGS: 255 09:37:20 770.351564 58.981800 BFGS: 256 09:37:20 768.265062 58.777024 BFGS: 257 09:37:20 766.177447 58.571700 BFGS: 258 09:37:20 764.088508 58.365875 BFGS: 259 09:37:20 761.997944 58.159561 BFGS: 260 09:37:20 759.905683 57.953686 BFGS: 261 09:37:20 757.811798 57.747200 BFGS: 262 09:37:20 755.716539 57.540049 BFGS: 263 09:37:20 753.620082 57.332228 BFGS: 264 09:37:20 751.522566 57.123976 BFGS: 265 09:37:20 749.424136 56.915287 BFGS: 266 09:37:20 747.324956 56.705944 BFGS: 267 09:37:20 745.225154 56.495965 BFGS: 268 09:37:20 743.124375 56.285306 BFGS: 269 09:37:20 741.022728 56.074293 BFGS: 270 09:37:20 738.920081 55.862918 BFGS: 271 09:37:20 736.816376 55.650831 BFGS: 272 09:37:20 734.712061 55.438094 BFGS: 273 09:37:20 732.607462 55.224737 BFGS: 274 09:37:20 730.502841 55.010786 BFGS: 275 09:37:20 728.398416 54.796472 BFGS: 276 09:37:20 726.294087 54.581611 BFGS: 277 09:37:21 724.190099 54.366239 BFGS: 278 09:37:21 722.086573 54.150306 BFGS: 279 09:37:21 719.983803 53.933849 BFGS: 280 09:37:21 717.882077 53.716906 BFGS: 281 09:37:21 715.781658 53.499510 BFGS: 282 09:37:21 713.682795 53.281693 BFGS: 283 09:37:21 711.585740 53.063488 BFGS: 284 09:37:21 709.490745 52.844929 BFGS: 285 09:37:21 707.398072 52.626053 BFGS: 286 09:37:21 705.307993 52.406900 BFGS: 287 09:37:21 703.220790 52.187511 BFGS: 288 09:37:21 701.136746 51.969458 BFGS: 289 09:37:21 699.055945 51.752907 BFGS: 290 09:37:21 696.978424 51.537514 BFGS: 291 09:37:21 694.903549 51.322150 BFGS: 292 09:37:21 692.832153 51.106735 BFGS: 293 09:37:21 690.764711 50.891321 BFGS: 294 09:37:21 688.701670 50.675971 BFGS: 295 09:37:21 686.643462 50.460755 BFGS: 296 09:37:21 684.590511 50.245746 BFGS: 297 09:37:21 682.543245 50.031021 BFGS: 298 09:37:21 680.502098 49.817004 BFGS: 299 09:37:21 678.466985 49.603662 BFGS: 300 09:37:21 676.438112 49.390769 BFGS: 301 09:37:21 674.416257 49.178467 BFGS: 302 09:37:21 672.402098 48.966870 BFGS: 303 09:37:21 670.396267 48.756549 BFGS: 304 09:37:21 668.398628 48.547436 BFGS: 305 09:37:21 666.409390 48.339227 BFGS: 306 09:37:21 664.429430 48.132802 BFGS: 307 09:37:21 662.458254 47.928123 BFGS: 308 09:37:21 660.495847 47.725714 BFGS: 309 09:37:21 658.541574 47.524223 BFGS: 310 09:37:21 656.597642 47.324902 BFGS: 311 09:37:21 654.663080 47.127129 BFGS: 312 09:37:21 652.738968 46.930638 BFGS: 313 09:37:21 650.827054 46.736047 BFGS: 314 09:37:21 648.926913 46.543168 BFGS: 315 09:37:21 647.039009 46.351808 BFGS: 316 09:37:21 645.164656 46.162095 BFGS: 317 09:37:21 643.304726 45.974113 BFGS: 318 09:37:21 641.459822 45.787917 BFGS: 319 09:37:21 639.630375 45.603544 BFGS: 320 09:37:21 637.816696 45.421145 BFGS: 321 09:37:21 636.018603 45.241067 BFGS: 322 09:37:21 634.234918 45.062648 BFGS: 323 09:37:21 632.466859 44.886003 BFGS: 324 09:37:21 630.714842 44.711161 BFGS: 325 09:37:21 628.978953 44.538117 BFGS: 326 09:37:21 627.259107 44.367207 BFGS: 327 09:37:21 625.553299 44.199219 BFGS: 328 09:37:22 623.852753 44.031839 BFGS: 329 09:37:22 622.162965 43.865658 BFGS: 330 09:37:22 620.486285 43.702427 BFGS: 331 09:37:22 618.817519 43.540871 BFGS: 332 09:37:22 617.157384 43.380646 BFGS: 333 09:37:22 615.505042 43.221307 BFGS: 334 09:37:22 613.863944 43.063193 BFGS: 335 09:37:22 612.234322 42.906323 BFGS: 336 09:37:22 610.615767 42.751949 BFGS: 337 09:37:22 609.004116 42.598551 BFGS: 338 09:37:22 607.400504 42.446652 BFGS: 339 09:37:22 605.803210 42.295434 BFGS: 340 09:37:22 604.214711 42.145138 BFGS: 341 09:37:22 602.634524 41.995712 BFGS: 342 09:37:22 601.061916 41.847083 BFGS: 343 09:37:22 599.496032 41.699753 BFGS: 344 09:37:22 597.933183 41.553286 BFGS: 345 09:37:22 596.373031 41.407100 BFGS: 346 09:37:22 594.816963 41.261354 BFGS: 347 09:37:22 593.263185 41.115888 BFGS: 348 09:37:22 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542.028908 36.367667 BFGS: 374 09:37:22 539.896958 36.169552 BFGS: 375 09:37:22 537.793518 35.974285 BFGS: 376 09:37:22 535.717742 35.781529 BFGS: 377 09:37:22 533.668656 35.591033 BFGS: 378 09:37:22 531.645065 35.403516 BFGS: 379 09:37:22 529.645240 35.218303 BFGS: 380 09:37:22 527.667815 35.035113 BFGS: 381 09:37:22 525.711491 34.853989 BFGS: 382 09:37:22 523.774916 34.674846 BFGS: 383 09:37:22 521.856824 34.498123 BFGS: 384 09:37:22 519.955984 34.323076 BFGS: 385 09:37:22 518.071343 34.149713 BFGS: 386 09:37:22 516.202065 33.977820 BFGS: 387 09:37:22 514.347381 33.807367 BFGS: 388 09:37:22 512.506568 33.638313 BFGS: 389 09:37:22 510.678960 33.470541 BFGS: 390 09:37:22 508.863924 33.303996 BFGS: 391 09:37:22 507.060886 33.138625 BFGS: 392 09:37:22 505.269323 32.974385 BFGS: 393 09:37:22 503.488737 32.813836 BFGS: 394 09:37:22 501.718736 32.654724 BFGS: 395 09:37:22 499.958899 32.496587 BFGS: 396 09:37:22 498.208865 32.339395 BFGS: 397 09:37:22 496.468308 32.183119 BFGS: 398 09:37:22 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BFGS: 1497 09:37:28 3.555573 0.708296 BFGS: 1498 09:37:28 3.524915 0.708053 BFGS: 1499 09:37:28 3.494438 0.707768 BFGS: 1500 09:37:28 3.464142 0.707440 BFGS: 1501 09:37:28 3.434026 0.707069 BFGS: 1502 09:37:28 3.404053 0.706661 BFGS: 1503 09:37:28 3.374212 0.706235 BFGS: 1504 09:37:28 3.344503 0.705788 BFGS: 1505 09:37:28 3.314929 0.705320 BFGS: 1506 09:37:28 3.285490 0.704828 BFGS: 1507 09:37:28 3.256188 0.704310 BFGS: 1508 09:37:28 3.227024 0.703764 BFGS: 1509 09:37:28 3.197998 0.703190 BFGS: 1510 09:37:28 3.169113 0.702585 BFGS: 1511 09:37:28 3.140370 0.701947 BFGS: 1512 09:37:28 3.111769 0.701276 BFGS: 1513 09:37:28 3.083312 0.700570 BFGS: 1514 09:37:28 3.054999 0.699827 BFGS: 1515 09:37:28 3.026833 0.699046 BFGS: 1516 09:37:28 2.998813 0.698226 BFGS: 1517 09:37:28 2.970941 0.697365 BFGS: 1518 09:37:28 2.943218 0.695900 BFGS: 1519 09:37:28 2.915635 0.693052 BFGS: 1520 09:37:28 2.888188 0.690184 BFGS: 1521 09:37:28 2.860879 0.687294 BFGS: 1522 09:37:28 2.833709 0.684381 BFGS: 1523 09:37:28 2.806680 0.681444 BFGS: 1524 09:37:28 2.779794 0.678482 BFGS: 1525 09:37:28 2.753051 0.675495 BFGS: 1526 09:37:28 2.726454 0.672480 BFGS: 1527 09:37:28 2.700002 0.669438 BFGS: 1528 09:37:28 2.673699 0.666368 BFGS: 1529 09:37:28 2.647544 0.663268 BFGS: 1530 09:37:28 2.621540 0.660138 BFGS: 1531 09:37:28 2.595688 0.656977 BFGS: 1532 09:37:28 2.569989 0.653784 BFGS: 1533 09:37:28 2.544444 0.650559 BFGS: 1534 09:37:28 2.519055 0.647300 BFGS: 1535 09:37:28 2.493822 0.644008 BFGS: 1536 09:37:28 2.468748 0.640681 BFGS: 1537 09:37:28 2.443832 0.637318 BFGS: 1538 09:37:28 2.419077 0.633920 BFGS: 1539 09:37:28 2.394484 0.630485 BFGS: 1540 09:37:28 2.370054 0.627014 BFGS: 1541 09:37:28 2.345787 0.623504 BFGS: 1542 09:37:28 2.321686 0.619957 BFGS: 1543 09:37:28 2.297751 0.616371 BFGS: 1544 09:37:28 2.273983 0.612745 BFGS: 1545 09:37:28 2.250383 0.609080 BFGS: 1546 09:37:28 2.226953 0.605375 BFGS: 1547 09:37:28 2.203694 0.601630 BFGS: 1548 09:37:28 2.180606 0.597843 BFGS: 1549 09:37:28 2.157690 0.594015 BFGS: 1550 09:37:28 2.134948 0.590145 BFGS: 1551 09:37:28 2.112381 0.586234 BFGS: 1552 09:37:28 2.089989 0.582280 BFGS: 1553 09:37:28 2.067774 0.581268 BFGS: 1554 09:37:28 2.045736 0.582640 BFGS: 1555 09:37:28 2.023877 0.583970 BFGS: 1556 09:37:28 2.002197 0.585259 BFGS: 1557 09:37:28 1.980697 0.586504 BFGS: 1558 09:37:28 1.959378 0.587707 BFGS: 1559 09:37:28 1.938241 0.588866 BFGS: 1560 09:37:28 1.917278 0.588580 BFGS: 1561 09:37:28 1.896478 0.587472 BFGS: 1562 09:37:28 1.875852 0.586328 BFGS: 1563 09:37:28 1.855397 0.585150 BFGS: 1564 09:37:28 1.835113 0.583938 BFGS: 1565 09:37:28 1.814999 0.582693 BFGS: 1566 09:37:28 1.795055 0.581415 BFGS: 1567 09:37:28 1.775280 0.580105 BFGS: 1568 09:37:29 1.755673 0.578764 BFGS: 1569 09:37:29 1.736233 0.577393 BFGS: 1570 09:37:29 1.716960 0.575991 BFGS: 1571 09:37:29 1.697853 0.574560 BFGS: 1572 09:37:29 1.678897 0.573099 BFGS: 1573 09:37:29 1.660054 0.571562 BFGS: 1574 09:37:29 1.641325 0.569929 BFGS: 1575 09:37:29 1.622708 0.568202 BFGS: 1576 09:37:29 1.604201 0.566388 BFGS: 1577 09:37:29 1.585803 0.564488 BFGS: 1578 09:37:29 1.567512 0.562508 BFGS: 1579 09:37:29 1.549327 0.560450 BFGS: 1580 09:37:29 1.531248 0.558318 BFGS: 1581 09:37:29 1.513272 0.556115 BFGS: 1582 09:37:29 1.495399 0.553844 BFGS: 1583 09:37:29 1.477629 0.551508 BFGS: 1584 09:37:29 1.459959 0.549110 BFGS: 1585 09:37:29 1.442391 0.546653 BFGS: 1586 09:37:29 1.424922 0.544140 BFGS: 1587 09:37:29 1.407552 0.541572 BFGS: 1588 09:37:29 1.390282 0.539130 BFGS: 1589 09:37:29 1.373110 0.541925 BFGS: 1590 09:37:29 1.356036 0.544765 BFGS: 1591 09:37:29 1.339060 0.547644 BFGS: 1592 09:37:29 1.322181 0.550561 BFGS: 1593 09:37:29 1.305400 0.553511 BFGS: 1594 09:37:29 1.288716 0.556491 BFGS: 1595 09:37:29 1.272130 0.559498 BFGS: 1596 09:37:29 1.255640 0.562528 BFGS: 1597 09:37:29 1.239248 0.565578 BFGS: 1598 09:37:29 1.222952 0.568646 BFGS: 1599 09:37:29 1.206754 0.571727 BFGS: 1600 09:37:29 1.190653 0.574820 BFGS: 1601 09:37:29 1.174649 0.577921 BFGS: 1602 09:37:29 1.158742 0.581028 BFGS: 1603 09:37:29 1.142934 0.584137 BFGS: 1604 09:37:29 1.127223 0.587246 BFGS: 1605 09:37:29 1.111610 0.590353 BFGS: 1606 09:37:29 1.096096 0.593454 BFGS: 1607 09:37:29 1.080680 0.596546 BFGS: 1608 09:37:29 1.065363 0.599629 BFGS: 1609 09:37:29 1.050146 0.602698 BFGS: 1610 09:37:29 1.035028 0.605751 BFGS: 1611 09:37:29 1.020011 0.608787 BFGS: 1612 09:37:29 1.005094 0.611802 BFGS: 1613 09:37:29 0.990277 0.614794 BFGS: 1614 09:37:29 0.975562 0.617761 BFGS: 1615 09:37:29 0.960949 0.620701 BFGS: 1616 09:37:29 0.946439 0.623610 BFGS: 1617 09:37:29 0.932031 0.626488 BFGS: 1618 09:37:29 0.917726 0.629331 BFGS: 1619 09:37:29 0.903525 0.632137 BFGS: 1620 09:37:29 0.889429 0.634905 BFGS: 1621 09:37:29 0.875438 0.637631 BFGS: 1622 09:37:29 0.861552 0.640314 BFGS: 1623 09:37:29 0.847774 0.641569 BFGS: 1624 09:37:29 0.834114 0.640721 BFGS: 1625 09:37:29 0.820576 0.639807 BFGS: 1626 09:37:29 0.807161 0.638824 BFGS: 1627 09:37:29 0.793870 0.637770 BFGS: 1628 09:37:29 0.780704 0.636644 BFGS: 1629 09:37:29 0.767663 0.635443 BFGS: 1630 09:37:29 0.754749 0.634165 BFGS: 1631 09:37:29 0.741962 0.632808 BFGS: 1632 09:37:29 0.729303 0.631371 BFGS: 1633 09:37:29 0.716773 0.629851 BFGS: 1634 09:37:29 0.704374 0.628246 BFGS: 1635 09:37:29 0.692105 0.626554 BFGS: 1636 09:37:29 0.679968 0.624773 BFGS: 1637 09:37:29 0.667965 0.622902 BFGS: 1638 09:37:29 0.656095 0.620937 BFGS: 1639 09:37:29 0.644360 0.618878 BFGS: 1640 09:37:29 0.632761 0.616723 BFGS: 1641 09:37:29 0.621299 0.614468 BFGS: 1642 09:37:29 0.609973 0.610717 BFGS: 1643 09:37:29 0.598773 0.604919 BFGS: 1644 09:37:29 0.587699 0.599035 BFGS: 1645 09:37:29 0.576753 0.593066 BFGS: 1646 09:37:29 0.565935 0.587009 BFGS: 1647 09:37:29 0.555245 0.580865 BFGS: 1648 09:37:29 0.544684 0.574632 BFGS: 1649 09:37:29 0.534252 0.568310 BFGS: 1650 09:37:29 0.523951 0.561897 BFGS: 1651 09:37:29 0.513780 0.555394 BFGS: 1652 09:37:29 0.503740 0.548799 BFGS: 1653 09:37:29 0.493832 0.542112 BFGS: 1654 09:37:29 0.484056 0.535332 BFGS: 1655 09:37:29 0.474414 0.528459 BFGS: 1656 09:37:29 0.464905 0.521491 BFGS: 1657 09:37:29 0.455531 0.514429 BFGS: 1658 09:37:29 0.446292 0.507272 BFGS: 1659 09:37:29 0.437188 0.500019 BFGS: 1660 09:37:29 0.428222 0.492670 BFGS: 1661 09:37:29 0.419393 0.485225 BFGS: 1662 09:37:29 0.410702 0.477682 BFGS: 1663 09:37:29 0.402150 0.470041 BFGS: 1664 09:37:29 0.393737 0.462303 BFGS: 1665 09:37:29 0.385465 0.454466 BFGS: 1666 09:37:29 0.377334 0.446531 BFGS: 1667 09:37:29 0.369345 0.438496 BFGS: 1668 09:37:29 0.361499 0.430362 BFGS: 1669 09:37:29 0.353796 0.422129 BFGS: 1670 09:37:29 0.346237 0.413796 BFGS: 1671 09:37:29 0.338812 0.405364 BFGS: 1672 09:37:29 0.331518 0.396842 BFGS: 1673 09:37:29 0.324356 0.388231 BFGS: 1674 09:37:29 0.317328 0.379529 BFGS: 1675 09:37:29 0.310433 0.370738 BFGS: 1676 09:37:29 0.303663 0.361214 BFGS: 1677 09:37:29 0.296998 0.351349 BFGS: 1678 09:37:29 0.290444 0.341473 BFGS: 1679 09:37:29 0.284000 0.331587 BFGS: 1680 09:37:29 0.277667 0.321696 BFGS: 1681 09:37:29 0.271443 0.311803 BFGS: 1682 09:37:29 0.265329 0.301915 BFGS: 1683 09:37:29 0.259324 0.292034 BFGS: 1684 09:37:29 0.253429 0.282168 BFGS: 1685 09:37:29 0.247643 0.272322 BFGS: 1686 09:37:29 0.241967 0.262503 BFGS: 1687 09:37:29 0.236431 0.252719 BFGS: 1688 09:37:29 0.231073 0.242893 BFGS: 1689 09:37:29 0.225887 0.233030 BFGS: 1690 09:37:29 0.220870 0.223144 BFGS: 1691 09:37:29 0.216016 0.213252 BFGS: 1692 09:37:29 0.211323 0.203373 BFGS: 1693 09:37:29 0.206786 0.193530 BFGS: 1694 09:37:29 0.202402 0.188436 BFGS: 1695 09:37:29 0.198167 0.185046 BFGS: 1696 09:37:29 0.194078 0.181673 BFGS: 1697 09:37:29 0.190131 0.178327 BFGS: 1698 09:37:29 0.186323 0.175017 BFGS: 1699 09:37:29 0.182651 0.171756 BFGS: 1700 09:37:29 0.179110 0.168557 BFGS: 1701 09:37:29 0.175698 0.165436 BFGS: 1702 09:37:29 0.172412 0.162409 BFGS: 1703 09:37:29 0.169249 0.159497 BFGS: 1704 09:37:29 0.166204 0.156719 BFGS: 1705 09:37:29 0.163276 0.154098 BFGS: 1706 09:37:29 0.160459 0.152661 BFGS: 1707 09:37:29 0.157751 0.155222 BFGS: 1708 09:37:29 0.155149 0.157651 BFGS: 1709 09:37:29 0.152648 0.159939 BFGS: 1710 09:37:29 0.150241 0.162078 BFGS: 1711 09:37:29 0.147918 0.164090 BFGS: 1712 09:37:29 0.145677 0.165985 BFGS: 1713 09:37:29 0.143515 0.167756 BFGS: 1714 09:37:29 0.141429 0.169398 BFGS: 1715 09:37:29 0.139416 0.170905 BFGS: 1716 09:37:29 0.137471 0.172272 BFGS: 1717 09:37:29 0.135592 0.173494 BFGS: 1718 09:37:29 0.133773 0.174566 BFGS: 1719 09:37:29 0.132012 0.175484 BFGS: 1720 09:37:29 0.130303 0.176242 BFGS: 1721 09:37:29 0.128641 0.176836 BFGS: 1722 09:37:29 0.127022 0.179631 BFGS: 1723 09:37:29 0.125441 0.188292 BFGS: 1724 09:37:30 0.123891 0.196879 BFGS: 1725 09:37:30 0.122368 0.205356 BFGS: 1726 09:37:30 0.120856 0.213694 BFGS: 1727 09:37:30 0.119356 0.221878 BFGS: 1728 09:37:30 0.117864 0.229889 BFGS: 1729 09:37:30 0.116376 0.237710 BFGS: 1730 09:37:30 0.114888 0.245325 BFGS: 1731 09:37:30 0.113396 0.252721 BFGS: 1732 09:37:30 0.111898 0.259886 BFGS: 1733 09:37:30 0.110389 0.266808 BFGS: 1734 09:37:30 0.108867 0.273480 BFGS: 1735 09:37:30 0.107328 0.279892 BFGS: 1736 09:37:30 0.105771 0.286037 BFGS: 1737 09:37:30 0.104193 0.291909 BFGS: 1738 09:37:30 0.102591 0.297501 BFGS: 1739 09:37:30 0.100963 0.302808 BFGS: 1740 09:37:30 0.099307 0.307826 BFGS: 1741 09:37:30 0.097622 0.312550 BFGS: 1742 09:37:30 0.095906 0.316975 BFGS: 1743 09:37:30 0.094157 0.321098 BFGS: 1744 09:37:30 0.092375 0.324915 BFGS: 1745 09:37:30 0.090558 0.328422 BFGS: 1746 09:37:30 0.088705 0.331615 BFGS: 1747 09:37:30 0.086810 0.331831 BFGS: 1748 09:37:30 0.084895 0.329931 BFGS: 1749 09:37:30 0.082991 0.327949 BFGS: 1750 09:37:30 0.081097 0.325883 BFGS: 1751 09:37:30 0.079208 0.322492 BFGS: 1752 09:37:30 0.077347 0.318655 BFGS: 1753 09:37:30 0.075524 0.314854 BFGS: 1754 09:37:30 0.073737 0.311086 BFGS: 1755 09:37:30 0.071985 0.307347 BFGS: 1756 09:37:30 0.070264 0.303633 BFGS: 1757 09:37:30 0.068574 0.299942 BFGS: 1758 09:37:30 0.066912 0.296270 BFGS: 1759 09:37:30 0.065278 0.292617 BFGS: 1760 09:37:30 0.063671 0.288978 BFGS: 1761 09:37:30 0.062089 0.285353 BFGS: 1762 09:37:30 0.060532 0.281739 BFGS: 1763 09:37:30 0.058998 0.278136 BFGS: 1764 09:37:30 0.057487 0.274541 BFGS: 1765 09:37:30 0.055999 0.270953 BFGS: 1766 09:37:30 0.054532 0.267372 BFGS: 1767 09:37:30 0.053087 0.263796 BFGS: 1768 09:37:30 0.051662 0.260223 BFGS: 1769 09:37:30 0.050257 0.256654 BFGS: 1770 09:37:30 0.048873 0.253087 BFGS: 1771 09:37:30 0.047508 0.249521 BFGS: 1772 09:37:30 0.046162 0.245956 BFGS: 1773 09:37:30 0.044836 0.242391 BFGS: 1774 09:37:30 0.043528 0.238825 BFGS: 1775 09:37:30 0.042239 0.235259 BFGS: 1776 09:37:30 0.040968 0.231691 BFGS: 1777 09:37:30 0.039715 0.228120 BFGS: 1778 09:37:30 0.038481 0.224548 BFGS: 1779 09:37:30 0.037265 0.220972 BFGS: 1780 09:37:30 0.036067 0.217393 BFGS: 1781 09:37:30 0.034886 0.213810 BFGS: 1782 09:37:30 0.033724 0.210224 BFGS: 1783 09:37:30 0.032579 0.206633 BFGS: 1784 09:37:30 0.031452 0.203037 BFGS: 1785 09:37:30 0.030344 0.199437 BFGS: 1786 09:37:30 0.029252 0.195832 BFGS: 1787 09:37:30 0.028179 0.192222 BFGS: 1788 09:37:30 0.027124 0.188607 BFGS: 1789 09:37:30 0.026087 0.184986 BFGS: 1790 09:37:30 0.025067 0.181360 BFGS: 1791 09:37:30 0.024066 0.177728 BFGS: 1792 09:37:30 0.023083 0.174090 BFGS: 1793 09:37:30 0.022119 0.170446 BFGS: 1794 09:37:30 0.021172 0.166796 BFGS: 1795 09:37:30 0.020245 0.163141 BFGS: 1796 09:37:30 0.019336 0.159479 BFGS: 1797 09:37:30 0.018445 0.155811 BFGS: 1798 09:37:30 0.017574 0.152136 BFGS: 1799 09:37:30 0.016722 0.148456 BFGS: 1800 09:37:30 0.015889 0.144769 BFGS: 1801 09:37:30 0.015075 0.141077 BFGS: 1802 09:37:30 0.014281 0.137378 BFGS: 1803 09:37:30 0.013507 0.133673 BFGS: 1804 09:37:30 0.012753 0.129961 BFGS: 1805 09:37:30 0.012019 0.126244 BFGS: 1806 09:37:30 0.011305 0.122520 BFGS: 1807 09:37:30 0.010611 0.118791 BFGS: 1808 09:37:30 0.009939 0.115055 BFGS: 1809 09:37:30 0.009287 0.111314 BFGS: 1810 09:37:30 0.008656 0.107567 BFGS: 1811 09:37:30 0.008047 0.103814 BFGS: 1812 09:37:30 0.007459 0.100056 BFGS: 1813 09:37:30 0.006893 0.096292 BFGS: 1814 09:37:30 0.006349 0.092522 BFGS: 1815 09:37:30 0.005827 0.088748 BFGS: 1816 09:37:30 0.005327 0.084968 BFGS: 1817 09:37:30 0.004851 0.081183 BFGS: 1818 09:37:30 0.004397 0.077393 BFGS: 1819 09:37:30 0.003966 0.073598 BFGS: 1820 09:37:30 0.003556 0.069797 BFGS: 1821 09:37:30 0.003168 0.065987 BFGS: 1822 09:37:30 0.002802 0.062168 BFGS: 1823 09:37:30 0.002457 0.058339 BFGS: 1824 09:37:30 0.002134 0.054501 BFGS: 1825 09:37:30 0.001833 0.050655 BFGS: 1826 09:37:30 0.001555 0.046799 BFGS: 1827 09:37:30 0.001299 0.042935 BFGS: 1828 09:37:30 0.001065 0.039062 BFGS: 1829 09:37:30 0.000855 0.035180 BFGS: 1830 09:37:30 0.000667 0.031290 BFGS: 1831 09:37:30 0.000503 0.027391 BFGS: 1832 09:37:30 0.000362 0.023484 BFGS: 1833 09:37:30 0.000244 0.019568 BFGS: 1834 09:37:30 0.000150 0.015642 BFGS: 1835 09:37:30 0.000080 0.011707 BFGS: 1836 09:37:30 0.000034 0.007761 BFGS: 1837 09:37:30 0.000008 0.003801 BFGS: 1838 09:37:30 0.000000 0.000000 Minimization converged after 1838 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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'] basis = [[7.76010296e-02 3.22667409e-31 9.34225963e-02] [9.22398970e-01 0.00000000e+00 9.06577404e-01] [5.77601030e-01 5.00000000e-01 9.34225963e-02] [4.22398970e-01 5.00000000e-01 9.06577404e-01] [6.83374619e-01 3.47487979e-31 8.25090448e-01] [3.16625381e-01 0.00000000e+00 1.74909552e-01] [1.83374619e-01 5.00000000e-01 8.25090448e-01] [8.16625381e-01 5.00000000e-01 1.74909552e-01] [3.41871141e-01 0.00000000e+00 6.31604816e-01] [6.58128859e-01 0.00000000e+00 3.68395184e-01] [8.41871141e-01 5.00000000e-01 6.31604816e-01] [1.58128859e-01 5.00000000e-01 3.68395184e-01] [9.22847529e-01 0.00000000e+00 3.76492245e-01] [7.71524705e-02 2.73026269e-31 6.23507755e-01] [4.22847529e-01 5.00000000e-01 3.76492245e-01] [5.77152471e-01 5.00000000e-01 6.23507755e-01]] cellpar = Cell([[5.006649363362044, -2.4619325679402986e-16, -35.8288050126547], [4.441970069669009e-16, 7.945636491953584, 7.997582611924125e-17], [22.541974634176096, -1.6481114997218599e-15, 0.8721313711732903]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0