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 15:22:55 2049.694005 213.129442 BFGS: 1 15:22:55 2015.490585 206.848133 BFGS: 2 15:22:55 1984.942903 203.873309 BFGS: 3 15:22:55 1960.973912 199.863414 BFGS: 4 15:22:55 1935.665005 197.247292 BFGS: 5 15:22:55 1909.503674 191.933731 BFGS: 6 15:22:55 1883.761890 187.959638 BFGS: 7 15:22:55 1858.917028 184.653769 BFGS: 8 15:22:55 1836.283974 180.638944 BFGS: 9 15:22:55 1815.117105 178.371465 BFGS: 10 15:22:55 1793.844727 173.808406 BFGS: 11 15:22:55 1773.665558 171.420808 BFGS: 12 15:22:55 1754.652422 168.855041 BFGS: 13 15:22:55 1736.451188 166.429551 BFGS: 14 15:22:55 1719.201184 164.128005 BFGS: 15 15:22:55 1702.814713 161.939538 BFGS: 16 15:22:55 1687.305827 159.867831 BFGS: 17 15:22:55 1672.629633 157.905595 BFGS: 18 15:22:55 1658.759718 156.047964 BFGS: 19 15:22:55 1645.656876 154.288255 BFGS: 20 15:22:55 1633.286606 152.624196 BFGS: 21 15:22:55 1621.607412 151.048039 BFGS: 22 15:22:55 1610.574681 149.553402 BFGS: 23 15:22:55 1600.150236 148.133598 BFGS: 24 15:22:55 1590.295370 146.783640 BFGS: 25 15:22:55 1580.975460 145.499214 BFGS: 26 15:22:55 1572.153090 144.275191 BFGS: 27 15:22:55 1563.790794 143.107213 BFGS: 28 15:22:55 1555.852212 141.990615 BFGS: 29 15:22:55 1548.301289 140.922489 BFGS: 30 15:22:55 1541.104171 139.899269 BFGS: 31 15:22:55 1534.223491 138.914796 BFGS: 32 15:22:55 1527.623623 137.964430 BFGS: 33 15:22:55 1521.271340 137.044550 BFGS: 34 15:22:55 1515.135722 136.151834 BFGS: 35 15:22:55 1509.187494 135.283448 BFGS: 36 15:22:55 1503.395985 134.437246 BFGS: 37 15:22:55 1497.729898 133.616060 BFGS: 38 15:22:55 1492.165653 132.810762 BFGS: 39 15:22:55 1486.670750 132.018176 BFGS: 40 15:22:55 1481.216640 131.366764 BFGS: 41 15:22:55 1475.778853 130.803246 BFGS: 42 15:22:55 1470.337830 130.227772 BFGS: 43 15:22:55 1464.878899 129.638917 BFGS: 44 15:22:55 1459.390961 129.035199 BFGS: 45 15:22:55 1453.864756 128.415309 BFGS: 46 15:22:55 1448.291716 127.777750 BFGS: 47 15:22:55 1442.663590 127.121296 BFGS: 48 15:22:55 1436.972203 126.444907 BFGS: 49 15:22:55 1431.208717 125.746192 BFGS: 50 15:22:55 1425.365500 125.027324 BFGS: 51 15:22:55 1419.437484 124.283610 BFGS: 52 15:22:55 1413.417960 123.515256 BFGS: 53 15:22:55 1407.300529 122.719775 BFGS: 54 15:22:55 1401.077920 121.899099 BFGS: 55 15:22:55 1394.744704 121.055686 BFGS: 56 15:22:55 1388.298849 120.185632 BFGS: 57 15:22:55 1381.734897 119.283667 BFGS: 58 15:22:55 1375.045857 118.351595 BFGS: 59 15:22:55 1368.225924 117.523199 BFGS: 60 15:22:55 1361.267861 116.850364 BFGS: 61 15:22:55 1354.167539 116.181437 BFGS: 62 15:22:55 1346.917136 115.520852 BFGS: 63 15:22:55 1339.517612 114.862790 BFGS: 64 15:22:55 1331.958664 114.209847 BFGS: 65 15:22:55 1324.249291 113.558903 BFGS: 66 15:22:55 1316.372779 112.912041 BFGS: 67 15:22:55 1308.356839 112.259462 BFGS: 68 15:22:55 1300.167696 111.615839 BFGS: 69 15:22:55 1291.876263 110.958098 BFGS: 70 15:22:55 1283.406743 110.321412 BFGS: 71 15:22:55 1274.895465 109.646799 BFGS: 72 15:22:55 1266.221612 109.003200 BFGS: 73 15:22:55 1257.568731 108.305987 BFGS: 74 15:22:55 1248.811568 107.637495 BFGS: 75 15:22:55 1240.123114 106.920350 BFGS: 76 15:22:55 1231.429643 106.213596 BFGS: 77 15:22:55 1222.854663 105.478652 BFGS: 78 15:22:55 1214.374869 104.741917 BFGS: 79 15:22:55 1206.066507 103.982750 BFGS: 80 15:22:55 1197.931745 103.216321 BFGS: 81 15:22:55 1190.012539 102.436492 BFGS: 82 15:22:55 1182.318021 101.655126 BFGS: 83 15:22:55 1174.867583 100.876999 BFGS: 84 15:22:55 1167.672112 100.102332 BFGS: 85 15:22:55 1160.737927 99.335516 BFGS: 86 15:22:55 1154.066474 98.578383 BFGS: 87 15:22:55 1147.657361 97.834361 BFGS: 88 15:22:55 1141.507694 97.106919 BFGS: 89 15:22:55 1135.612737 96.398325 BFGS: 90 15:22:55 1129.966709 95.711028 BFGS: 91 15:22:55 1124.562080 95.046355 BFGS: 92 15:22:55 1119.391331 94.405677 BFGS: 93 15:22:55 1114.446323 93.792054 BFGS: 94 15:22:56 1109.719102 93.204583 BFGS: 95 15:22:56 1105.201257 92.642612 BFGS: 96 15:22:56 1100.884221 92.106077 BFGS: 97 15:22:56 1096.759356 91.594506 BFGS: 98 15:22:56 1092.819248 91.106759 BFGS: 99 15:22:56 1089.054764 90.642025 BFGS: 100 15:22:56 1085.457469 90.201811 BFGS: 101 15:22:56 1082.018125 89.784408 BFGS: 102 15:22:56 1078.728827 89.387040 BFGS: 103 15:22:56 1075.580152 89.008925 BFGS: 104 15:22:56 1072.564883 88.648923 BFGS: 105 15:22:56 1069.673238 88.306012 BFGS: 106 15:22:56 1066.898979 87.979497 BFGS: 107 15:22:56 1064.232002 87.671315 BFGS: 108 15:22:56 1061.667866 87.377362 BFGS: 109 15:22:56 1059.195346 87.096563 BFGS: 110 15:22:56 1056.812100 86.827122 BFGS: 111 15:22:56 1054.504654 86.569915 BFGS: 112 15:22:56 1052.274022 86.322531 BFGS: 113 15:22:56 1050.103234 86.085518 BFGS: 114 15:22:56 1047.997559 85.855282 BFGS: 115 15:22:56 1045.937561 85.634117 BFGS: 116 15:22:56 1043.930483 85.418594 BFGS: 117 15:22:56 1041.960101 85.210841 BFGS: 118 15:22:56 1040.030080 85.008211 BFGS: 119 15:22:56 1038.129719 84.810900 BFGS: 120 15:22:56 1036.257871 84.617587 BFGS: 121 15:22:56 1034.407460 84.428072 BFGS: 122 15:22:56 1032.575087 84.241524 BFGS: 123 15:22:56 1030.755358 84.057980 BFGS: 124 15:22:56 1028.943983 83.876435 BFGS: 125 15:22:56 1027.135884 83.696815 BFGS: 126 15:22:56 1025.420924 83.530694 BFGS: 127 15:22:56 1023.810116 83.377653 BFGS: 128 15:22:56 1022.244000 83.231254 BFGS: 129 15:22:56 1020.674386 83.084541 BFGS: 130 15:22:56 1019.090902 82.936985 BFGS: 131 15:22:56 1017.495083 82.788313 BFGS: 132 15:22:56 1015.885706 82.638836 BFGS: 133 15:22:56 1014.263906 82.488438 BFGS: 134 15:22:56 1012.629037 82.337313 BFGS: 135 15:22:56 1010.981810 82.185410 BFGS: 136 15:22:56 1009.321884 82.033229 BFGS: 137 15:22:56 1007.649473 81.880990 BFGS: 138 15:22:56 1005.964196 81.728239 BFGS: 139 15:22:56 1004.266632 81.575073 BFGS: 140 15:22:56 1002.556800 81.421901 BFGS: 141 15:22:56 1000.834937 81.268178 BFGS: 142 15:22:56 999.101262 81.113922 BFGS: 143 15:22:56 997.356110 80.959131 BFGS: 144 15:22:56 995.599631 80.804202 BFGS: 145 15:22:56 993.831923 80.649869 BFGS: 146 15:22:56 992.053168 80.495894 BFGS: 147 15:22:56 990.263586 80.341862 BFGS: 148 15:22:56 988.463574 80.187104 BFGS: 149 15:22:56 986.653762 80.031598 BFGS: 150 15:22:56 984.834549 79.878127 BFGS: 151 15:22:56 983.006104 79.723878 BFGS: 152 15:22:56 981.169365 79.569563 BFGS: 153 15:22:56 979.324614 79.415397 BFGS: 154 15:22:56 977.472116 79.260126 BFGS: 155 15:22:56 975.612665 79.103713 BFGS: 156 15:22:56 973.746769 78.947108 BFGS: 157 15:22:56 971.874547 78.789096 BFGS: 158 15:22:56 969.996678 78.629572 BFGS: 159 15:22:56 968.113625 78.468455 BFGS: 160 15:22:56 966.225748 78.305832 BFGS: 161 15:22:56 964.333183 78.141596 BFGS: 162 15:22:56 962.436121 77.975545 BFGS: 163 15:22:56 960.534847 77.807660 BFGS: 164 15:22:56 958.629536 77.637903 BFGS: 165 15:22:56 956.720296 77.466326 BFGS: 166 15:22:56 954.807160 77.292999 BFGS: 167 15:22:56 952.890117 77.117980 BFGS: 168 15:22:56 950.969104 76.941222 BFGS: 169 15:22:56 949.044079 76.762525 BFGS: 170 15:22:56 947.115034 76.582218 BFGS: 171 15:22:56 945.181759 76.400697 BFGS: 172 15:22:56 943.243970 76.217241 BFGS: 173 15:22:56 941.301800 76.031890 BFGS: 174 15:22:56 939.355223 75.844672 BFGS: 175 15:22:56 937.404125 75.655611 BFGS: 176 15:22:56 935.448329 75.464729 BFGS: 177 15:22:56 933.487614 75.272041 BFGS: 178 15:22:56 931.521706 75.077584 BFGS: 179 15:22:56 929.550275 74.881433 BFGS: 180 15:22:56 927.572941 74.683473 BFGS: 181 15:22:56 925.589342 74.483710 BFGS: 182 15:22:56 923.599032 74.282143 BFGS: 183 15:22:56 921.601496 74.078875 BFGS: 184 15:22:56 919.596088 73.873901 BFGS: 185 15:22:56 917.582123 73.667127 BFGS: 186 15:22:56 915.558922 73.458519 BFGS: 187 15:22:56 913.525797 73.248048 BFGS: 188 15:22:56 911.482047 73.035693 BFGS: 189 15:22:56 909.426964 72.821434 BFGS: 190 15:22:56 907.359850 72.605380 BFGS: 191 15:22:56 905.279975 72.389552 BFGS: 192 15:22:56 903.186223 72.172248 BFGS: 193 15:22:56 901.078058 71.953108 BFGS: 194 15:22:56 898.955179 71.732141 BFGS: 195 15:22:56 896.817247 71.509365 BFGS: 196 15:22:56 894.663965 71.284806 BFGS: 197 15:22:56 892.495091 71.058502 BFGS: 198 15:22:56 890.310441 70.830503 BFGS: 199 15:22:56 888.109959 70.600869 BFGS: 200 15:22:56 885.893699 70.369663 BFGS: 201 15:22:56 883.661811 70.136957 BFGS: 202 15:22:56 881.414518 69.904947 BFGS: 203 15:22:56 879.163683 69.673313 BFGS: 204 15:22:56 876.929649 69.443732 BFGS: 205 15:22:56 874.711651 69.216525 BFGS: 206 15:22:56 872.508710 68.991959 BFGS: 207 15:22:56 870.319740 68.769193 BFGS: 208 15:22:56 868.143874 68.548210 BFGS: 209 15:22:56 865.980224 68.328876 BFGS: 210 15:22:56 863.827979 68.111103 BFGS: 211 15:22:56 861.686321 67.894796 BFGS: 212 15:22:56 859.554437 67.679868 BFGS: 213 15:22:56 857.431535 67.466365 BFGS: 214 15:22:56 855.316793 67.254053 BFGS: 215 15:22:56 853.209714 67.043826 BFGS: 216 15:22:56 851.108584 66.835441 BFGS: 217 15:22:56 849.012342 66.627969 BFGS: 218 15:22:56 846.920460 66.421333 BFGS: 219 15:22:56 844.832882 66.215439 BFGS: 220 15:22:56 842.749318 66.010789 BFGS: 221 15:22:56 840.669322 65.807205 BFGS: 222 15:22:56 838.592576 65.604458 BFGS: 223 15:22:56 836.518909 65.402186 BFGS: 224 15:22:56 834.447939 65.200297 BFGS: 225 15:22:56 832.379314 64.998724 BFGS: 226 15:22:56 830.312718 64.797403 BFGS: 227 15:22:56 828.247860 64.596275 BFGS: 228 15:22:56 826.184477 64.395284 BFGS: 229 15:22:56 824.122315 64.196054 BFGS: 230 15:22:56 822.060819 63.996894 BFGS: 231 15:22:56 819.999888 63.797707 BFGS: 232 15:22:56 817.939349 63.598522 BFGS: 233 15:22:56 815.879207 63.399242 BFGS: 234 15:22:56 813.819270 63.199828 BFGS: 235 15:22:56 811.759380 63.000238 BFGS: 236 15:22:56 809.699408 62.800432 BFGS: 237 15:22:56 807.639242 62.600374 BFGS: 238 15:22:56 805.578788 62.400038 BFGS: 239 15:22:56 803.517942 62.199427 BFGS: 240 15:22:56 801.456523 61.998438 BFGS: 241 15:22:56 799.394542 61.797061 BFGS: 242 15:22:56 797.331997 61.595650 BFGS: 243 15:22:56 795.268617 61.395993 BFGS: 244 15:22:56 793.203034 61.196649 BFGS: 245 15:22:56 791.135294 60.998067 BFGS: 246 15:22:56 789.065175 60.798991 BFGS: 247 15:22:56 786.992378 60.599331 BFGS: 248 15:22:56 784.917489 60.399054 BFGS: 249 15:22:56 782.840952 60.198226 BFGS: 250 15:22:56 780.763019 59.996848 BFGS: 251 15:22:56 778.683821 59.794926 BFGS: 252 15:22:56 776.603271 59.592532 BFGS: 253 15:22:56 774.520824 59.389534 BFGS: 254 15:22:56 772.436858 59.185967 BFGS: 255 15:22:56 770.351563 58.981800 BFGS: 256 15:22:56 768.265062 58.777024 BFGS: 257 15:22:56 766.177447 58.571700 BFGS: 258 15:22:56 764.088507 58.365875 BFGS: 259 15:22:56 761.997944 58.159561 BFGS: 260 15:22:57 759.905683 57.953686 BFGS: 261 15:22:57 757.811798 57.747200 BFGS: 262 15:22:57 755.716539 57.540048 BFGS: 263 15:22:57 753.620082 57.332228 BFGS: 264 15:22:57 751.522566 57.123976 BFGS: 265 15:22:57 749.424136 56.915287 BFGS: 266 15:22:57 747.324956 56.705944 BFGS: 267 15:22:57 745.225154 56.495965 BFGS: 268 15:22:57 743.124374 56.285306 BFGS: 269 15:22:57 741.022727 56.074292 BFGS: 270 15:22:57 738.920081 55.862917 BFGS: 271 15:22:57 736.816376 55.650831 BFGS: 272 15:22:57 734.712060 55.438093 BFGS: 273 15:22:57 732.607462 55.224737 BFGS: 274 15:22:57 730.502841 55.010785 BFGS: 275 15:22:57 728.398415 54.796471 BFGS: 276 15:22:57 726.294086 54.581611 BFGS: 277 15:22:57 724.190099 54.366239 BFGS: 278 15:22:57 722.086573 54.150306 BFGS: 279 15:22:57 719.983802 53.933849 BFGS: 280 15:22:57 717.882077 53.716906 BFGS: 281 15:22:57 715.781657 53.499510 BFGS: 282 15:22:57 713.682795 53.281693 BFGS: 283 15:22:57 711.585739 53.063488 BFGS: 284 15:22:57 709.490744 52.844929 BFGS: 285 15:22:57 707.398071 52.626053 BFGS: 286 15:22:57 705.307992 52.406899 BFGS: 287 15:22:57 703.220789 52.187511 BFGS: 288 15:22:57 701.136745 51.969458 BFGS: 289 15:22:57 699.055945 51.752906 BFGS: 290 15:22:57 696.978423 51.537514 BFGS: 291 15:22:57 694.903548 51.322149 BFGS: 292 15:22:57 692.832153 51.106735 BFGS: 293 15:22:57 690.764710 50.891321 BFGS: 294 15:22:57 688.701670 50.675970 BFGS: 295 15:22:57 686.643461 50.460754 BFGS: 296 15:22:57 684.590510 50.245746 BFGS: 297 15:22:57 682.543244 50.031021 BFGS: 298 15:22:57 680.502097 49.817004 BFGS: 299 15:22:57 678.466985 49.603662 BFGS: 300 15:22:57 676.438112 49.390769 BFGS: 301 15:22:57 674.416256 49.178466 BFGS: 302 15:22:57 672.402097 48.966870 BFGS: 303 15:22:57 670.396266 48.756548 BFGS: 304 15:22:57 668.398627 48.547436 BFGS: 305 15:22:57 666.409390 48.339227 BFGS: 306 15:22:57 664.429429 48.132802 BFGS: 307 15:22:57 662.458253 47.928123 BFGS: 308 15:22:57 660.495846 47.725714 BFGS: 309 15:22:57 658.541573 47.524223 BFGS: 310 15:22:57 656.597641 47.324902 BFGS: 311 15:22:57 654.663079 47.127129 BFGS: 312 15:22:57 652.738967 46.930638 BFGS: 313 15:22:57 650.827054 46.736047 BFGS: 314 15:22:57 648.926912 46.543168 BFGS: 315 15:22:57 647.039008 46.351807 BFGS: 316 15:22:57 645.164655 46.162095 BFGS: 317 15:22:57 643.304725 45.974113 BFGS: 318 15:22:57 641.459821 45.787917 BFGS: 319 15:22:57 639.630374 45.603544 BFGS: 320 15:22:57 637.816695 45.421145 BFGS: 321 15:22:57 636.018602 45.241066 BFGS: 322 15:22:57 634.234918 45.062648 BFGS: 323 15:22:57 632.466858 44.886003 BFGS: 324 15:22:57 630.714841 44.711161 BFGS: 325 15:22:57 628.978952 44.538117 BFGS: 326 15:22:57 627.259107 44.367207 BFGS: 327 15:22:57 625.553298 44.199219 BFGS: 328 15:22:57 623.852753 44.031839 BFGS: 329 15:22:57 622.162964 43.865658 BFGS: 330 15:22:57 620.486285 43.702427 BFGS: 331 15:22:57 618.817518 43.540871 BFGS: 332 15:22:57 617.157383 43.380646 BFGS: 333 15:22:57 615.505042 43.221307 BFGS: 334 15:22:57 613.863944 43.063193 BFGS: 335 15:22:57 612.234321 42.906323 BFGS: 336 15:22:57 610.615766 42.751949 BFGS: 337 15:22:57 609.004116 42.598551 BFGS: 338 15:22:57 607.400504 42.446652 BFGS: 339 15:22:57 605.803210 42.295434 BFGS: 340 15:22:57 604.214711 42.145138 BFGS: 341 15:22:57 602.634524 41.995712 BFGS: 342 15:22:57 601.061915 41.847083 BFGS: 343 15:22:57 599.496032 41.699753 BFGS: 344 15:22:57 597.933183 41.553286 BFGS: 345 15:22:57 596.373031 41.407100 BFGS: 346 15:22:57 594.816963 41.261354 BFGS: 347 15:22:57 593.263184 41.115888 BFGS: 348 15:22:57 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15:23:00 123.220349 6.974634 BFGS: 801 15:23:00 122.756987 6.946140 BFGS: 802 15:23:00 122.295338 6.917733 BFGS: 803 15:23:00 121.835385 6.889409 BFGS: 804 15:23:00 121.377114 6.861168 BFGS: 805 15:23:00 120.920501 6.833095 BFGS: 806 15:23:00 120.465571 6.805202 BFGS: 807 15:23:00 120.012411 6.777398 BFGS: 808 15:23:00 119.561005 6.749684 BFGS: 809 15:23:00 119.111336 6.722058 BFGS: 810 15:23:00 118.663390 6.694519 BFGS: 811 15:23:00 118.217151 6.667066 BFGS: 812 15:23:00 117.772606 6.639699 BFGS: 813 15:23:00 117.329741 6.612416 BFGS: 814 15:23:00 116.888543 6.585216 BFGS: 815 15:23:00 116.449002 6.558099 BFGS: 816 15:23:00 116.011104 6.531064 BFGS: 817 15:23:00 115.574839 6.504110 BFGS: 818 15:23:00 115.140195 6.477236 BFGS: 819 15:23:00 114.707163 6.450440 BFGS: 820 15:23:00 114.275732 6.423723 BFGS: 821 15:23:00 113.845892 6.397084 BFGS: 822 15:23:00 113.417633 6.370521 BFGS: 823 15:23:00 112.990947 6.344035 BFGS: 824 15:23:00 112.565825 6.317623 BFGS: 825 15:23:00 112.142257 6.291286 BFGS: 826 15:23:00 111.720235 6.265022 BFGS: 827 15:23:00 111.299750 6.238831 BFGS: 828 15:23:00 110.880795 6.212712 BFGS: 829 15:23:00 110.463362 6.186665 BFGS: 830 15:23:00 110.047442 6.160689 BFGS: 831 15:23:00 109.633028 6.134782 BFGS: 832 15:23:00 109.220112 6.108945 BFGS: 833 15:23:00 108.808688 6.083176 BFGS: 834 15:23:00 108.398748 6.057476 BFGS: 835 15:23:00 107.990286 6.031843 BFGS: 836 15:23:00 107.583293 6.006276 BFGS: 837 15:23:00 107.177764 5.980776 BFGS: 838 15:23:00 106.773690 5.955704 BFGS: 839 15:23:00 106.371090 5.931256 BFGS: 840 15:23:00 105.970024 5.906881 BFGS: 841 15:23:00 105.570480 5.882579 BFGS: 842 15:23:00 105.172444 5.858347 BFGS: 843 15:23:00 104.775905 5.834185 BFGS: 844 15:23:00 104.380851 5.810091 BFGS: 845 15:23:00 103.987273 5.786065 BFGS: 846 15:23:00 103.595161 5.762114 BFGS: 847 15:23:00 103.204480 5.738302 BFGS: 848 15:23:00 102.815095 5.714543 BFGS: 849 15:23:00 102.427010 5.690836 BFGS: 850 15:23:00 102.040225 5.667182 BFGS: 851 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BFGS: 1497 15:23:03 3.555548 0.708293 BFGS: 1498 15:23:03 3.524891 0.708050 BFGS: 1499 15:23:03 3.494414 0.707765 BFGS: 1500 15:23:03 3.464118 0.707437 BFGS: 1501 15:23:03 3.434002 0.707065 BFGS: 1502 15:23:03 3.404029 0.706657 BFGS: 1503 15:23:03 3.374188 0.706231 BFGS: 1504 15:23:03 3.344479 0.705785 BFGS: 1505 15:23:03 3.314905 0.705317 BFGS: 1506 15:23:03 3.285466 0.704824 BFGS: 1507 15:23:03 3.256164 0.704306 BFGS: 1508 15:23:03 3.227000 0.703761 BFGS: 1509 15:23:03 3.197974 0.703186 BFGS: 1510 15:23:03 3.169090 0.702581 BFGS: 1511 15:23:03 3.140346 0.701944 BFGS: 1512 15:23:03 3.111745 0.701272 BFGS: 1513 15:23:03 3.083288 0.700566 BFGS: 1514 15:23:03 3.054976 0.699823 BFGS: 1515 15:23:03 3.026809 0.699042 BFGS: 1516 15:23:03 2.998790 0.698222 BFGS: 1517 15:23:03 2.970918 0.697361 BFGS: 1518 15:23:03 2.943195 0.695897 BFGS: 1519 15:23:03 2.915611 0.693049 BFGS: 1520 15:23:03 2.888164 0.690180 BFGS: 1521 15:23:03 2.860855 0.687290 BFGS: 1522 15:23:03 2.833686 0.684377 BFGS: 1523 15:23:03 2.806657 0.681440 BFGS: 1524 15:23:03 2.779771 0.678478 BFGS: 1525 15:23:03 2.753028 0.675490 BFGS: 1526 15:23:03 2.726431 0.672476 BFGS: 1527 15:23:03 2.699980 0.669434 BFGS: 1528 15:23:03 2.673676 0.666363 BFGS: 1529 15:23:03 2.647522 0.663263 BFGS: 1530 15:23:03 2.621518 0.660133 BFGS: 1531 15:23:03 2.595666 0.656972 BFGS: 1532 15:23:03 2.569967 0.653779 BFGS: 1533 15:23:03 2.544422 0.650553 BFGS: 1534 15:23:03 2.519033 0.647295 BFGS: 1535 15:23:03 2.493800 0.644002 BFGS: 1536 15:23:03 2.468726 0.640675 BFGS: 1537 15:23:03 2.443811 0.637312 BFGS: 1538 15:23:03 2.419056 0.633914 BFGS: 1539 15:23:03 2.394463 0.630479 BFGS: 1540 15:23:03 2.370033 0.627007 BFGS: 1541 15:23:03 2.345767 0.623498 BFGS: 1542 15:23:03 2.321665 0.619950 BFGS: 1543 15:23:03 2.297730 0.616364 BFGS: 1544 15:23:03 2.273963 0.612738 BFGS: 1545 15:23:03 2.250363 0.609073 BFGS: 1546 15:23:03 2.226934 0.605368 BFGS: 1547 15:23:03 2.203674 0.601622 BFGS: 1548 15:23:03 2.180586 0.597836 BFGS: 1549 15:23:03 2.157671 0.594007 BFGS: 1550 15:23:03 2.134929 0.590138 BFGS: 1551 15:23:03 2.112362 0.586226 BFGS: 1552 15:23:03 2.089971 0.582271 BFGS: 1553 15:23:03 2.067756 0.581270 BFGS: 1554 15:23:03 2.045718 0.582642 BFGS: 1555 15:23:03 2.023859 0.583972 BFGS: 1556 15:23:03 2.002179 0.585260 BFGS: 1557 15:23:03 1.980679 0.586506 BFGS: 1558 15:23:03 1.959361 0.587709 BFGS: 1559 15:23:03 1.938224 0.588868 BFGS: 1560 15:23:03 1.917261 0.588574 BFGS: 1561 15:23:03 1.896462 0.587466 BFGS: 1562 15:23:03 1.875835 0.586322 BFGS: 1563 15:23:03 1.855380 0.585144 BFGS: 1564 15:23:03 1.835097 0.583932 BFGS: 1565 15:23:03 1.814983 0.582686 BFGS: 1566 15:23:03 1.795039 0.581409 BFGS: 1567 15:23:03 1.775264 0.580099 BFGS: 1568 15:23:03 1.755657 0.578758 BFGS: 1569 15:23:03 1.736218 0.577386 BFGS: 1570 15:23:03 1.716945 0.575984 BFGS: 1571 15:23:03 1.697839 0.574553 BFGS: 1572 15:23:03 1.678883 0.573092 BFGS: 1573 15:23:03 1.660039 0.571555 BFGS: 1574 15:23:04 1.641310 0.569921 BFGS: 1575 15:23:04 1.622693 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BFGS: 1602 15:23:04 1.158728 0.581051 BFGS: 1603 15:23:04 1.142919 0.584160 BFGS: 1604 15:23:04 1.127209 0.587269 BFGS: 1605 15:23:04 1.111596 0.590376 BFGS: 1606 15:23:04 1.096082 0.593476 BFGS: 1607 15:23:04 1.080666 0.596569 BFGS: 1608 15:23:04 1.065349 0.599652 BFGS: 1609 15:23:04 1.050132 0.602721 BFGS: 1610 15:23:04 1.035014 0.605774 BFGS: 1611 15:23:04 1.019996 0.608810 BFGS: 1612 15:23:04 1.005079 0.611825 BFGS: 1613 15:23:04 0.990263 0.614817 BFGS: 1614 15:23:04 0.975548 0.617784 BFGS: 1615 15:23:04 0.960935 0.620723 BFGS: 1616 15:23:04 0.946425 0.623633 BFGS: 1617 15:23:04 0.932017 0.626510 BFGS: 1618 15:23:04 0.917712 0.629353 BFGS: 1619 15:23:04 0.903512 0.632159 BFGS: 1620 15:23:04 0.889415 0.634927 BFGS: 1621 15:23:04 0.875424 0.637653 BFGS: 1622 15:23:04 0.861538 0.640336 BFGS: 1623 15:23:04 0.847760 0.641572 BFGS: 1624 15:23:04 0.834100 0.640724 BFGS: 1625 15:23:04 0.820562 0.639810 BFGS: 1626 15:23:04 0.807148 0.638827 BFGS: 1627 15:23:04 0.793857 0.637773 BFGS: 1628 15:23:04 0.780691 0.636647 BFGS: 1629 15:23:04 0.767650 0.635445 BFGS: 1630 15:23:04 0.754736 0.634167 BFGS: 1631 15:23:04 0.741949 0.632810 BFGS: 1632 15:23:04 0.729290 0.631373 BFGS: 1633 15:23:04 0.716761 0.629852 BFGS: 1634 15:23:04 0.704361 0.628247 BFGS: 1635 15:23:04 0.692093 0.626555 BFGS: 1636 15:23:04 0.679957 0.624774 BFGS: 1637 15:23:04 0.667953 0.622902 BFGS: 1638 15:23:04 0.656084 0.620937 BFGS: 1639 15:23:04 0.644349 0.618878 BFGS: 1640 15:23:04 0.632750 0.616722 BFGS: 1641 15:23:04 0.621288 0.614467 BFGS: 1642 15:23:04 0.609962 0.610707 BFGS: 1643 15:23:04 0.598762 0.604909 BFGS: 1644 15:23:04 0.587689 0.599025 BFGS: 1645 15:23:04 0.576743 0.593055 BFGS: 1646 15:23:04 0.565925 0.586999 BFGS: 1647 15:23:04 0.555235 0.580854 BFGS: 1648 15:23:04 0.544674 0.574621 BFGS: 1649 15:23:04 0.534243 0.568298 BFGS: 1650 15:23:04 0.523941 0.561885 BFGS: 1651 15:23:04 0.513771 0.555381 BFGS: 1652 15:23:04 0.503731 0.548786 BFGS: 1653 15:23:04 0.493823 0.542099 BFGS: 1654 15:23:04 0.484048 0.535319 BFGS: 1655 15:23:04 0.474405 0.528445 BFGS: 1656 15:23:04 0.464897 0.521477 BFGS: 1657 15:23:04 0.455523 0.514415 BFGS: 1658 15:23:04 0.446284 0.507258 BFGS: 1659 15:23:04 0.437181 0.500004 BFGS: 1660 15:23:04 0.428215 0.492655 BFGS: 1661 15:23:04 0.419386 0.485209 BFGS: 1662 15:23:04 0.410695 0.477666 BFGS: 1663 15:23:04 0.402143 0.470025 BFGS: 1664 15:23:04 0.393731 0.462286 BFGS: 1665 15:23:04 0.385459 0.454449 BFGS: 1666 15:23:04 0.377328 0.446513 BFGS: 1667 15:23:04 0.369339 0.438478 BFGS: 1668 15:23:04 0.361493 0.430344 BFGS: 1669 15:23:04 0.353791 0.422110 BFGS: 1670 15:23:04 0.346232 0.413777 BFGS: 1671 15:23:04 0.338807 0.405345 BFGS: 1672 15:23:04 0.331513 0.396823 BFGS: 1673 15:23:04 0.324352 0.388211 BFGS: 1674 15:23:04 0.317324 0.379509 BFGS: 1675 15:23:04 0.310430 0.370717 BFGS: 1676 15:23:04 0.303659 0.361190 BFGS: 1677 15:23:04 0.296995 0.351325 BFGS: 1678 15:23:04 0.290441 0.341449 BFGS: 1679 15:23:04 0.283997 0.331563 BFGS: 1680 15:23:04 0.277663 0.321672 BFGS: 1681 15:23:04 0.271440 0.311780 BFGS: 1682 15:23:04 0.265326 0.301891 BFGS: 1683 15:23:04 0.259322 0.292011 BFGS: 1684 15:23:04 0.253427 0.282145 BFGS: 1685 15:23:04 0.247641 0.272299 BFGS: 1686 15:23:04 0.241965 0.262480 BFGS: 1687 15:23:04 0.236430 0.252696 BFGS: 1688 15:23:04 0.231072 0.242870 BFGS: 1689 15:23:04 0.225887 0.233007 BFGS: 1690 15:23:04 0.220869 0.223120 BFGS: 1691 15:23:04 0.216016 0.213228 BFGS: 1692 15:23:04 0.211324 0.203349 BFGS: 1693 15:23:04 0.206787 0.193506 BFGS: 1694 15:23:04 0.202404 0.188425 BFGS: 1695 15:23:04 0.198169 0.185036 BFGS: 1696 15:23:04 0.194081 0.181663 BFGS: 1697 15:23:04 0.190134 0.178317 BFGS: 1698 15:23:04 0.186326 0.175008 BFGS: 1699 15:23:04 0.182654 0.171747 BFGS: 1700 15:23:04 0.179114 0.168548 BFGS: 1701 15:23:04 0.175702 0.165427 BFGS: 1702 15:23:04 0.172417 0.162401 BFGS: 1703 15:23:04 0.169253 0.159489 BFGS: 1704 15:23:04 0.166209 0.156712 BFGS: 1705 15:23:04 0.163280 0.154092 BFGS: 1706 15:23:04 0.160464 0.152685 BFGS: 1707 15:23:04 0.157756 0.155245 BFGS: 1708 15:23:04 0.155154 0.157674 BFGS: 1709 15:23:04 0.152653 0.159962 BFGS: 1710 15:23:04 0.150247 0.162100 BFGS: 1711 15:23:04 0.147924 0.164111 BFGS: 1712 15:23:04 0.145683 0.166005 BFGS: 1713 15:23:04 0.143521 0.167775 BFGS: 1714 15:23:04 0.141435 0.169416 BFGS: 1715 15:23:04 0.139422 0.170923 BFGS: 1716 15:23:04 0.137477 0.172289 BFGS: 1717 15:23:04 0.135598 0.173511 BFGS: 1718 15:23:04 0.133780 0.174582 BFGS: 1719 15:23:04 0.132018 0.175499 BFGS: 1720 15:23:04 0.130309 0.176256 BFGS: 1721 15:23:04 0.128648 0.176849 BFGS: 1722 15:23:04 0.127029 0.179659 BFGS: 1723 15:23:04 0.125447 0.188320 BFGS: 1724 15:23:04 0.123897 0.196906 BFGS: 1725 15:23:04 0.122374 0.205383 BFGS: 1726 15:23:04 0.120862 0.213720 BFGS: 1727 15:23:04 0.119363 0.221904 BFGS: 1728 15:23:04 0.117870 0.229915 BFGS: 1729 15:23:04 0.116382 0.237735 BFGS: 1730 15:23:04 0.114894 0.245349 BFGS: 1731 15:23:04 0.113402 0.252745 BFGS: 1732 15:23:04 0.111903 0.259909 BFGS: 1733 15:23:04 0.110394 0.266831 BFGS: 1734 15:23:04 0.108872 0.273502 BFGS: 1735 15:23:04 0.107334 0.279913 BFGS: 1736 15:23:04 0.105776 0.286058 BFGS: 1737 15:23:04 0.104198 0.291929 BFGS: 1738 15:23:04 0.102595 0.297520 BFGS: 1739 15:23:04 0.100967 0.302827 BFGS: 1740 15:23:04 0.099312 0.307844 BFGS: 1741 15:23:04 0.097626 0.312567 BFGS: 1742 15:23:04 0.095910 0.316992 BFGS: 1743 15:23:04 0.094162 0.321114 BFGS: 1744 15:23:04 0.092379 0.324931 BFGS: 1745 15:23:04 0.090562 0.328437 BFGS: 1746 15:23:04 0.088709 0.331630 BFGS: 1747 15:23:04 0.086814 0.331839 BFGS: 1748 15:23:04 0.084899 0.329939 BFGS: 1749 15:23:04 0.082994 0.327957 BFGS: 1750 15:23:04 0.081100 0.325891 BFGS: 1751 15:23:04 0.079211 0.322496 BFGS: 1752 15:23:04 0.077350 0.318659 BFGS: 1753 15:23:04 0.075527 0.314859 BFGS: 1754 15:23:04 0.073740 0.311091 BFGS: 1755 15:23:04 0.071988 0.307352 BFGS: 1756 15:23:04 0.070267 0.303639 BFGS: 1757 15:23:04 0.068576 0.299948 BFGS: 1758 15:23:04 0.066915 0.296276 BFGS: 1759 15:23:04 0.065281 0.292623 BFGS: 1760 15:23:04 0.063674 0.288984 BFGS: 1761 15:23:04 0.062092 0.285359 BFGS: 1762 15:23:04 0.060534 0.281746 BFGS: 1763 15:23:04 0.059001 0.278142 BFGS: 1764 15:23:04 0.057490 0.274548 BFGS: 1765 15:23:04 0.056001 0.270960 BFGS: 1766 15:23:04 0.054535 0.267379 BFGS: 1767 15:23:04 0.053089 0.263802 BFGS: 1768 15:23:04 0.051664 0.260230 BFGS: 1769 15:23:04 0.050260 0.256660 BFGS: 1770 15:23:04 0.048875 0.253093 BFGS: 1771 15:23:04 0.047510 0.249528 BFGS: 1772 15:23:04 0.046164 0.245963 BFGS: 1773 15:23:04 0.044837 0.242398 BFGS: 1774 15:23:04 0.043530 0.238832 BFGS: 1775 15:23:04 0.042240 0.235266 BFGS: 1776 15:23:04 0.040970 0.231697 BFGS: 1777 15:23:04 0.039717 0.228127 BFGS: 1778 15:23:04 0.038483 0.224554 BFGS: 1779 15:23:04 0.037266 0.220978 BFGS: 1780 15:23:04 0.036068 0.217399 BFGS: 1781 15:23:04 0.034888 0.213817 BFGS: 1782 15:23:04 0.033725 0.210230 BFGS: 1783 15:23:04 0.032580 0.206639 BFGS: 1784 15:23:05 0.031454 0.203044 BFGS: 1785 15:23:05 0.030345 0.199444 BFGS: 1786 15:23:05 0.029253 0.195839 BFGS: 1787 15:23:05 0.028180 0.192228 BFGS: 1788 15:23:05 0.027125 0.188613 BFGS: 1789 15:23:05 0.026087 0.184992 BFGS: 1790 15:23:05 0.025068 0.181366 BFGS: 1791 15:23:05 0.024067 0.177734 BFGS: 1792 15:23:05 0.023084 0.174096 BFGS: 1793 15:23:05 0.022119 0.170452 BFGS: 1794 15:23:05 0.021173 0.166802 BFGS: 1795 15:23:05 0.020245 0.163146 BFGS: 1796 15:23:05 0.019336 0.159484 BFGS: 1797 15:23:05 0.018446 0.155816 BFGS: 1798 15:23:05 0.017574 0.152141 BFGS: 1799 15:23:05 0.016722 0.148461 BFGS: 1800 15:23:05 0.015889 0.144774 BFGS: 1801 15:23:05 0.015076 0.141081 BFGS: 1802 15:23:05 0.014281 0.137382 BFGS: 1803 15:23:05 0.013507 0.133677 BFGS: 1804 15:23:05 0.012753 0.129965 BFGS: 1805 15:23:05 0.012019 0.126248 BFGS: 1806 15:23:05 0.011305 0.122524 BFGS: 1807 15:23:05 0.010611 0.118795 BFGS: 1808 15:23:05 0.009938 0.115059 BFGS: 1809 15:23:05 0.009287 0.111318 BFGS: 1810 15:23:05 0.008656 0.107570 BFGS: 1811 15:23:05 0.008047 0.103817 BFGS: 1812 15:23:05 0.007459 0.100059 BFGS: 1813 15:23:05 0.006893 0.096295 BFGS: 1814 15:23:05 0.006349 0.092525 BFGS: 1815 15:23:05 0.005827 0.088750 BFGS: 1816 15:23:05 0.005327 0.084970 BFGS: 1817 15:23:05 0.004850 0.081185 BFGS: 1818 15:23:05 0.004397 0.077395 BFGS: 1819 15:23:05 0.003966 0.073600 BFGS: 1820 15:23:05 0.003556 0.069799 BFGS: 1821 15:23:05 0.003168 0.065989 BFGS: 1822 15:23:05 0.002801 0.062169 BFGS: 1823 15:23:05 0.002457 0.058340 BFGS: 1824 15:23:05 0.002134 0.054502 BFGS: 1825 15:23:05 0.001833 0.050655 BFGS: 1826 15:23:05 0.001555 0.046800 BFGS: 1827 15:23:05 0.001299 0.042935 BFGS: 1828 15:23:05 0.001065 0.039062 BFGS: 1829 15:23:05 0.000855 0.035180 BFGS: 1830 15:23:05 0.000667 0.031290 BFGS: 1831 15:23:05 0.000503 0.027391 BFGS: 1832 15:23:05 0.000362 0.023483 BFGS: 1833 15:23:05 0.000244 0.019567 BFGS: 1834 15:23:05 0.000150 0.015642 BFGS: 1835 15:23:05 0.000080 0.011706 BFGS: 1836 15:23:05 0.000034 0.007760 BFGS: 1837 15:23:05 0.000008 0.003799 BFGS: 1838 15:23:05 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 = [[7.76030291e-02 0.00000000e+00 9.34185801e-02] [9.22396971e-01 8.43898480e-31 9.06581420e-01] [5.77603029e-01 5.00000000e-01 9.34185801e-02] [4.22396971e-01 5.00000000e-01 9.06581420e-01] [6.83375495e-01 0.00000000e+00 8.25088923e-01] [3.16624505e-01 8.43898480e-31 1.74911077e-01] [1.83375495e-01 5.00000000e-01 8.25088923e-01] [8.16624505e-01 5.00000000e-01 1.74911077e-01] [3.41873622e-01 3.22667066e-31 6.31603695e-01] [6.58126378e-01 2.10974620e-31 3.68396305e-01] [8.41873622e-01 5.00000000e-01 6.31603695e-01] [1.58126378e-01 5.00000000e-01 3.68396305e-01] [9.22849465e-01 0.00000000e+00 3.76490378e-01] [7.71505350e-02 2.97846522e-31 6.23509622e-01] [4.22849465e-01 5.00000000e-01 3.76490378e-01] [5.77150535e-01 5.00000000e-01 6.23509622e-01]] cellpar = Cell([[5.006648724332182, -5.773785109931554e-16, -35.82879838671008], [-4.572896918566366e-16, 7.945644950017539, 1.915292527092914e-16], [22.5419696580931, 1.935880370173257e-15, 0.8721291863134103]]) 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