Dear users, I am doing DFT calculations for transition-metal based system with relativistic pseudo-potentials. During CG-relaxtion of the system i obtain positive value of the fermi enrgy.
----part of output file---- siesta: Program's energy decomposition (eV): siesta: Ebs = -814.545451 siesta: Eions = 7897.845031 siesta: Ena = 126.754951 siesta: Ekin = 9917.297989 siesta: Enl = -7300.075992 siesta: DEna = 0.000001 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -5406.514982 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -10650.583127 siesta: Etot = -10560.383064 siesta: FreeEng = -10560.383064 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -10650.5831 -10560.3831 -10560.3831 0.9556 -1.9971 timer: Routine,Calls,Time,% = IterSCF 1 250.633 95.50 elaps: Routine,Calls,Wall,% = IterSCF 1 137.026 95.75 siesta: 2 -12585.6441 -10168.7499 -10168.7623 22.8011 4.6040 siesta: 3 -10597.6721 -10559.4861 -10559.4990 0.6524 -1.8012 siesta: 4 -10569.7315 -10560.3855 -10560.4291 0.6058 -3.0550 siesta: 5 -10575.4057 -10561.8761 -10561.9005 0.4121 -3.7528 siesta: 6 -10577.5581 -10565.7618 -10565.7986 0.2409 -3.8950 siesta: 7 -10574.1949 -10567.2976 -10567.3211 0.1410 -4.2622 siesta: 8 -10574.6241 -10568.5993 -10568.6199 0.1030 -4.0803 siesta: 9 -10574.9700 -10571.8494 -10571.8723 0.0513 -3.9438 siesta: 10 -10575.0707 -10573.3317 -10573.3532 0.0273 -3.8927 siesta: 11 -10575.1674 -10574.8646 -10574.8850 0.0426 -3.8798 siesta: 12 -10575.2081 -10574.8970 -10574.9165 0.0546 -3.8845 siesta: 13 -10575.1596 -10574.9362 -10574.9550 0.0314 -3.8805 siesta: 14 -10575.1357 -10574.9689 -10574.9888 0.0182 -3.8910 siesta: 15 -10575.1368 -10574.9934 -10575.0135 0.0152 -3.8933 siesta: 16 -10575.1340 -10575.0370 -10575.0569 0.0065 -3.8786 siesta: 17 -10575.1345 -10575.0687 -10575.0888 0.0049 -3.8775 siesta: 18 -10575.1370 -10575.0922 -10575.1122 0.0091 -3.8766 siesta: 19 -10575.1373 -10575.1326 -10575.1526 0.0098 -3.8699 siesta: 20 -10575.1368 -10575.1316 -10575.1514 0.0065 -3.8738 siesta: 21 -10575.1351 -10575.1466 -10575.1665 0.0021 -3.8758 siesta: 22 -10575.1351 -10575.1480 -10575.1679 0.0020 -3.8748 siesta: 23 -10575.1351 -10575.1478 -10575.1677 0.0038 -3.8743 siesta: 24 -10575.1350 -10575.1496 -10575.1696 0.0020 -3.8755 siesta: 25 -10575.1352 -10575.1471 -10575.1670 0.0019 -3.8765 siesta: 26 -10575.1351 -10575.1462 -10575.1661 0.0012 -3.8753 siesta: 27 -10575.1351 -10575.1438 -10575.1637 0.0016 -3.8754 siesta: 28 -10575.1350 -10575.1421 -10575.1621 0.0011 -3.8759 siesta: 29 -10575.1349 -10575.1403 -10575.1602 0.0007 -3.8757 What can be the possible reason of this problem? Thanks
