The fermi energy which you are getting after relaxation is important. You need not to worry about the energy which you are getting in the second step. Arun Kumar Research Scholar Deptt of Physics Himachal Pradesh University Shimla-5 Himachal Pradesh India
________________________________ From: seema dogra <[email protected]> To: siesta-mailing-list <[email protected]> Sent: Saturday, 7 July 2012, 19:43 Subject: [SIESTA-L] Fermi Energy 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
