Hm. Have you checked the EIG file to see if somethinfg weird shows up? What version of siesta are you using?
On Tue, Jul 13, 2010 at 9:47 PM, Guilherme Lima < [email protected]> wrote: > Ok Marcus, thanks for the advice and excuse me for the mistake. I am > interested in > Chacopyrite CuFeS2 and this material is antiferromagnetic. My major > interest is the > surface reactivity, however I used the bulk to check my pseudopotential and > Basis set. > First I optimized the bulk and after I performed one single point > calculation. I would like > to compare the band structure using SIESTA and PWscf. Below I added the fdf > file. > During the SCF procedure is possible to follow the ef_up and Ef_down. > However, > after the convergence the program considered the Fermi Energy = 0.000 eV > and used this value in the .bands file. I added part of the output file > below. > Thanks again... > > ---------------------------------------Input File > -------------------------------------------------- > SystemName Calcopirita (100) # Descriptive name of the system > SystemLabel zCuFeS2 # Short name for naming files > > # Output options > > WriteCoorStep true # Escreve as coordenadas > WriteKbands true > WriteEigenvalues true # Escreve os autovalores > WriteKpoints true > WriteBands true # Escreve os autovalores para ler com > pos-processo > WriteMDhistory true > WriteMDXmol true > #WriteMullikenPop 1 # Escreve a populacao de Mulliken > > # Species and atoms > > NumberOfSpecies 3 > NumberOfAtoms 16 > %block ChemicalSpeciesLabel > 1 26 Fe > 2 16 S > 3 29 Cu > %endblock ChemicalSpeciesLabel > > # Basis > User.Basis true > > # SCF OPTIONS > xc.functional GGA # Exchange-correlation functional > xc.authors PBE # Exchange-correlation version > SpinPolarized true # Logical parameters are: yes or no > FixSpin > TotalSpin 0.0 > > MeshCutoff 350. Ry # Mesh cutoff. real space mesh > > MaxSCFIterations 500 # Maximum number of SCF iter > DM.MixingWeight 0.1 # New DM amount for next SCF cycle > > DM.NumberPulay 3 > > SolutionMethod Diagon # OrderN or Diagon > ElectronicTemperature 25 meV # Temp. for Fermi smearing > > > # Atomic coordinates > > AtomicCoordinatesFormat ANG > %block AtomicCoordinatesAndAtomicSpecies > -0.00258502 -0.00159747 -0.00211174 3 Cu 1 > 2.63658323 2.63403122 -0.01949566 1 Fe 2 > 1.30781866 1.32347600 1.29495562 2 S 3 > 3.96508566 3.94972703 1.29632663 2 S 4 > 0.00304251 2.63618571 2.61161606 3 Cu 5 > 2.63401847 0.00010362 2.59374085 1 Fe 6 > 3.94894402 1.33013641 3.90738990 2 S 7 > 1.32703804 3.94609795 3.91048560 2 S 8 > 2.63828959 2.63738271 5.22615641 3 Cu 9 > -0.00362199 -0.00239042 5.20826025 1 Fe 10 > 3.94823073 3.96280512 6.52528512 2 S 11 > 1.32598729 1.31351960 6.52295851 2 S 12 > 2.63615875 0.00347598 7.83739378 3 Cu 13 > 0.00011666 2.63653423 7.82314972 1 Fe 14 > 1.31600057 3.96463400 9.13617306 2 S 15 > 3.96095122 1.31235787 9.13443694 2 S 16 > %endblock AtomicCoordinatesAndAtomicSpecies > > LatticeConstant 1.0 Ang > %block LatticeVectors > 5.273 0.0 0.0 > 0.0 5.273 0.0 > 0.0 0.0 10.452 > %endblock LatticeVectors > > # Malha de pontos Ks > %block Kgrid_Monkhorst_Pack > 4 0 0 0.5 > 0 4 0 0.5 > 0 0 2 0.5 > %endblock Kgrid_Monkhorst_Pack > > # Antiferromagnetismo > DM.InitSpinAF True > %block DM.InitSpin > 1 + > 2 + > 3 + > 4 + > 5 + > 6 - > 7 + > 8 + > 9 + > 10 + > 11 + > 12 + > 13 + > 14 - > 15 + > 16 + > %endblock DM.InitSpin > > BandLinesScale ReciprocalLatticeVectors > > %Block BandLines > 1 0.0 0.5 0.5 R > 20 0.0 0.0 0.5 Z > 20 0.0 0.0 0.0 /Gamma > 20 0.5 0.5 0.0 X > 20 0.0 0.5 0.0 M > 20 0.0 0.0 0.0 /Gamma > %EndBlock BandLines > > ----------------------------------Output File > --------------------------------------------------------- > siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef_up > Ef_dn(eV) > siesta: 1 -19811.7307 -19670.9186 -19670.9186 0.9151 0.6465 > 1.2016 > timer: Routine,Calls,Time,% = IterSCF 1 1441.517 92.68 > elaps: Routine,Calls,Wall,% = IterSCF 1 180.757 92.38 > siesta: 2 -24889.8546 -17902.2101 -17902.2852 6.1454 0.4038 > 0.5288 > siesta: 3 -19733.6016 -19652.0936 -19652.1198 0.8080 -0.7256 > -0.1016 > siesta: 4 -19712.4917 -19649.5080 -19649.5080 0.7600 -1.9696 > -1.5613 > siesta: 5 -19702.1880 -19642.3421 -19642.3421 0.6408 -3.3190 > -2.8470 > siesta: 6 -19695.9268 -19638.0933 -19638.0933 0.4353 -4.5118 > -4.0360 > siesta: 7 -19692.7487 -19647.0937 -19647.1157 0.3521 -3.6050 > -3.4549 > siesta: 8 -19694.5696 -19653.5771 -19653.5771 0.4848 -3.5997 > -3.5297 > siesta: 9 -19692.2779 -19657.3515 -19657.3834 0.1924 -3.5491 > -3.4784 > siesta: 10 -19692.5729 -19668.0371 -19668.0371 0.0945 -3.6210 > -3.6269 > siesta: 11 -19692.2105 -19675.6473 -19675.6657 0.1041 -3.7233 > -3.6680 > siesta: 12 -19692.1624 -19683.8664 -19683.8780 0.1169 -3.6415 > -3.8250 > siesta: 13 -19691.9982 -19688.1281 -19688.1409 0.0261 -3.7229 > -3.7384 > siesta: 14 -19691.9976 -19688.9409 -19688.9418 0.0275 -3.7160 > -3.7215 > siesta: 15 -19692.0030 -19691.5576 -19691.5584 0.0274 -3.6787 > -3.6866 > siesta: 16 -19692.0033 -19692.5214 -19692.5221 0.0145 -3.6717 > -3.6890 > siesta: 17 -19692.0007 -19692.7528 -19692.7535 0.0089 -3.6810 > -3.6739 > siesta: 18 -19692.0004 -19692.8000 -19692.8006 0.0087 -3.6791 > -3.6854 > siesta: 19 -19692.0003 -19692.7440 -19692.7446 0.0082 -3.6863 > -3.6836 > siesta: 20 -19692.0004 -19692.6763 -19692.6769 0.0088 -3.6906 > -3.6873 > siesta: 21 -19692.0002 -19692.5867 -19692.5873 0.0067 -3.6883 > -3.6922 > siesta: 22 -19692.0002 -19692.4964 -19692.4970 0.0052 -3.6942 > -3.6887 > siesta: 23 -19692.0002 -19692.4288 -19692.4294 0.0046 -3.6907 > -3.6922 > siesta: 24 -19692.0003 -19692.3570 -19692.3575 0.0034 -3.6915 > -3.6919 > siesta: 25 -19692.0003 -19692.3139 -19692.3145 0.0038 -3.6932 > -3.6898 > siesta: 26 -19692.0003 -19692.2498 -19692.2503 0.0035 -3.6909 > -3.6921 > siesta: 27 -19692.0003 -19692.2098 -19692.2103 0.0030 -3.6925 > -3.6902 > siesta: 28 -19692.0003 -19692.1800 -19692.1806 0.0024 -3.6919 > -3.6907 > siesta: 29 -19692.0003 -19692.1458 -19692.1463 0.0024 -3.6909 > -3.6915 > siesta: 30 -19692.0003 -19692.1304 -19692.1309 0.0013 -3.6921 > -3.6903 > siesta: 31 -19692.0003 -19692.1044 -19692.1049 0.0018 -3.6912 > -3.6910 > siesta: 32 -19692.0004 -19692.0936 -19692.0941 0.0013 -3.6913 > -3.6908 > siesta: 33 -19692.0004 -19692.0754 -19692.0759 0.0012 -3.6917 > -3.6903 > siesta: 34 -19692.0004 -19692.0642 -19692.0647 0.0015 -3.6910 > -3.6910 > siesta: 35 -19692.0004 -19692.0526 -19692.0531 0.0010 -3.6913 > -3.6906 > siesta: 36 -19692.0004 -19692.0478 -19692.0483 0.0008 -3.6912 > -3.6906 > siesta: 37 -19692.0004 -19692.0389 -19692.0394 0.0009 -3.6910 > -3.6907 > siesta: 38 -19692.0004 -19692.0351 -19692.0356 0.0007 -3.6912 > -3.6905 > siesta: 39 -19692.0004 -19692.0288 -19692.0294 0.0008 -3.6910 > -3.6906 > siesta: 40 -19692.0004 -19692.0250 -19692.0255 0.0006 -3.6910 > -3.6906 > siesta: 41 -19692.0004 -19692.0216 -19692.0221 0.0005 -3.6910 > -3.6905 > siesta: 42 -19692.0004 -19692.0187 -19692.0193 0.0006 -3.6909 > -3.6906 > siesta: 43 -19692.0004 -19692.0168 -19692.0173 0.0005 -3.6909 > -3.6905 > siesta: 44 -19692.0004 -19692.0146 -19692.0151 0.0004 -3.6910 > -3.6905 > siesta: 45 -19692.0004 -19692.0129 -19692.0134 0.0004 -3.6909 > -3.6905 > siesta: 46 -19692.0004 -19692.0108 -19692.0113 0.0004 -3.6909 > -3.6905 > siesta: 47 -19692.0004 -19692.0096 -19692.0102 0.0004 -3.6909 > -3.6905 > siesta: 48 -19692.0004 -19692.0080 -19692.0085 0.0003 -3.6909 > -3.6905 > siesta: 49 -19692.0004 -19692.0074 -19692.0079 0.0002 -3.6909 > -3.6905 > siesta: 50 -19692.0004 -19692.0062 -19692.0068 0.0003 -3.6908 > -3.6905 > siesta: 51 -19692.0004 -19692.0056 -19692.0062 0.0003 -3.6908 > -3.6905 > siesta: 52 -19692.0004 -19692.0047 -19692.0052 0.0002 -3.6908 > -3.6905 > siesta: 53 -19692.0004 -19692.0042 -19692.0047 0.0002 -3.6908 > -3.6905 > siesta: 54 -19692.0004 -19692.0035 -19692.0040 0.0002 -3.6908 > -3.6905 > siesta: 55 -19692.0004 -19692.0032 -19692.0037 0.0002 -3.6908 > -3.6905 > siesta: 56 -19692.0004 -19692.0028 -19692.0033 0.0001 -3.6908 > -3.6905 > siesta: 57 -19692.0004 -19692.0025 -19692.0030 0.0001 -3.6908 > -3.6905 > siesta: 58 -19692.0004 -19692.0022 -19692.0027 0.0001 -3.6908 > -3.6905 > siesta: 59 -19692.0004 -19692.0019 -19692.0025 0.0001 -3.6908 > -3.6904 > siesta: 60 -19692.0004 -19692.0017 -19692.0023 0.0001 -3.6908 > -3.6904 > . > . > . > siesta: Fermi energy = 0.000000 eV > > siesta: Program's energy decomposition (eV): > siesta: Eions = 19249.594257 > siesta: Ena = 879.033381 > siesta: Ekin = 13098.079364 > siesta: Enl = -8708.285384 > siesta: DEna = 81.982515 > siesta: DUscf = 10.551922 > siesta: DUext = 0.000000 > siesta: Exc = -5803.769074 > siesta: eta*DQ = 0.000000 > siesta: Emadel = 0.000000 > siesta: Ekinion = 0.000000 > siesta: Eharris = -19692.000375 > siesta: Etot = -19692.001534 > siesta: FreeEng = -19692.002058 > > > > Thanks in advance, > Guilherme Ferreira de Lima > Ph.D student > Federal University of Minas Gerais > Belo Horizonte - Brazil. > > >
