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.
