Hi, I am doing a calculation for Y2O3 for plotting the band-structure. For this, first I have done a SCF calculationwhich gives the "E-fermi" ~ 1.5 eV.
Using the CHGCAR and changing the KPOINTS file to line-mode, I did a bandstructure calculation which gives "E-fermi" as 5.28 eV. This surprising !
I am posting my INCAR and KPOINTS file here: (see below)
May anyone help to locate the reason for such weird thing ?
Best regards,
--
Prithwish
----------
KPOINTS
----------
k-points along high-symmetry lines
10
Line-mode
rec
0.0 0.0 0.0 ! Gamma
0.5 -0.5 0.5 ! H
0.5 -0.5 0.5 ! H
0.0 0.0 0.5 ! N
0.0 0.0 0.5 ! N
0.25 0.25 0.25 !P
0.25 0.25 0.25 ! P
0.0 0.0 0.0 ! Gamma
0.0 0.0 0.0 ! Gamma
0.0 0.0 0.5 ! N
----------
INCAR
----------
System = Y2O3
ISMEAR = 0
SIGMA = 0.05
PREC = High
ENCUT = 500
EDIFF = 1E-05
EDIFFG = -1E-2
ICHARG = 11
INIWAV = 1
ISTART = 0
NELM = 120
NELMDL = -12
LREAL = Auto
IALGO = 38
NSIM = 4
ISPIN = 2
LORBIT = 11
LWAVE = .FALSE. ! Print WAVCAR if .TRUE.
LCHARG = .TRUE. ! Print CHGCAR if .TRUE.
LVTOT = .TRUE.
ADDGRID = .TRUE. ! Set .TRUE. for PAW
Ionic relaxation
NSW = 0
ISIF = 2
NFREE = 10
POTIM = 0.5
#Parallel Options
LPLANE = .TRUE.
LSCALU = .FALSE.
NPAR = 1
NSIM = 4
!NBANDS = 1400
VOSKOWN = 1
:! :!
E-fermi changes a lot !
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prithwish
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E-fermi changes a lot !
Last edited by prithwish on Wed Jun 06, 2012 1:52 am, edited 1 time in total.
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support_vasp
- Global Moderator
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Re: E-fermi changes a lot !
Hi,
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