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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



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