[Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level
saurabh samant
saurabhsamant9 at gmail.com
Tue Apr 28 12:07:35 CEST 2015
Dear WIEN2k users,
I inserted the fermi level for gga+orb+so correctly in case.insp from w2web
as follows:
Header from fecr2s4ggau.qtlup and possible FERMI energies:
ATOM 1: Fe: tot,s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f
ATOM 2: Cr: tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
ATOM 3: S: tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
/home/saurabh/WIEN2k/fecr2s4ggau/fecr2s4ggau.scf: EF (TETRAH.M.)= 0.4336395010
/home/saurabh/WIEN2k/fecr2s4ggau/gga.scf: EF (TETRAH.M.)= 0.4317226275
### Figure configuration
5.0 3.0 # paper offset of plot
10.0 15.0 # xsize,ysize [cm]
1.0 4 # major ticks, minor ticks
1.0 1 # character height, font switch
1.1 2 4 # line width, line switch, color switch
### Data configuration
-14.0 8.0 2 # energy range, energy switch (1:Ry, 2:eV)
1 0.4336 # Fermi switch, Fermi-level (in Ry units)
1 999 # number of bands for heavier plotting 1,1
0 1 0.2 # jatom, jtype, size of heavier plotting
Fermi switch:
0...no line
1...solid line
2...dashed line
3...dotted line
Line switch:
0...dots
1...lines
2...lines and open circle
3...lines and filled circles
Color switch (re-define your colors in defins.f)
0...black
1...one-color plot
2...three-color plot
3...multi-color plot
4...multi-color plot, one color for each irr. representations
Font switch:
0...no text
1...Times and Symbol
2...Times, Symbol, and Times-Italic
3...Helvetica, Symbol, and Helvetica-Italic
4...(include your own fonts in defins.f)
Also, the fermi level in scf files is as follows:
Analysis of parameter:
:FER
in fecr2s4ggau.scf (showing last 50 / 1 lines)
--- FER -----------
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4312602195
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4312602195
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4489755053
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4489755053
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4551114771
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4551114771
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4590074438
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4590074438
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4497480616
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4497480616
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4540730620
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4540730620
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4650339392
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4650339392
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4562220956
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4562220956
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4430868924
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4430868924
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4418888865
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4418888865
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4448929029
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4448929029
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4432347850
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4432347850
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4381252265
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4381252265
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4405614152
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4405614152
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4273995777
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4273995777
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4355275990
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4355275990
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4352041844
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4352041844
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4340355980
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4340355980
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4334836163
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4334836163
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4336395010
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4336395010
Sir, looking forward for your help to fix this problem.
With regards,
Saurabh Samant
Ph.D. candidate
NIT Raipur
On Tue, Apr 28, 2015 at 12:35 PM, Pavel Ondracka <pavel.ondracka at email.cz>
wrote:
> On Mon, 2015-04-27 at 13:19 +0530, saurabh samant wrote:
> > Dear WIEN2k users,
> >
> >
> > I have done a spin-polarized GGA+SO+U calculation for an AB2S4
> > compound. The fermi level at the dosplot is at the top of valence band
> > but in the bandstructureplot the fermi level is at the middle of the
> > valence and conduction band. But as far as I know it should be at the
> > top of valence band. So,why is this discrepancy. Plz help to fix this
> > problem. I am also attaching dosplot and bandstructure plot for your
> > reference.
> >
> >
> >
> > Thanking You,
> >
> > Yours sincerely
> >
> > Saurabh Samanta
> >
> > Ph.D. candidate
> >
> > NIT Raipur
> >
> Dear Saurabh,
>
> For spaghetti plot you need to insert correct Fermi energy (Ry) into the
> case.insp file manually, so I guess you just inserted the wrong value
> there. Check you scf files for :FER line.
>
> Best regards
> Pavel
>
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