DOS calculations for d-band center

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phoudha · #1 Post by **phoudha** » Thu Sep 06, 2007 11:46 am

Hi,

I have a problem to calculate d-band center of Pd atom from Pd(111).
I used to model a Pd(111) surface with 4 atoms per layers with 4 layers (super cell 2x2x1). After that I use as parameters a k-mesh 4x4x1 and 400 eV as cutoff and the calculation is set as single point and I choose Charge Density and Band Structures calculations. When calculations are finished I take the values from CHGCAR to draw with Excel a Pd atom in surface d-band plot, and calculate the d-band center.
The problem is the value of energy d band center is very low value about -0.1eV so I was wondering what I did wrong or should I used another file perhaps DOSCAR file.
Somebody tell me something about the Fermi Energy, in the CHGCAR file the Fermi energy is set to 0 is it true? Is it where my problem is coming from ?
Thank you for your help.

Phoudha.

danielk · #2 Post by **danielk** » Mon Sep 10, 2007 4:36 pm

The Fermi level is given in the OUTCAR file.

dcurulla · #3 Post by **dcurulla** » Wed Sep 19, 2007 10:31 pm

The Fermi level is given in the OUTCAR file, but only if ISMEAR = -5, right?

#4 Post by **admin** » Tue Sep 25, 2007 11:02 am

the Fermi level IS given in the OUTCAR file, irrespective of the BZ integration scheme you use.