[Wien] reg: DOS at fermi level

[Rocquefelte]

Dear Swetarekha Ram,

You should take into account the interstitial region in such 
calculation. The DOS in the interstitial region is a contribution of the 
compound.
However, there is a simple way to look at the interstitial contribution 
to the DOS. For instance, if you have N inequivalent atoms in your 
case.struct file, and if you ask in the case.int file the total DOS of 
the N+1 "atom" it will corresponds to the interstitial contribution. You 
will have more details on the userguide (look at TETRA subroutine). In 
many cases, the interstitial DOS looks like the total DOS...

However, the separation (atomic spheres) / (interstitial) is just a 
consequence of the method "Augmented Plane Waves" and should not affect 
the way your are interpreting your data.

Regards

Xavier


On 11/12/2011 02:19 PM, bobli rekharam wrote:
> Dear Prof. Blaha and wien users
>
>  I have a small doubt on DOS at Fermi level. I want the value of 
> N(E_F) for my compound.
> According to my idea, we will get this value form  case.dos1ev file.
> But the total DOS in this file is DOS due to the atoms and also due to 
> interstitial region.
> So how can I  get the DOS value on the Fermi level only due  to atoms 
> not from the interstitial region.
> So to subtract the contribution of DOS due to interstitial region from 
> the total DOS, What I have to do?
>
> Can any one please tell me this.
>
>
> -- 
> Swetarekha Ram,
> Research Scholar,
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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