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