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Re: [abinit-forum] DOS calculations

From: Scott Beckman <spbeckman@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] DOS calculations
Date: Wed, 20 Feb 2008 10:37:32 -0500
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It is probably safer to treat it as a metal and then look at the position of the Fermi energy in the DOS.

I can imagine that in special cases you could use occopt = 1, but in general, no.

On Feb 20, 2008, at 10:20 AM, Geoff Lim wrote:

Hello all,

I would like to calculate the DOS values of GaN and metal-doped GaN
(with metal, say, around 5% only).
Since GaN is a semiconductor, I used the default value of occopt = 1
in my calculation. My question is, should I used occopt = 1 to calculate
the DOS of metal-doped GaN or should I use occopt not equal 1? Thanks
for your help.

G.

DOS calculations, Geoff Lim, 02/20/2008
- Re: [abinit-forum] DOS calculations, Scott Beckman, 02/20/2008