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Re: [abinit-forum] related to pdos calculation


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  • From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] related to pdos calculation
  • Date: Tue, 26 Aug 2008 10:01:49 +0200
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Hi,

I'm not sure quite sure to understand your question accurately but :
For as much as I know, natsph is the number of atom around which you
want to project the DOS. This is a number of atom and not a number of
atomic species. Later, when you specify iatsph to decide which atoms
are used for projection the order of atoms is the same as that used in
arrays typat and xred.
Is this an answer to your question.

Also I'd like to underline that on May Anurag Chaundry discovered a
bug within the prtdos abiity of Abinit when one uses prtdos in
parallel in spin polarised cases.

regards

PMA

On Mon, Aug 25, 2008 at 10:52 PM, <ski2@mail.uh.edu> wrote:
> Dear All,
>
> I am trying to do PDOS calculations.
>
> As we know, there are three different variables, ntypat, typat, and xred to
> describe atomic information.
> I wonder among which variables natsph is threaded to calculate any PDOS.
>
> Sincerely,
> Sang-Hwan Kim
> University of Houston
>



--
Pierre-Matthieu Anglade



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