[Pw_forum] projwfc analysis

[Jess Kondor]

Paolo,

 Thank you for explanation.

 Usually for DOS I use tetrahedra method (which cannot be used for projwfc).
What I need to know - only magnetic moments. So, I wonder if  their values
obtaining from scf calculations (few k-points) will be the same after
non-scf calculation (more k-points).

jess

On 5/23/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On May 23, 2007, at 17:16 , Jess Kondor wrote:
>
> >  is it really needed (and correct) to use 'projwfc' code after non-scf
> > calculation? The number of k-points will be huge with respect to scf
> > calculation, and thus the computer time for analysis will be
> > increased.
>
> if you want a nice-looking and accurate DOS, you need a sizable
> number of k-points (typically larger than what you need for a good scf).
> Also, if you want your DOS to cover the energy range of conduction
> bands, you typically need more bands for the DOS than for a scf
> calculation.
> You can run the projwfc analysis after the scf step, though
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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-- 
-----------------
Regards,
   JFK
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