[Pw_forum] band population / smearing parameter

[Partha Pal]

That helps a lot !
But I do not understand why the code returns "0" occupation number for all
bands when I use "calculation='bands' because that is when I add more
k-points and would ideally then want the occupation numbers.
Am I doing something improper or the code is set up in that manner ?

Partha Pratim Pal
Postdoctoral Research Scholar
Seideman Group
Department of Chemistry
Northwestern University
Evanston, IL 60208
USA



On Mon, Dec 9, 2013 at 3:57 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>wrote:

> On Mon, 2013-12-09 at 11:18 -0600, Partha Pal wrote
>
> > I tried using "verbosity="high"" but it gives me results that I am
> > unable to interpret [....]
> > because they seem to be the same as "wk" (which I assume is the
> > weighting factors) from the input k-points.
>
> in the version of the code you are using, what is printed is the
> product of "wk" (weighting factors) with the occupation number,
> ranging from 0 to 1. If you get either "wk" or 0, this means that
> your states are either fully occupied or empty.
>
> More recent versions of the code just print the occupation number,
> unless wk=0.
>
> > bandstruct.out gives all populations to be zero.
> >
> > I am attaching SOME PARTS of both the output files and I will be happy
> > to read any document which might have the answer I am looking for.
> >
> >
> > Thanks,
> >
> >
> > Partha
> >
> >
> >
> >
> >
> > Partha Pratim Pal
> >
> > Postdoctoral Research Scholar
> >
> > Seideman Group
> >
> > Department of Chemistry
> >
> > Northwestern University
> >
> > Evanston, IL 60208
> >
> > USA
> >
> >
> >
> >
> >
> > On Wed, Dec 4, 2013 at 1:39 AM, Paolo Giannozzi
> > <paolo.giannozzi at uniud.it> wrote:
> >         On Tue, 2013-12-03 at 15:56 -0600, Partha Pal wrote:
> >
> >         >  Is there a way I can get the band population in an output
> >         file ?
> >
> >
> >         I think that if option verbosity='high' the code prints band
> >         populations
> >
> >         P.
> >
> >         --
> >         Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> >         Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >         Phone +39-0432-558216, fax +39-0432-558222
> >
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> >
> >
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>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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