[Pw_forum] Difference between "bands" and "nscf" calculations

[H. Lee]

Dear Prof. Paolo Giannozzi:

Yes, I know and the item (2) in my original post is quoted from your post.
Then, can I understand that except for the calculation of the Fermi level
and occupation numbers, there is little difference between "bands" and
"nscf" modes?

Regards.


On Wed, Dec 11, 2013 at 4:34 PM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:

> I have explained the difference between 'nscf' and 'bands'
> a few days ago
>
> P.
>
> On Wed, 2013-12-11 at 14:00 +0100, H. Lee wrote:
> > Dear all:
> >
> >
> > I have a question on the difference between "bands" and "nscf"
> > calculations.
> >
> >
> > Reading the manuals and readings in this forum, I know that
> >
> >
> > (1) they are all one-step non-self-consistent calculations with use
> > and fix of the charge density obtained in the previous "scf"
> > calculations
> >
> > (2) "nscf" calculation is used for calculation of dos and in this
> > "nscf" mode, unlike "bands" mode, the Fermi level and occupation
> > numbers are calculated.
> >
> >
> > But, I can't still understand clearly the difference between these two
> > modes.
> >
> > I think that all types of calculations performed in "bands" mode, for
> > example bands calculation, can be performed in "nscf" mode, too. Is it
> > right?
> >
> >
> > In addition, I would like to know the case for which only "nscf" mode
> > should be performed, except for the calculation of dos.
> >
> >
> >
> > Regards,
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>  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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> Pw_forum at pwscf.org
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>
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