[Pw_forum] nbnd option

[B S Bhushan]

Thank you Dr. Mattioli,

I missed it some how.

On Wed, Jun 21, 2017 at 7:11 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear B S Bhushan
> Manuals often contain answers!
>
>    Variable:       nbnd
>
>    Type:           INTEGER
>    *Default*:        for an insulator, nbnd = number of valence bands
>                    (nbnd = # of electrons /2);
>                    for a metal, 20% more (minimum 4 more)
>    Description:    number of electronic states (bands) to be calculated.
>                    Note that in spin-polarized calculations the number of
>                    k-point, not the number of bands per k-point, is doubled
>
> HTH
> Giuseppe
>
> P.S. Please sign all the posts to the forum with name and affiliation.
>
> On Wednesday, June 21, 2017 07:02:59 PM B S Bhushan wrote:
> > Dear experts,
> >
> > What happens if the nbnd option is not mentioned in the script ?.
> > Do the code considers all possible valence bands in such situation ?.
> >
> > Thank you very much for your time.
> >
> > with sincere regards,
> > B S Bhushan
>
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et égaux en droits. Les distinctions sociales
> ne peuvent être fondées que sur l'utilité commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la liberté,
> la propriété, la sûreté et la résistance à l'oppression.
> ********************************************************
>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM), Italy
>    Tel + 39 06 90672342 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>    http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
>    ResearcherID: F-6308-2012
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170621/5c2ffc42/attachment.html>