[Pw_forum] question regarding nbnd option

[Jia Chen]

Dear Bhushan,

It refers to valance electrons here.

Cheers

On Wed, Nov 1, 2017 at 10:54 AM, B S Bhushan <ecebhushan at gmail.com> wrote:

> Dear experts,
>
> In the manual it was given as,
> *Default:* for an insulator, nbnd
> <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nbnd> =
> number of valence bands (nbnd
> <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nbnd>
>  =* # of electrons* /2);
>             for a metal, 20% more (minimum 4 more)
>
> My doubt here is, doest the *# of electrons* refer to valance electrons
> or the total number of electrons (core+valance) in the structure ??
>
>
> Thank you very much.
>
>
> Sincerely,
>
> B. S. Bhushan
> Ph.D scholar,
> ABV-IIITM, Gwalior, India.
>
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