[Pw_forum] nbnd

[Giuseppe Mattioli]

Dear Bhushan
Valence electrons. The value is also printed at the beginning of the  
pw.x output
HTH
Giuseppe

B S Bhushan <ecebhushan at gmail.com> ha scritto:

> 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.



GIUSEPPE MATTIOLI
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