[Pw_forum] question regarding nbnd option

[B S Bhushan]

Thank you so much Dr. chen.

On Wed, Nov 1, 2017 at 9:34 PM, Jia Chen <jiachenchem at gmail.com> wrote:

> 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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>>
>
>
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