[Pw_forum] DOS virtual band calculations

[Stefano Baroni]

number of virtuals = number of bands (nbnd) - number of occupied states
SB

On May 3, 2009, at 3:42 PM, Jonas Baltrusaitis wrote:

>
> Thanks, but how do I define virtuals? Nbnd defines number of total  
> bands
>
> jonas
>
>
> --- On Sun, 5/3/09, Stefano de Gironcoli <degironc at sissa.it> wrote:
>
>> From: Stefano de Gironcoli <degironc at sissa.it>
>> Subject: Re: [Pw_forum] DOS virtual band calculations
>> To: jasius_1 at yahoo.com, "PWSCF Forum" <pw_forum at pwscf.org>
>> Date: Sunday, May 3, 2009, 1:24 AM
>> You can use nbnd in pw.x input to define the number of bands
>> to be calculated.
>> Stefano de Gironcoli - SISSA and DEMOCRITOS
>>
>>
>> Jonas Baltrusaitis wrote:
>>> Hi,
>>>
>>> in DOS calculations manual I couldn't find
>> anything mentioned related on empty band calculations. So my
>> question is: how do I add virtual (empty) band DOS
>> calculation or is it done by default? Is there a way to
>> specify empty bands included in calculations? I would like
>> to have both occupied and virtual DOS calculated
>>> thanks
>>> Jonas Baltrusaitis
>>> University of Iowa
>>>
>>>
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>
>
>
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