[Pw_forum] GWW for metal

[Stefano Baroni]

I am a bit confused about the names of the oces. in any case. the number of empty states is always important in GW calculations. recent implementations of GW in QE (I do not know how they are called, GWW, or maybe GWL) use implicit methods that sum over all of the empty states. when emty states are explicitly summed, the number of them is never a god measure of the quality of the calculation. the energy cutoff below which empty states are included in the sum should be used instead, IMHO. SB
 
On Jun 21, 2010, at 9:47 AM, ali kazempour wrote:

> Dear Stefano
> Thanks for reply. I have another question:
> In GW calculation the number of empty states is important, But as I found in GWW It is independent of empty states Unlike SAX( that the nbnd is 4*valence band)? Am I right?
> Thanks
> 
> Ali Kazempour
> 
> 
> 
> Fritz-Haber-Institut fax : ++49-30-8413 4701
> der Max-Planck-Gesellschaft
> Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
> D-14 195 Berlin-Dahlem / German
> 
> --- On Sun, 6/20/10, Stefano Baroni <baroni at sissa.it> wrote:
> 
> From: Stefano Baroni <baroni at sissa.it>
> Subject: Re: [Pw_forum] GWW for metal
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Sunday, June 20, 2010, 11:52 PM
> 
> NO - SB
> 
> On Jun 21, 2010, at 8:00 AM, ali kazempour wrote:
> 
>> Dear all
>> Can GWW be used for obtaining  QP spectra in metals or unpaired states?
>> Thanks a lot
>> 
>> Ali Kazempour
>> 
>> 
>> 
>> Fritz-Haber-Institut fax : ++49-30-8413 4701
>> der Max-Planck-Gesellschaft
>> Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
>> D-14 195 Berlin-Dahlem / German
>> 
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> 
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
> 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
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