[Pw_forum] k points weights

[Franklin Zhan]

I think k point weight affects the DOS result.
regards,

franklin




> Date: Fri, 27 Jul 2012 09:39:54 +0100
> From: d.tiana at bath.ac.uk
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] k points weights
> 
> As remembered in many QE tutorials, weights are meaningless in NSCF  
> calculations such as band ones.
> 
> by the way when required (for instance during optimisation) weights  
> are simply related to the multiplicity of the points and can be  
> obtained looking International Cryst tables or Bilbao Cryst server.
> 
> Regards
> Davide
> 
> >
> > Message: 1
> > Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
> > From: Sohail Ahmad <sohailphysics at yahoo.co.in>
> > Subject: [Pw_forum] k points weights
> > To: Plane Wave <pw_forum at pwscf.org>
> > Message-ID:
> >         <1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear Pw users
> >
> > In example 01 of version QE-4.2.3
> > In band.in file k points are given as
> > ?K_POINTS
> > ?28
> > ?? 0.0 0.0 0.0 1.0
> > ?? 0.0 0.0 0.1 1.0
> > ?? 0.0 0.0 0.2 1.0
> >
> > while
> >  in lab exercise2
> >  day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held
> >  in Santa Barbara
> > http://media.quantum-espresso.org/santa_barbara_2009_07/
> > 36
> > ?? 0.5 0.5 0.5? 1
> > ?? 0.4 0.4 0.4? 2
> > ?? 0.3 0.3 0.3? 3
> > ?? 0.2 0.2 0.2? 4
> > ?? 0.1 0.1 0.1? 5
> >
> > Now my question is whether i should write weights or the simply serial no.
> > in band.in file
> > i believe it should be its weitghs then the question is how to claculate
> >
> > Sohail Ahmad
> > King Khalid University
> > Saudi Arbia
> 
> 
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