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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120727/a991ea33/attachment.htm
