Dear all QE users and Prof. Guido Fratesi, I have a doubt... Electron localization function calculations does not make much sense when using ultra-soft pseudopotentials.
Is it true? although USPP takes into account the charge removal due to smoothness of pseudo states by adding augmentation charges. regards, sonu ========================================== Sonu Kumar Phd Student,Physics Department Indian Institute of Technology ,Delhi-110016, India web:-http://www.iitd.ac.in/ ========================================== On Mon, Jul 2, 2012 at 6:16 PM, Yavar Taghipour Azar <ytaghipour at aeoi.org.ir > wrote: > Dear Guido, > > thanks for your consideration and good comments > > > > > -----Original Message----- > From: Guido Fratesi <fratesi at mater.unimib.it> > To: pw_forum at pwscf.org > Date: Mon, 02 Jul 2012 14:39:11 +0200 > Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] (no subject) > > Dear Yavar, > > you are going to miss the contribution of the augmentation charge to the > |psi|^2. That is not important if you are interested in spacial regions > far from any atom (small or zero overlap with the augmentation spheres); > that might instead be important if you want a quantitative analysis in > the atomic region. For the latter, however, the analysis of the > atom-projected DOS could be much more useful (or you could implement > augmentation charge contributions). > > PS please write to the list only, not to personal addresses. > > Guido > > > On 07/02/2012 02:26 PM, Yavar Taghipour Azar wrote: > > > > Dear QE users > > > > I want to divide my case to some boxes and analyze local dos for them; > > especially, I want to investigate contribution of different parts of cell > > near the band edges. > > I have used Ultra-soft Pseudopotentials in my calculations. By > considering > > that augmentation charge contribution is not included in local dos > > calculations, is that led to losing some information about electronic > > structure? > > > > Thanks in advance. > > > > > > ------------------------------------------- > > Yavar Taghipour Azar > > PhD Student > > Physics Group, AEOI > > Tehran-Iran > > > > Email: ytaghipour at aeoi.org.ir > > > <javascript:top.openWin('/WorldClient.dll?Session=QQUMKJC&View=Compose&New=Yes&To=ytaghipour% > 40aeoi.org.ir','Compose',800,600,'yes');> > > Phone: +98 (0) 21 82064556 > > ----------------------------------------------------------- > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Guido Fratesi > > Dipartimento di Scienza dei Materiali > Universita` degli Studi di Milano-Bicocca > via Cozzi 53, 20125 Milano, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > 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/20120702/d7a84331/attachment.htm
