I am sorry for asking the question at inappropriate/unsuitable thread.
========================================== 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 8:26 PM, Guido Fratesi <fratesi at mater.unimib.it>wrote: > Dear Sonu, > the thread was about the local density of states, not the ELF. > Guido > > On 07/02/2012 03:12 PM, Sonu Kumar wrote: > > 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 <mailto: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 > > <mailto:fratesi at mater.unimib.it>> > > To: pw_forum at pwscf.org <mailto: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 <mailto:ytaghipour at > > aeoi.org.ir> > > > > > > <javascript:top.openWin('/WorldClient.dll?Session=QQUMKJC&View=Compose&New=Yes&To=ytaghipour% > 40aeoi.org.ir > > <http://40aeoi.org.ir>','Compose',800,600,'yes');> > > > Phone: +98 (0) 21 82064556 > > > ----------------------------------------------------------- > > > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org <mailto: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 <mailto:Pw_forum at pwscf.org> > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto: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 > > > > -- > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120703/a4b2f0ee/attachment.htm