Dear Guido, thanks for your consideration and good comments
-----Original Message----- From: Guido Fratesi <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120702/e6ec5f1e/attachment.htm
