[Pw_forum] Madelung Energy

Dear Mahmoud & Ali Thanks for your consideration and useful comments. I calculated my case with Makov-Payne method successfully. Ciao Yavar -Original Message- From: "Mahmoud Payami Shabestari" To: "PWSCF Forum" Date: Wed, 13 Feb 2013 22:27:48 +0330 Subject: Re: [Pw_forum] Made

[Pw_forum] Madelung Energy

Dear QE users I would like to obtain the Madelung energy of an ion embeded in a uniformly compensating charged unit cell. How can I read it from the output of a pw.x run? Thanks in advance. Yavar Taghipour Azar PhD students, Physics Group, AEOI -- next part -- An

[Pw_forum] what is the relevance between the Kohn-Sham Orbital isosurface and real molecular orbitals?

considering this, I cant understand physical relevance of isosurfaces which plotted in pw postprocess and the real molecular orbitals (HOMO, LUMO, LUMO+1). thanks in advance Yavar Taghipour Azar Condensed Matter Section, AEOI Tehran, Iran -- next part -- An

[Pw_forum] HOMO,LUMO isosurface, USPP or NCPP?

choosing USPP with NCPP? Thanks in advance. --- Yavar Taghipour Azar PhD Student Physics Group, AEOI Tehran-Iran Email: ytaghipour at aeoi.org.ir Phone: +98 (0) 21 82064556

[Pw_forum] HOMO,LUMO isosurface, USPP or NCPP?

; > > I want to plot HOMO, LUMO isosurfaces. what is the physical origin > > of difference between results from choosing USPP with NCPP? > > Thanks in advance. > > > > > >

[Pw_forum] HOMO, LUMO isosurfaces. NCPP or USPP, which is more accurate?

Dear QE users. I want to plot HOMO, LUMO isosurfaces. what is the physical origin of difference between results from choosing USPP with NCPP? Thanks in advance. --- Yavar Taghipour Azar PhD Student Physics Group, AEOI Tehran-Iran Email

[Pw_forum] HOMO,LUMO isosurface, USPP or NCPP?

Dear QE users. I want to plot HOMO, LUMO isosurfaces. what is the physical origin of difference between results from choosing USPP with NCPP? Thanks in advance. --- Yavar Taghipour Azar PhD Student Physics Group, AEOI Tehran-Iran Email

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Dear Professor Fratesi, Thank you so much for your helpful and instructive comments. Sincerely, --- Yavar Taghipour Azar PhD Student Physics Group, AEOI Tehran-Iran Email: ytaghipour at aeoi.org.ir Phone: +98 (0) 21 82064556

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-projected density of states, which one is correct method; summation over all projected dos on adsorbate atoms or calculation of local dos for the box which contains all of the atoms of adsorbate? Thanks in advance. --- Yavar Taghipour Azar PhD Student

[Pw_forum] [***SPAM*** Score/Req: 10.00/5.0] Re: (no subject)

, 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 di

[Pw_forum] (no subject)

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 Phone: +98 (0

[Pw_forum] augmentation charge importance in calculation of local dos

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 contributio

[Pw_forum] on the way of approximating a large slab

bout an "Effective Screening Medium Method" > implemented in QE, there's also an example, but I don't know much about > it) > > HTH > Guido > > Il 04/19/2012 11:57 AM, Yavar Taghipour Azar ha scritto: >> Dear QE users >> >> I want to mo

[Pw_forum] on the way of approximating a large slab

Dear QE users I want to model adsorption of a large molecule on a relatively large slab. After test convergence on the number of layers for clean surface, I found 14 layers are needed, but for well-known technical reasons (time and memory limitation), I am thinking on how can one take into a