[Pw_forum] bader analysis

[Giuseppe Mattioli]

>  should i repeat all calculations with PAW
> PP's.

Yes! I would not be really sure of my results without reoptimizing the system geometry, at least (maybe you can avoid vc-relax; but only you can 
decide on such issue...). Then remember to indicate in the final pw calculation the values

    nr1=2*a, nr2=2*b, nr3=2*c,

where a, b and c are found in your "standard" pw calculation output

     Dense  grid:   191162 G-vectors     FFT dimensions: (  96,  96,  96)

HTH again

Giuseppe


On Friday 31 May 2013 11:55:07 Sakhrawi Taoufek wrote:
> Dear Giuseppe, Ari, Giovani and xel,
> first of all thanks for replaying.
> 
> >1) It works well with PAW PPs only.
> >2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf)
> >calculation,
> 
> i did pw.x (vc-relax, relax, scf) calculation(vc-relax, relax, scf)
> calculation with Ultrasoft pps should i repeat all calculations with PAW
> PP's.
> 
> 
> ________________________________
>  De : Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> À : PWSCF Forum <pw_forum at pwscf.org>
> Envoyé le : Vendredi 31 mai 2013 10h11
> Objet : Re: [Pw_forum] bader analysis
> 
> 
> 
> Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel)
> I've done some test with the Bader post processing tool few months ago. I
> have found/can suggest:
> 
> 1) It works well with PAW PPs only.
> 
> 2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf)
> calculation, a new scf calculation should be done by using a denser fft
> grid than the one reported in the pw.x output; I do not now if nscf are
> implemented in this case. The convergence of Bader charges should be
> checked against the denser grid, but a factor 2 seems to be always
> sufficient to ensure convergence.
> 
> 3) As pointed out by Ari, the pp.x calculations must be done by using
> plot_num= 17, that is, the all-electron reconstructed charge density.
> 
> 4) Atoms on the cell boundaries seem to lead to severe instabilities of the
> Bader charge estimates, but I did not perform in-depth tests in this case.
> 
> HTH
> 
> Giuseppe
> 
> On Friday 31 May 2013 09:55:09 Giovanni La Penna wrote:
> > Dear Dr Sakhrawi Taoufek,
> >
> >   I used the Bader's analysis you mentioned on
> >
> > cube files generated with PP:
> > 
> > http://dx.doi.org/10.1007/s00214-011-0955-3
> > 
> > There is a problem in the core contribution
> > to charge density that MUST be included. I made
> > this manually (see article above for some details).
> > Maybe, PP improvements nowadays allow this
> > operation more easily (and more accurately).
> > 
> > HTH,
> >
> >                Giovanni
> >
> > National research council of Italy (CNR)
> > Institute for chemistry of organometallic compounds (ICCOM)
> > Sesto Fiorentino (Firenze), Italy
> > tel.: +39 0555225264 / skype: giovannilapenna
> > http://www.iccom.cnr.it/lapenna
> > 
> > On Fri, 31 May 2013, Sakhrawi Taoufek wrote:
> > > Dear all,
> > > i want to study charge transfer in interface metal/oxide with bader
> > > analysis, i looked in the archive of the forum,  found this link
> > > 
> > > http://theory.cm.utexas.edu/vtsttools/bader/
> > > but corresponds to vasp code.
> > > how can i proceed after generating a cube with pp.x??
> > > thinks
> > > 
> > > 
> > > ====================
> > > Sakhraoui Taoufik
> > > Phd student, LMCN
> > > Monastir, Tunisia
> > > ====================
> 
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>    Giuseppe Mattioli                           
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA 
>    v. Salaria Km 29,300 - C.P. 10               
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********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   ResearcherID: F-6308-2012