[Pw_forum] bader analysis

[Sakhrawi Taoufek]

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                            
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