[Pw_forum] bader analysis

[Prasenjit Ghosh]

I was curious that whether similar issues can arise also for the case of
Voronoi charge analysis.....Any comments?

Prasenjit


On 31 May 2013 14:41, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>wrote:

>
> 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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-- 
PRASENJIT GHOSH,
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