The ABINIT Users Mailing List ( CLOSED )

[Samantha Jenkins <Samantha.Jenkins@htu.se>]

Dear Petr

> I don't know if I have explained well the situation. In our analysis we use the valence electron density 
> (calculated by Abinit) AND the core electron densities (for each type of atom) generated by the fhi98PP 
> (i.e. the core density corresponding to the pseudopotentials used in the calcul=> *.fc). All these 
> files give the density in the real space (valence density => equidistant grid in elementary cellule,
> core density => radial logarithmic grid) and whole our analysis is then based on 3D interpolation in real 
> space!!! 


Ok, I did not know that it was OK to do this adding back in of core charge.

> All what you need is the output density file *_DEN of abinit (valence) and the files *.fc 
> (for all elements), generated together with your pseudopotentials by fhi98PP. The precision of the charge
> determined in this way is usually something about 0.003 electrons (even at the surfaces). 

What is fhi98PP that sounds like a DFT code ? How good is abinit for 
properties at the BCP?, sounds very good for the integration quantities 
but I am more  interested in the point properties at the BCP.

Best wishes

Samantha J.

> Best wishes 
> Petr Casek  
>
>
>  
>
> > Dear Petr,
> >
> > Thankyou for your prompt reply, I can see why you don't use psuodopotentials 
> > with AIM since many people want to calculate Bader charges etc.
> >
> > Can you calculate G and V at the BCP as well, (using localised basis sets of 
> > course).
> > So I will have to use localised basis sets, I take it their is a library of 
> > these avaliable, are they optimised for different envíroments. Is the format 
> > of these basis sets similar to any other standard forms.
> >
> > Thanks again,
> >
> > Best wishes
> >
> > Samantha J.
> >
> >
> > Bader analysis is already implemented in 3.4 branche of Abinit (see Release notes) as the 
> > postprocessing tool (aim). The short help for the latter is in the Infos subdirectory 
> > (aimhelp.*). With this tool it is possible to obtain all basic quantities of Bader theory,
> > i.e. Bader charge, critical points (with eigenvalues and eigenvectors of Hessian), the volume of 
> > Bader atom and of course Bader surface. So far we have not touched the problem with the using of
> > pseudopotentials in this analysis (but you can always see in the output separate contributions 
> > of core and valence electrons to the Bader charge and so estimate possible problems)
> >
> > Best wishes
> > Petr Casek
> >
> >
> >    
> >
> > > Dear abinit users,
> > >
> > > I am new to abinit, can you tell me if abinit can be used to obtain AIM 
> > > (atoms in molecules, Bader analysis) using psuedopotentials? I am looking for 
> > > these quantities at the BCP (bond critical point) only?
> > > Such and rho and laplacian (rho) and the eigenvectors.
> > > I know that psuedopotentails and AIM are in principle OK as long as the psuopotential is not too hard core. 
> > >
> > >
> > > Thanks for any advice,
> > >
> > > Best wishes
> > >
> > > Samantha J
> > >
> > >      
> > Dr. Samantha Jenkins                 H       Ph. +46 (0)520 475318
> > Dept. of Informatics & Mathematics    \      Fax +46 (0)520 475399
> > University of Trollhattan/Uddevalla    O:    Samantha.Jenkins@htu.se
> > P.O. Box 957, Trollhattan             /      S.Jenkins@physics.org
> > SE 461 29 Sweden                     H                    
> >
> >