The ABINIT Users Mailing List ( CLOSED )

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

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                    
> 


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