The ABINIT Users Mailing List ( CLOSED )

[Deyu Lu <dylu@ucdavis.edu>]

On Wed, 2006-08-16 at 01:46 +0200, dylu@ucdavis.edu wrote:
> Hello, Abinit users:
>        I have a question regarding the pseudopotential file conversion. 
> The pseudopotential files were originally generated in GP 
> (http://eslab.ucdavis.edu/).
>  The format of the file is quite simple: the pseudopotential (in unit of 
> Ha) and 
> wavefunction (more precisely, psi/r) data of each orbital are stored on a 
> linear grid. 
> The conversion to FHI format seems to be straightforward, however the FHI 
> grid is not linear, 
> i.e.,  r_i/r_{i-1)=const.

I apologize. It should be a log grid.

Deyu

>  related to a quantity "amesh" instead of r_i-r_{i-1}=const.
>        I'm hoping that abinit does the numeric interal based on the real 
> value of the mesh 
> instead of using the single variable "amesh", but not certain after briefly 
> browsing the source 
> code. If this is the case, I can set "amesh" to an arbitrary number and let 
> the code figure the rest out. 
> Otherwise, shall I convert it to a format other than FHI?
> 
>        Thanks
>        Deyu