The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@yk.rim.or.jp>]

I am not so willing to reply, because this is the ABINIT ML, 
not the FHI98PP/FHI98MD ML, but I will post this as a reminder...
(Yes, I am aiming at a contribution to the FAQ. ;-) )

You might want to help yourself by reading/understanding 
the relevant documents on the FHI98PP page:
  http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/
in particular,
The review paper:
  http://www.fhi-berlin.mpg.de/th/publications/CPC-119-67-1999.pdf
The tutorial :
  http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/tutorial.ps

You can refer to the talks in some workshops related to FHI98PP.
- http://www.fhi-berlin.mpg.de/th/fhi98md/ 
 (find the hyperlinks at the very ending part of the WEB page)
- 
http://cst-www.nrl.navy.mil/~erwin/abinit/workshop02/presentations/10-Fuchs.pdf

Further, in the FHI98PP source archive, you can find the examples
and the sample inputs:
~fhi98PP/Dplay
~fhi98PP/sample/
~fhi98PP/training/
~fhi98PP/bin/Elements/

Once you understand all in the above, 
you can find the solution very easily by yourself.
Please take enough time to follow them, first.
No pains, no gains... Let us enjoy self-learning !
(just in case no one could not help due to some reasons, 
 e.g. on vacation, unfortunately ...)

Good continuation,
Masayoshi

On Fri, 6 Aug 2004 14:39:55 +0200
"Chun Li " <chun.li@mf.mpg.de> wrote:

> Dear all,
>  
> I have one more question about fhi98PP. If I want to add the cutoff
> radius in the ini file, can I just add the variable in the first line of
> the ini file? For example:
>  
> 30.00  6  2  1.5  3  0.00 : z  nc  nv rct iexc rnlc
>     1  0   2.00      : n  l   f 
>     2  0   2.00
>     2  1   6.00 
>     3  0   2.00
>     3  1   6.00
>     3  2  10.00
>     4  0   2.00
>     4  1   0.00
> 2  h                 : lmax  s_pp_def
>  
> But if I want to set different cutoff radius for different orbits, how
> to set the values then? Could anybody help me? Thank you in advance.
>  
> Best regards.
>  
> Chun Li