The ABINIT Users Mailing List ( CLOSED )

[Steven Homolya <steven.homolya@spme.monash.edu.au>]

On Fri, 16 Jul 2004 02:15 am, Wu Rongqin wrote:
> Good. As I used the Teter-type extended norm-conserving pp, the results are
> much better. From this I see that how important the configuration of a pp
> is. If one can teach me how to use fhi98pp to generation the pps. I promise
> to generate and test all the pps through the periodical table! Anyone like
> to teach me?

I like your enthusiasm! But "to generate and test all the pps through the 
periodical table" is no mundane task. Also, "one size fits all" PPs will not 
be optimal or suitable for many calculations.

There is no easy way. If you want to use fhi98pp, you'll have to suffer for 
it 
(like the rest of us do). Read and reread the manual and references, and play 
around with the programs in the package until you get somewhere. It took me a 
few days to generate some usable PPs for transition metals (for non-magnetic 
elements w/o spin-orbit). You could also try another package, e.g., OPIUM. Or 
go with PAW instead.

Good luck,

Steve

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637