[CPMD-list] fhi2cpmd pseudopotential converter. testers needed.

[Ari P Seitsonen]

Dear Axel & other CPMD'ers,

  This is a nice tool for getting the pseudos generated with the FHI98PP
package to the format recognised by CPMD (an alternative is the modified
'psgen' script posted to the list earlier). Just as a comment to you
points:

 a) This is not so crucial, it's just used for user's convenience in a
   check, it doesn't change anything in CPMD

 b) Hmm, the normalisation seems to be the same as in the 'psgen' so I
   guess that you're consistent - and even correct? ;) As far as I
   remember also the wave functions need a different normalisation
   [1/sqrt(4pi)] to be consistent with the other programs used to generate
   pseudos for CPMD, however I believe that they are always normalised
   within CPMD, so maybe it's just cosmetics (or maybe it changes
   something when projecting the CPMD wave functions onto the atomic wave
   functions from the pseudo file)

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
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 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Sat, 4 Sep 2004, Axel Kohlmeyer wrote:

> 
> hello everybody,
> 
> since the topic of pseudopotential creation came up in a previous
> mail, it may be a good idea to used the attention to that topic.
> please find attached an attempt to write a conversion tool for 
> pseudopotentials generated with the fhi98PP package to
> the native cpmd format. in contrast to the previously posted
> scilab script, this is written in c (so it should be compilable
> everywhere) and there should be no manual fixup of the 
> resulting file needed. as far as i can tell, it seems to work 
> correctly, but it would be very nice if any of you could review
> and test it.
> there are two major points, where i would like to 
> have some proof:
> 
> a) the mapping of the fhi DFT functional codes to the 
>    respective CPMD code numbers.
> b) the normalization of the NLCC density.
> 
> any comments are appreciated,
> 	axel kohlmeyer.
> 
> -- 
> 
> =======================================================================
> Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
> Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
> Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
> D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> =======================================================================
> 
>