[CPMD-list] How to fit plane-wave pseudopotentials for customized functional?

[Ari P Seitsonen]

Dear Weiqiao,

  There are a couple of programs for generating pseudo potentials in a 
form understood by CPMD, you can modify those programs to include your new 
functional. One such program is 'atomc', available at

http://pciwww.unizh.ch/pci/hutter/information/information.html

    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)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Thu, 13 May 2004, Weiqiao Deng wrote:

> Dear all,
> 
> Our group developed a new DFT functional quite similiar to BLYP. I am
> trying to write it into CPMD code. I have a question whether there
> is a program to fit the plane-wave pseudopotential for customized
> functional? I will appreciate it a lot if you can give me some
> hints. Thanks in advance.
> 
> Regards,
> Weiqiao
> 
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>