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

[Weiqiao Deng]

Thank Dr. Hutter and Adri for those useful information.
I downloaded the atomc package and will look at it. Thanks again.

Regards,
Weiqiao

On Fri, 14 May 2004, Juerg Hutter wrote:

> Hi
> 
> the easy way is to modify the file functionals.F (and lsd_func.F)
> in CPMD. If you only want to change the exchange have
> a look at BECKE88. Please not that these routines
> only have to provide the part in addition to the local
> density part.
> Exactly the same file (functionals.F) can also be used
> in the atomic code that you can download from our web page.
> (mentioned in the mail by Ari).
> For generating new PP I would use the same parameters that
> were used for similar XC functionals. You can find the parameters
> in the info sections of the PP files.
> 
> regards
> 
> Juerg
> 
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 1 635 4491
> Physical Chemistry Institute   FAX   : ++41 1 635 6838
> University of Zurich           E-mail: hutter at pci.unizh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, 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
> >
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>