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

[Juerg Hutter]

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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