The ABINIT Users Mailing List ( CLOSED )

[amall ramanathan <paddu46@yahoo.com>]

Hi,

Thanks, for the site info. it was extremely helpful.

Amall

Guillaume Dumont <dumont.guillaume@gmail.com> wrote:

Hi,

You may also want to try the pseudopotentials designed by Prof. Rappe's group. They generated a lot of LDA and GGA pseudopotentials with the Opium package, these can be found at

http://lorax.chem.upenn.edu/Research/psp_gga.html

You can download the abinit fhi file, and the input file for the opium package. So that, if the pseudo does not give the results you are seeking, at least you get something to start off with.

Hope this helps.

On 11/13/06, Matthieu Verstraete <mjv500@york.ac.uk> wrote:

Hello,

I would suspect that if the GGA one is bad the LDA one will be similar
(though not always, the functionals can in some cases behave quite
differently). Simply, the cutoff radii are the same in both cases.

In papers this practice of mixing xc is frowned upon. Very strange
results, though. Why are you running it with sppol in the first place?
(not to say the result is ok, of course). Is the lattice parameter ok in
sppol=1? Any output snippets/abinit versions/other info to share with us?
Nettiquette, people, nettiquette!

ciao

Matthieu

--
================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14

--
Guillaume Dumont
=========================
guillaume.dumont.1@umontreal.ca
dumont.guillaume@gmail.com
(514) 341 5298
(514) 343 6111 ext. 13279

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