Dear Dr. Verissimo Alves! Thank you for your answer. Unfortunately, It is not clear for me, where to find core radii. For example, this is exactly the pseudo I need: ftp://ftp.abinit.org/pub/abinitio/Psps/GGA_FHI/40-Zr.GGA.fhi
And the corresponding ini file: ftp://ftp.abinit.org/pub/abinitio/Psps/GGA_FHI/40-Zr.GGA.ini It seems, that core radii are not given at all. On 28/11/06, Marcos Verissimo Alves <[EMAIL PROTECTED]> wrote:
> Hello, SIESTA users! > > I'd be grateful if any of you can provide me a good GGA > pseudopotential for Yttrium (Y), and also for Zirconium (Zr). > > There are some at ABINIT web page, but I don't know how to convert > those pseudos to SIESTA psf/vps format. Is there any software for > doing it? > It would be sooo nice if there were... Anyway, you can always get the core radii from the pseudos in abinit's webpage, insert them in an .inp file and generate your own with ATOM. Marcos > -- > Yurko Natanzon > PhD Student > Henryk Niewodnicza?ski Institute of Nuclear Physics > Polish Academy of Sciences > ul. Radzikowskiego 152, > 31-342 Kraków, Poland > Email: [EMAIL PROTECTED], [EMAIL PROTECTED] > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
-- Yurko Natanzon PhD Student Henryk Niewodniczański Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Kraków, Poland Email: [EMAIL PROTECTED], [EMAIL PROTECTED] ICQ 132796386
