Dear Vasilii, thank you for the information. Yes, there are some input file templates available together with ADPACK sources, so I can take cutoff radii. Unfortunately, not all the elements I need are available.
I put below the link for other users to make use of this: http://staff.aist.go.jp/t-ozaki/adpack/adpack.html On 16/12/06, Vasilii Artyukhov <[EMAIL PROTECTED]> wrote:
I think that you could use the radii from Dr. Ozaki's database of pseudopotentials for OpenMX. Since the method is essentially the same, and the database is said to be more or less tested, everything should be OK, although I didn't have the time to try this myself yet. You can find the parameters in the beginning of the .vps files, where ADPACK (Ozaki's pseudo generation program) dumps the whole input file. If anything is unclear, you can simply consult the ADPACK manual. Just take the radii and run ATOM with them, or, even better, use the Octopus ( www.tddft.org) web interface for generation of pseudos with ATOM, it's quite convenient. 2006/12/13, Oleksandr Voznyy <[EMAIL PROTECTED]>: > The important thing is to take cutoff radii somewhere close to the > wavefunction maximum. > The LDA and GGA wavefunctions won't differ that much in terms of maxima > positions. > So LDA input would be a good starting point for GGA pp generation. > > If you are talking about NLCC core radii, I suggest you to verify it > yourself by looking at core charge, all-electron charge and pseudo > charge plots. > The NLCC core radii in some pseudos in the database are just non-sensical. >
-- 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]
