Re: [SIESTA-L] Construction of GGA pseudopotential from LDA inputdata

2006-12-16 Thread Yurko Natanzon
Oh sorry, I should have looked at this page: http://staff.aist.go.jp/t-ozaki/vps_pao2006/vps_pao.html There plenty of pseudos available for most elements, so just useful to take core radii from pseudo.NandL block of vps file. It seems that the same radii are used both for LDA and GGA, they are

Re: [SIESTA-L] Construction of GGA pseudopotential from LDA inputdata

2006-12-16 Thread Yurko Natanzon
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:

Re: [SIESTA-L] Construction of GGA pseudopotential from LDA inputdata

2006-12-16 Thread Vasilii Artyukhov
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