Re: [SIESTA-L] Zr and Y pseudopotentials needed

2006-11-28 Thread Marcos Verissimo Alves
> Dear Dr. Verissimo Alves! Czesc, pre-Dr. Natanzon :) > > Thank you for your answer. Prosze. > Unfortunately, It is not clear for me, > where to find core radii. You can hack into the fhi98pp code (downloadable from http://www.fhi-berlin.mpg.de/th/fhi98md/download/fhi98PP.zip) and look for th

Re: [SIESTA-L] Zr and Y pseudopotentials needed

2006-11-28 Thread Yurko Natanzon
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/Psp

Re: [SIESTA-L] Zr and Y pseudopotentials needed

2006-11-28 Thread Marcos Verissimo Alves
> 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? >

[SIESTA-L] Zr and Y pseudopotentials needed

2006-11-28 Thread Yurko Natanzon
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? -- Yurko Nata