> Well, I've browsed back through the list archives, I think, up to June > or something, but perhaps the discussion you refer to has escaped from > my attention.
See the e-mail from Yurko Natanzon (subject: Zr and Y pseudopotentials needed), from Nov. 28th, and the following ones. No need to go too deep into the archives :) > Of course, you can always take the pseudopotenital generation > parameters from some other source and generate them - but then, why > did they mention ABINIT and no other code? It turns out that ABINIT > pseudos are by no way better suitable for SIESTA than any other psudo > format! Probably because the ones at the abinit webpage are Troullier-Martins. Of course the abinit format is not compatible with the siesta one. The issue here is not the file format, but the type of pseudo instead. I guess pwscf, for example, is not mentioned to avoid people concluding quickly, but erroneously, that ultrasoft pseudos could be used with siesta. > > What I'm pretty sure about is that there's some XML pseudopotential > format that is readable by both codes, but it isn't documented yet. > Does anybody have a clue on how to use that? If you find out, let us know :) Marcos > > 2006/12/1, Marcos Verissimo Alves <[EMAIL PROTECTED]>: >> They can, but not with a direct copy from the abinit pseudos website. If >> you manage to get the rc's from the output/input files at the abinit >> website, it's just a matter of setting the rc's in the .inp files for the >> ATOM program and generate your own. In the siesta webpage there is a link >> saying that the pseudos from abinit can be used with siesta, but this is >> correct only in the sense that they are troullier-martins norm-conserving >> pseudos, which siesta does use. Or, if you write your own conversion >> program, you can convert the formats, if possible. >> >> This subject has just been discussed a few weeks ago and before that, >> some >> months ago, in this very mailing list. Sometimes it's worth checking the >> mailing list archives for the answer before posting a technical question. >> In the process, you might even learn some spanish, which doesn't really >> hurt at all... :) >> >> To developers and maintainers: maybe a FAQ/wiki, could be written and >> published both in the manual (FAQ only) and website (FAQ/wiki)? If >> someone >> sets up the wiki site, I can write some entries for these technical >> issues, in my totally spare time... :)) >> >> Cheers, >> >> Marcos >> >> >> > Hello everyone, >> > >> > I recall reading something about the fact that the pseudos from the >> ABINIT >> > database could somehow be used with SIESTA, but I can't find that bit >> now. >> > Is it just false memory, or is it really possible to do that? I also >> found >> > out that both codes can read pseudos in XML format, but neither ABINIT >> nor >> > SIESTA documentation have any info on that. Does anyone have a clue? >> > >> > Regards, >> > Vasilii >> > >> >> >> -- >> 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! >> > -- 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!
