> three comments: > 1: it makes *very* little sense to create a virtual Ti-O pseudopotential > Dr. Axel, I want to create a virtual F-O pp in fact, Ti-O was proposed as an example.
> 2: last time i checked, ld1.x could not create vanderbilt style ultasoft > pseudopotentials. both potentials have to be of the same type *and* > then use the same valence configurations and pseudization > In my latest work, I need the F-O virtual vanderbilt style pp, but present PPs of F and O downloaded from the quantum espresso website cannot be used by virtual.x to create a new virtual pp because of different nql and nqlc. So I have to use ld1.x to create new pp of F and O. I checked the Input file description of ld1.x in quantum espresso, it tells us some details about "tm" index that * .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)] * .false. for Rabe-Rappe-Kaxiras-Joannopoulos pseudization [PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)] Is it means that we only can get tm style and rrkj style pp using ld1.x? If it is, is any other way to get vanderbilt pp of F and O? > 3: pseudopotential generation is a bit of a black art. it is highly > recommended that you spend more time learning and understanding > the process before messing with this. there are many ways to > mess up a pseudopotential, even if you follow the general instructions. > Yeah, the pp generation is actually a challenge thing for me and need much experience. The process is involved too many parameters. Thank you very much Yuewen > axel. > > > how about just reading through the sources? > a quick survey with grep reveals that nqlc is > 2*lmax+ with lmax being the maximum l of > the beta functions in the pseudopotential. > Sorry, Dr Axel, I know it is far more than enough by just reading the sources because I am a newcomer. I haven't been skilled in using grep index, thank you for your instruction and i will take more efforts to make it. > axel. > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120806/a1d25479/attachment.htm
