Dear Dr. Axel, You said ld1.x cannot generate van-style* ultrasoft* pseudopotential, but can ld1.x generate van-style *norm-conserving* pseudopotential? I think ld1.x can't make it.
Regards! Yuewen 2012/8/6 Yue-Wen Fang <yuewen.fang at gmail.com> > > 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/ad80aa12/attachment.htm
