(Most of) the different pseudopotentials refer to different XC funcitonals. Which one to use depends on which approximate XC you are interested in.
Stefano de Gironcoli, SISSA and DEMOCRITOS shoutian sun wrote: > >Dear all, > >There are so many pseudopotential files available in > www.pwscf.org/pseudo. > >And which one is most perfect.For example Al: > >Al.pbe-rrkj.UPF </pseudo/1.3/UPF/Al.pbe-rrkj.UPF> Al.pz-vbc.UPF > </pseudo/1.3/UPF/Al.pz-vbc.UPF> Al.pbe-n-van.UPF > </pseudo/1.3/UPF/Al.pbe-n-van.UPF> >Al.pw91-n-van.UPF > </pseudo/1.3/UPF/Al.pw91-n-van.UPF> Al.blyp-n-van_ak.UPF > </pseudo/1.3/UPF/Al.blyp-n-van_ak.UPF> Al.bp-n-van_ak.UPF > </pseudo/1.3/UPF/Al.bp-n-van_ak.UPF> > > > >The troubleshooting in the manual said that ' maybe your system does > have >negative or strange phonon frequencies with the approximations > you used '. > > > >Could anyone tell me which pseudopotential I have to choose if I > encountered the >problems. Thank you so much. > >Regurds > > > ------------------------------------------------------------------------ > ?????????? > <https://member.cn.yahoo.com/cnreg/reginfo.html?id=89034> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
