Ian, Does fhi2upf work if you start with the fhi output and strip off the param file at the end?
I can try this myself later. Eric lan haiping wrote: > Dear Paolo, > Thanks . > I then check input settings for opium , and find the wavefunctions > are already arranged by increasing 'l'. > The setting for Zn pseudopotential is following: > " > [Atom] > Zn > 8 # norb: number of orbitals > 100 2.00 - # nlm occ eigen(- means auto-generate) > 200 2.00 - > 210 6.00 - > 300 2.00 - > 310 6.00 - > 400 1.50 - > 410 0.00 - > 320 10.00 - > > [Pseudo] > 3 1.87 1.85 1.97 > opt > > [Optinfo] > 7.07 10 > 7.07 10 > 7.07 10 > [XC] > gga # lda[PZ] or gga[PBE] > > [KBdesign] > 0 # local orb > 1 # number of aug. operators > au 0.1 1.60 -3.05 # unit(gp or au) left right height(Ry) > [Loginfo] > 0 > 2.0 -4.0 4.0 > " > and for O is > " > [Atom] > O > 3 > 100 2.00 - > 200 2.00 - > 210 4.00 - > [Pseudo] > 2 1.34 1.53 > opt > [Optinfo] > 7.07 10 > 7.07 10 > conmax > [XC] > gga > " > > I donot know why these PP cannot be read by pw.x . > By the way, is there any simple method to use opium's settings in > ld1.x ? > > > Regards, > > Hai-Ping > > > On Mon, Jul 20, 2009 at 4:49 PM, Paolo Giannozzi > <giannozz at democritos.it <mailto:giannozz at democritos.it>> wrote: > > lan haiping wrote: > > > I wonder whether QE still support NCPP format > > it does, otherwise it would have issued a different message > > > or other special consideration needs to take into for opium's pp ? > > atomic wavefunctions should be in order of increasing l. > Not sure why this is needed and whethere it is really needed. > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Hai-Ping Lan > Department of Electronics , > Peking University , Bejing, 100871 > lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn > <mailto:hplan at pku.edu.cn> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
