Dear Eric, I tried fhi2upf, it works fine after i stripped off the param file at the end. I still a problem . In opium, the configuration for PP generation only pseudos 3 shells , i.e. , 4s/4p/3d, while fhi2upf inquire me to set 4 shells . What should i deal with this situation ?
Best wishes, Hai-Ping On Mon, Jul 20, 2009 at 10:44 PM, Eric J. Walter <ejwalt at wm.edu> wrote: > > 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 > > > > _______________________________________________ > Pw_forum mailing list > 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, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090720/5b686524/attachment.htm
