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>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 > 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/20090720/8a294cd6/attachment.htm
