Dear Luke, I tested this pseudopotential for Zinc bulk (Hex), and got well comparable lattice constants 2.65 , 4.97 \AA, and the bulk module is 74.2 KBar by fitting Murnaghan Equation (Energy cutoff was set to 50 Hartree) . Opium's test also gives small differences for eigenvalues from different configurations.
Is there any way to improve the quality or remove the kink you mentioned ? I forgot to check ionic potential, and just found it indeed has a large kink . thanks. regards, On Mon, Jul 20, 2009 at 10:38 PM, Luke Shulenburger <lshulenburger at ciw.edu>wrote: > Hello, > > I took a quick look at these pseudopotentials. The first thing I > found is that the problem seems to be related to the augmentation > functions. I removed the second and third line after KBdesign in the > Zn input and the potential loads into pwscf without issue. I haven't > used augmentation functions much, so I'm not sure quite what the > problem is. I know Eric Walter looks at this list from time to time, > perhaps he could comment on the reason for this. The other thing is > that the the output from opium for the Zn pseudopotential looks > somewhat strange. As an example, the plots of the ionic potential are > not very smooth at all and there are large kinks near the origin which > will likely result an a very high plane wave cutoff being necessary to > get converged results. Has this potential been tested? > > Sincerely, > Luke Shulenburger > (lshulenburger at ciw.edu) > Geophysical Laboratory > Carnegie Institution of Washington > 5251 Broad Branch Rd. NW > Washington, DC 20015 > > > On Mon, Jul 20, 2009 at 8:28 AM, lan haiping<lanhaiping at gmail.com> 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 > > > > 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 > > > > _______________________________________________ > > 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/20090720/04cfcfdc/attachment-0001.htm
