Dear Eric and Luke: I have tested the total energy over cutoff , it gives me a 60 Hatree for ZnO to get 0.003 Hatree convergence. It seems a bit large for this configuration , and i will take your suggestion to get a smooth one . Best wishes,
Hai-Ping On Tue, Jul 21, 2009 at 12:45 AM, Eric J. Walter <ejwalt at wm.edu> wrote: > > Dear Haiping and Luke, > > The kink is due to the GGA functional and it occurs in both TM and Opt > forms of the psp (and in other psp generation codes as well using similar > parameters). This does not result in a large cut-off energy, which > Haiping may have known since he probably checked the energy > convergence w.r.t. cut-off energy. (?) > > The psp can be regenerated with the directive to smooth the XC potential > before a certain radius. This is done by adding either a positive or > negative (for two different smoothing methods) after "gga" in the XC > block. If I add -0.02, I get a very nice looking potential. > > I think that any further opium questions/discussions should be sent to > the opium mailing list: opium-talk at sourceforge.net > > Hope this helps, > > Eric > > > > lan haiping wrote: > > 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 <mailto: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 <mailto: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 > > <mailto: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 <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 <mailto:Pw_forum at pwscf.org> > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > _______________________________________________ > > 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... 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