On Thu, 2008-05-22 at 12:28 +0100, Fernando Nogueira wrote: > Dear Stefano, > > > Sorry, I forgot to add it. My input is: > > > *************** > &input > title='Cr', > zed=24., > rel=2, > config='[Ar] 3d5.0 4s1.0 4p0', > dft='PBE', > iswitch=3 > / > &inputp > lloc=0, > pseudotype=3, > file_pseudopw='Cr.UPF', > nlcc=.false., > author='FNOG', > / > 10 > 3P 2 1 2.00 0.00 1.60 2.40 0.5 > 3P 2 1 4.00 0.00 1.60 2.40 1.5 > 4S 2 0 1.00 0.00 1.60 2.40 0.5 > 4P 3 1 0.00 0.00 1.60 2.40 0.5 > 4P 3 1 0.00 0.00 1.60 2.40 1.5 > 3D 3 2 3.00 0.00 1.60 2.40 1.5 > 3D 3 2 0.00 -0.20 1.60 2.40 1.5 > 3D 3 2 2.00 0.00 1.60 2.40 2.5 > 3D 3 2 0.00 -0.20 1.60 2.40 2.5 > 3S 1 0 2.00 0.00 1.60 2.40 0.5
A few comments: The local potential cannot be US so the two radii must be the same. Then if you want to have a 4s with nonlocal projectors you need at least two energies for the 4s or you have to request a NC 4s channel setting two equal radii. With these large NC core radii the RRKJ has problems to find q_i for the semicore states so I suspect it will be quite difficult to obtain a PP with these radii but I have not extensive experience with PP with semicore states. You can also experiment with the option tm=.true. To make a pseudo with semicore states is still quite difficult with ld1. In general to make a fully relativistic PP is not so difficult if you have a good scalar relavistic PP. So I would start from the SR pseudo. Hope this helps, although the problem of making good PPs with semicore states with ld1 is not totally solved. Andrea > > Thanks, > > > Fernando > > On May 22, 2008, at 12:22, Stefano de Gironcoli wrote: > > > Fernando Nogueira wrote: > > > Dear pwscf users, > > > > > > I have been trying to generate a relativistic ultrasoft potential > > > for > > > Cr that includes semi-core electrons. So far I had no sucess: I > > > keep > > > getting the same error message about a discrepancy in the number > > > of > > > pseudo and all-electron electrons. Am I doing something wrong? Is > > > this > > > combination available through the atomic code? > > without seeing your input is quite difficult to have any ideas > > about > > your problem... > > stefano > > > > > Thanks! > > > > > > Fernando > > > > > > > > > Fernando Nogueira > > > Centre for Computational Physics and > > > Physics Department > > > University of Coimbra > > > Rua Larga > > > 3004-516 COIMBRA > > > PORTUGAL > > > > > > Phone: + 351 239410114 > > > Fax: + 351 239829158 > > > email: fnog at teor.fis.uc.pt <mailto:fnog at teor.fis.uc.pt> > > > URL: http://nautilus.fis.uc.pt/~fnog/ <http://nautilus.fis.uc.pt/% > > > 7Efnog/> > > > > > > ------------------------------------------------------------------------ > > > > > > _______________________________________________ > > > 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 > > > > Fernando Nogueira > Centre for Computational Physics and > Physics Department > University of Coimbra > Rua Larga > 3004-516 COIMBRA > PORTUGAL > > > Phone: + 351 239410114 > Fax: + 351 239829158 > email: fnog at teor.fis.uc.pt > URL: http://nautilus.fis.uc.pt/~fnog/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it
