Dear GS, thanks for the suggestion. cheers artee On Mon, Mar 16, 2009 at 1:34 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:
> > > artee sharma wrote: > > Dear all, > > I have an input like shown below: > ... > > > / > > ATOMIC_SPECIES > > Pt 195.09 Ptrel.RRKJ3.UPF > > Ce 140.116 Ce_lda_sc.UPF > > O 16.00 O.pz-rrkjus.UPF > > This problem was already discussed in a very old post, please see > http://www.democritos.it/pipermail/pw_forum/2005-January/001940.html > things haven't change much since that time (for this specific issue). > > > > > > > But its showing error which says "*US j -average not yet implemented*". > > What does it mean?? does it has something to do with the pseudo file of > > Pt (Ptrel.RRKJ3.UPF)?? > > It has, since this pseudopotential has been generated in order to include > spin orbit > coupling effects (irel=2 in ld1.x input), and it is usually refered as a > 'fully-relativistic' (FR-PP). > If you want to include spin-orbit effects in your calculations (through > PPs) you must specify > noncolin= .TRUE. > lspinorb= .TRUE. > in the system namelist. > You should also use FR-PP for the other elements (or at least for the heavy > ions). > If you're not interested in SO-coupling, you can use scalar-relativistic PP > (irel=1) for > Pt, which include part of the relativistic effects (but not spin-orbit > splittings). > > Regards > > GS > > > > > > > thanks in advance > > A K S > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090317/e4716e51/attachment.htm
