[Pw_forum] US j -average not yet implemented

[artee sharma]

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://lists.quantum-espresso.org/pipermail/users/attachments/20090317/e4716e51/attachment.html>