[Pw_forum] US j -average not yet implemented

[Gabriele Sclauzero]

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