[Pw_forum] US j -average not yet implemented

Gabriele Sclauzero sclauzer at sissa.it
Mon Mar 16 09:04:00 CET 2009

artee sharma wrote:
> Dear all,
>  I have an input like shown below:  

>  /
> 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
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).



> thanks in advance
> A K S
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