[Pw_forum] US j -average not yet implemented

[artee sharma]

Dear Emmine,
  thanks for your prompt reply. i am new to DFT calculations. Mostly i cud
not understand your message. can you please tell me how to rectify it. Do i
need to change the pseudopotentail file?? thanks a lot
asha

On Mon, Mar 16, 2009 at 12:55 PM, e kb <eminekb at yahoo.com> wrote:

>   Dear AKS,
> If I got it correctly, the code uses the fully relativistic pseudopotential
> as a scalar rel. one if a non collinear calculation is not asked for. This
> is done in average_pp.f90 it seems, where you get the error which tells you
> the problem: j-average is not implemented for ultrasoft pseudopotentials. I
> might be wrong though, this is just the info that i got by 'grep'ping twice.
> Cheers,
> Emine kucukbenli, PhD student, SISSA, Italy.
>
> --- On *Mon, 3/16/09, artee sharma <mailtoartee at gmail.com>* wrote:
>
> From: artee sharma <mailtoartee at gmail.com>
> Subject: [Pw_forum] US j -average not yet implemented
> To: pw_forum at pwscf.org
> Date: Monday, March 16, 2009, 5:43 AM
>
>
>  Dear all,
>  I have an input like shown below:
>
>
>  &control
>     calculation='relax',
>     pseudo_dir = '',
>     outdir='',
>     tstress = .true.
>     tprnfor = .true.
>     prefix=''
>     wf_collect= .true. ,
> /
>  &system
>     ibrav=0,
>     nat= 95,
>     ntyp=3,
>     ecutwfc = 30.0,
>     ecutrho = 180.0,
>     occupations='smearing',
>     smearing='methfessel-paxton',
>     degauss=0.003,
>     nbnd=400,
>  /
>  &electrons
>     conv_thr = 1.0e-6,
>     mixing_beta = 0.1,
>  /
>  &ions
>  /
> ATOMIC_SPECIES
> Pt 195.09   Ptrel.RRKJ3.UPF
> Ce 140.116  Ce_lda_sc.UPF
> O  16.00    O.pz-rrkjus.UPF
>
> CELL_PARAMETERS
>   20.4500    0.0000    0.0000
>   0.00000   20.4500    0.0000
>   0.00000    0.0000   20.4500
>
> ATOMIC_POSITIONS (crystal)
> Ce      0.10000     0.05000     0.02000
> Ce      0.25500     0.21000     0.02000
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> ...
> O       0.37500     0.61500     0.37500
> O       0.62500     0.37500     0.39500
> O       0.37500     0.32500     0.37500
>
> K_POINTS {automatic}
> 4  4  4  0  0  0
>
>
>
> 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)??
>
>
> thanks in advance
> A K S
>
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