[Pw_forum] US j -average not yet implemented

[e kb]

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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