[Pw_forum] US j -average not yet implemented

artee sharma mailtoartee at gmail.com
Mon Mar 16 04:43:18 CET 2009


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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