[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090316/714b5282/attachment.html>
More information about the users
mailing list