[Pw_forum] error in pwcond.x calculations

[Alexander Smogunov]

On Monday 09 February 2009 08:59, Gabriele Sclauzero wrote:
> ErJun Kan wrote:
> > Dear all,
> >
> > I have reduced the size of cell, it still does not work.
> > what is the problem? thank you.
>
> I think that pwcond was not programmed in order to work with ibrav=0. Why
> don't you use an orthorhombic cell type? You should be able to specify
> atomic positions of your system also with that ibrav.
PWCOND should also work for ibrav=0 if the cell is MONOCLINIC... once again.
Regards, 
A.


>
> > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> > !and the pwcond.x calculation part:
> >  &inputcond
> >     outdir='./',
> >         prefixl='gan',
> >     prefixs = 'gan'
>
> Another problem could be here: why do you specify the same prefix for both
> left lead and scattering region? Are you sure you understood the meaning of
> those prefixes? If not, please try to read some documentation and if it's
> still not clear you can ask to this forum.
>
> >     tran_file='trans.gan1',
> >     ikind=1,
> >     iofspin = 2
> >     energy0=2.95d0,
> >     denergy=-0.1d0,
> >     ewind=3.d0,
> >     epsproj=1.d-6,
> >     nz1 =6
> >  /
> >     1
> >     0.0  0.0  1.0
> >    20
> > $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
> > For electric conductivity calculations, the error signals:
> >
> >       k(    1) = (   0.0000000   0.0000000), wk =   1.0000000
> >
> >  ngper, shell number =           211           62
> >  ngper, n2d =           211          211
> > Application 2036109 exit signals: Killed
> > Application 2036109 resources: utime 0, stime 0
> >
> > Becasue the number of atoms is small now, I do not think the problem is
> > caused by out of memory.
>
> Sorry, but wouldn't it be nice if you sign your posts and provide
> affiliation? (since this is the netiquette of this forum). Thanks!
>
> BTW, the name of Paolo is Paolo, not Palo...
>
> Gabriele