[Pw_forum] bands.x

[Andrea Dal Corso]

On Tue, 2014-11-11 at 11:40 -0500, Manu Hegde wrote:
> I am using this paper as reference for my K-points.
> http://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195123

Please note that the option tpiba_b requires the k points in cartesian
coordinates and in units of two pi over alat. Probably you need to use
the crystal_b option if the k points are in crystal coordinates.
Furthermore the weights of the k points must be the number of points in
each line.

xk1(1) xk1(2) xk1(3) nk1 (number of points of the line from xk1 to xk2)
xk2(1) xk2(2) xk2(3) number of points of the next line

HTH,

Andrea

> 
> Manu
> 
> On Tue, Nov 11, 2014 at 3:37 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
> wrote:
> 
> > On Mon, 2014-11-10 at 16:05 -0500, Manu Hegde wrote:
> >
> > > My outdir and prefix are consistent. I have double checked it. Could
> > > you please point me which file has the error?
> >
> > I don't know and cannot know what you did, but I know for sure that
> > your input files do not yield the problem you mention. Not for any
> > version different from v.5.0.2 (that had the problem you mention).
> >
> > P.
> >
> > --
> >  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> >  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >  Phone +39-0432-558216, fax +39-0432-558222
> >
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