[Pw_forum] Error in bands.x

[Andrea Dal Corso]

The problem is k point 89

        0.3333300000    0.3333300000    0.0000000000    1.0

It is very close to a high symmetry point, but it is not the high
symmetry point

0.33333333333    0.33333333333    0.0000000000    1.0

and this confuses the routine of QE that finds the small group of k.
It finds the identity and one rotation of 120, but it misses the other
rotation.   

In your case the solution is to give the k points with more digits.


HTH,

Andrea

On Sun, 2015-01-25 at 13:17 +0600, Khalid Ibne Masood Khalid wrote:
> Dear Sir,
> I have attached my example here. I have attached only the bash script file
> and the erroneous output file. You need to edit the script file a little
> bit if you wish to run the file.
> 
> Thank you
> 
> On Sat, Jan 24, 2015 at 9:19 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
> wrote:
> 
> > On Sat, 2015-01-24 at 00:09 +0600, Khalid Ibne Masood Khalid wrote:
> > > I am using Quantum Espresso 5.1.1 in ubuntu 13.04
> >
> > then please provide an example that produces the error you mention
> > and that can be easily run
> >
> > Paolo
> > >
> > >
> > > Thank you
> > >
> > >
> > > Khalid Ibne Masood
> > > M.Sc student
> > > Bangladesh University of Engineering and Technology (BUET)
> > >
> > > On Sat, Jan 24, 2015 at 12:03 AM, Paolo Giannozzi
> > > <paolo.giannozzi at uniud.it> wrote:
> > >         On Fri, 2015-01-23 at 23:30 +0600, Khalid Ibne Masood Khalid
> > >         wrote:
> > >
> > >
> > >         >  I am having a problem with bands.x
> > >
> > >         version?
> > >
> > >         --
> > >          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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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it