[Pw_forum] Error in bands.x

[Khalid Ibne Masood Khalid]

Thank you very much for your solution.

On Mon, Jan 26, 2015 at 3:19 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:

> 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
>
>
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