[Pw_forum] Plotband.x

[Manu Hegde]

Hi Giovanni,

Thanks for your advice.

I have calculated band structure for the zinc blende GaP lattice. When I
plotted using gnuplot it looks okay (plotgnu_gap.ps).  But .ps format from
the plotband.x (plotband_gap.ps) does not look properly and there some
bands crossing. I am not sure why it is happening like this.  I have
attached both the files.

Regards,
Manu

Dr.Manu Hegde
Postdoctoral Fellow
Department of Chemistry
University of Waterloo

Waterloo, ON, N2L 3G1


On Wed, Apr 6, 2016 at 6:26 AM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> Quite likely, you did not calculate the band structure along a path in the
> Brillouin zone, but used the output of the scf calculation (k-point grid).
> After running pw.x with calculation=‘scf’ or calculation=‘relax’,
> you need to rerun it with a new input file, calculation=‘bands’ and
> K_POINTS card containing a suitable path of k-points. See also examples of
> band structure calculation included in the QE-package.
>
> You can set Emin (Emax) to the value of the lowest (highest) eigenvalue),
> unless you need to select some specific energy range.
>
> Giovanni
>
> PS Users of this forum are usually kindly requested to sign messages with
> affiliation
>
> On 06 Apr 2016, at 05:25, Manu Hegde <mhegde at uwaterloo.ca> wrote:
>
> Hello All,
>
> I was trying to plot band structure of PbTiO3, I could only see dots in
> bands.ps file. I am not sure what is the reason for this. Is it due to
> the wrong k-point selection?. I am also not sure about energy selection
> along y-axis (Emax, Emin). I have attached bands.ps file please have a
> look. Please help to overcome from this problem.
>
> Thanks and Regards
>
> Manu
> <pbtio.bands.ps>_______________________________________________
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> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
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>
>
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