[Pw_forum] Plotband.x

[Giovanni Cantele]

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 <http://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 <http://bands.ps/> file please have a look. Please help to overcome from this problem.
> 
> Thanks and Regards
> 
> Manu
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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
Web page: http://people.na.infn.it/~cantele

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