[QE-users] Regarding K path in bands calculation.

[Giovanni Cantele]

i) it would be appreciable if you signed posts with name and affiliation
ii) more precise and focused answers are possible if you provide as many
details as possible, for example
input/output files of calculations that in your opinion are not properly
working
iii) concerning "simple" tasks like band structure calculations the
Quantum ESPRESSO web site provides quite clear documentation,
examples in the downloadable packages as well as many quite useful
tutorials.

This being said, if you mean that you specify some special points but pw.x
provides eigenvalues only at those k-points without
including points in between, it could be a matter of wrong options in
K_POINTS card.

See here: https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1530

The correct options to use are one or the other between

tpiba_b :
Used for band-structure plots.
See Doc/brillouin_zones.pdf for usage of BZ labels;
otherwise, k-points are in units of  2 pi/a.
nks points specify nks-1 lines in reciprocal space.
Every couple of points identifies the initial and
final point of a line. pw.x generates N intermediate
points of the line where N is the weight of the first point.

crystal_b :
As tpiba_b, but k-points are in crystal coordinates.
See Doc/brillouin_zones.pdf for usage of BZ labels.


Giovanni

-- 

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 <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno ven 7 feb 2025 alle ore 08:06 <saiyadmas at barc.gov.in> ha scritto:

> I have given k points for a bands calculation and its only calculating
> bands on those specific points not between but earlier in another
> structure it calculated them properly so the band structure was
> continuous now it is zigzag as the because of the problem discussed,what
> to do.
>
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