Thank you for your help, actually I am quite new in and this is not a
something 'simple' to me , earlier I thought no one would reply but now
i am happy that there is someone to whom I can ask.Thank You Again.
On 2025-02-07 14:02, Giovanni Cantele wrote:
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
[3]
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.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009 [4]
Web page: MAILSCANNER HAS DETECTED DEFINITE FRAUD IN THE WEBSITE AT
"SITES.GOOGLE.COM". DO _NOT_ TRUST THIS WEBSITE:
https://sites.google.com/view/giovanni-cantele/home [5]
Il giorno ven 7 feb 2025 alle ore 08:06 <saiyad...@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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[3] https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1530
[4] http://www.researcherid.com/rid/A-1951-2009
[5] https://sites.google.com/view/giovanni-cantele/home
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all
civilians worldwide who are victims of terrorism, military aggression,
and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
