[QE-users] {Disarmed} Re: Regarding K path in bands calculation.

[saiyadmas at barc.gov.in]

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.cantele at 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 <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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> [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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users