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.cant...@spin.cnr.it <giovanni.cant...@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 <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. > > _______________________________________________________________________________ > 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
