[Wannier] Regarding internal error in k points in nscf calculations

SOUMYAKANTA PANDA sp57 at iitbbs.ac.in
Sun Feb 7 14:34:34 CET 2021


I used Quantum Espresso 6.5 to interface with WANNIER90 code. I set up 6
by 6 by 6 for the scf calculation of my system. Then, I followed the
tutorial on the following official link to interface with WANNIER90.

https://www.quantum-espresso.org/resources/tutorials/shanghai-2013/hands-on-wannier/wannier-tutorial.pdf

I used kmesh.pl code to generate 6 by 6 by 6 k point to run the nscf
calculation but received following error.
     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a serial algorithm will be used
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine irrek_nc (1):
     Internal problem with k points
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Would anyone please give me some suggestions on how to solve this problem?
Thank you very much.


Best regards

Soumyakanta Panda

Research scholar, IIT Bhubaneswar

India

Email Id: sp57 at iitbbs.ac.in

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