I cannot reproduce your problem with a reduced version of your run. Please note that - ecutrho should be 4*ecuwfc for norm-conserving pseudopotentials - variable-cell with hybrid functionals often exhibits strange oscillations for no clear reason. For a simple system (rocksalt structure) , it is much faster to find the minimum of the E(V) curve. - unless you have computer time to waste, you should use a reduced cutoff for exchange calculation (ecutfock), less k-points, a coarser q-vector grid (nqx1,nqx2,nqx3), at least in the first stages of the calculation. Then you may refine the calculation, if so desired.
Paolo On Sat, Feb 12, 2022 at 4:01 PM Jagapathi Babu <bjbabu...@gmail.com> wrote: > Hello everyone, hope you are doing well. > I am trying to calculate the HSE bandstructure for MgO, while running > VC-RELAX i am getting error as shown below: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 1 > from ggens : error # 2 > mismatch in number of G-vectors > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Please help me to resolve this issue. I am attaching the input file. > Thank you. Regards > Jagapathi Babu Battu > M.Tech(2020-2022) > IIT Kharagpur. > > _______________________________________________ > 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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