[QE-users] mismatch in number of G-vectors

[Paolo Giannozzi]

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.mt at 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.
>
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-- 
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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