[QE-users] Possible bug in QE6.5 when calculating DOS using mGGA functions

[Paolo Giannozzi]

On Tue, Jan 14, 2020 at 1:10 PM Shoaib Muhammad <mshoaibce at gmail.com> wrote:

>
> Another issue is that some times in vc-relax calculations using hybrid XC
> functions, optimization does not converge and stress, force, lattice
> parameters, optimization energy keep fluctuating between 2 points only.
>

it seems to be a consequence of the choice of a much reduced grid:
nqx1,2,3=1 means that for each k-point you are summing  only the term with
k'=k in  exchange. With nqx1,2,3=2 or 4 the results look much better

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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