On Tue, Jan 14, 2020 at 1:10 PM Shoaib Muhammad <[email protected]> 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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