On Fri, Aug 13, 2021 at 3:30 PM Michalchuk, Adam <[email protected]> wrote:
> I am running qe-6.7 and running frequently into the error ‘too many > r-vectors’ during calculation='relax' > at the beginning of calculation? [...] Is there another way around this error? > try to reduce "london_rcut" from its default value (200 a.u.) to something smaller > > > I noticed Prof Giannozzi once suggested > > >* increase the value of mxr in PW/src/ewald.f90, PW/src/force_ew.f90,* > > >* PW/src/stres_ewa.f90, recompile* > this is for Ewald terms, not for DFT-D terms > > For reference, my input file is > > ... useless (incomplete) Paolo -- 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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