Dear Prof Gianozzi, Thanks very much – indeed reducing London_rcut solved the problem. Much appreciated
Adam From: users <[email protected]> On Behalf Of Paolo Giannozzi Sent: 13 August 2021 17:05 To: Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] r vectors and dispersion correction On Fri, Aug 13, 2021 at 3:30 PM Michalchuk, Adam <[email protected]<mailto:[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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