[QE-users] r vectors and dispersion correction

[Paolo Giannozzi]

On Fri, Aug 13, 2021 at 3:30 PM Michalchuk, Adam <adam.michalchuk at bam.de>
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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