[QE-users] r vectors and dispersion correction

[Michalchuk, Adam]

Dear Prof Gianozzi,

Thanks very much – indeed reducing London_rcut solved the problem. Much appreciated

Adam

From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Paolo Giannozzi
Sent: 13 August 2021 17:05
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] r vectors and dispersion correction

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