Likely, you shouldn't worry: the warning is triggered by relatively small differences. The real-space algorithm has a better scaling with the size of the unit cell, but for not-so-large unit cells the advantage with respect to the default G-space algorithm is modest.
Paolo On Wed, Jan 3, 2018 at 10:09 AM, Eduardo Menendez <earie...@gmail.com> wrote: > Hi, > I am doing a slab calculation with tqr=.true., and I got this message in > the output of PWSCF > Message from routine real_space_q: > integrated real space q too different from target q > 1 1 1 0 0 1 0.24297765 0.24295980 > 1 1 2 0 0 2 0.21802390 0.21800371 > 1 2 2 0 0 3 0.17542597 0.17540267 > ... > > Should I worry about it? I don not find significant differences in the > total energy and the forces seting tqr=.false. , but also not on CPU time. > > Thank you > > Eduardo Menendez Proupin > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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