Hard to say. If it happens at the first iteration with exact exchange on: there is something strange or wrong in input data. If it happens at a later stage: try to remove ecutfock (you will gain close to zero from reducing it to 380 from 440)
Paolo On Fri, Nov 27, 2015 at 4:20 PM, Tiana Davide <[email protected]> wrote: > Dear Paolo > > it is a MOF, mil-78. > > gamma point, lattice vector a=6.8 b=14.6, c=8,6, alpha=gamma=90, beta=107.5 > 76 atoms, Ce,Y,C,O,H > tot magnetization 1 (which is related to Ce)_ > nc pseudopotential ecutwfc=115, ecutrho=440, ecutfock=380 > grimme correction activated, vdw_corr='grimme-d2' > input_dft='gaupbe', > exxdiv_treatment='none' > x_gamma_extrapolation = .false. > > Many thanks > Davide > ------------------------------ > > Message: 5 > Date: Thu, 26 Nov 2015 18:05:41 +0100 > From: Paolo Giannozzi <[email protected]> > Subject: Re: [Pw_forum] dexx is negative also with gaupbe > To: PWSCF Forum <[email protected]> > Message-ID: > < > capmgbcuoug+os3yu2gm8sb7tich9mzeagh0oezzsvv584j7...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > What is "your system"? > > P. > > On Thu, Nov 26, 2015 at 3:39 PM, Tiana Davide <[email protected]> > wrote: > > > dear qers > > > > Despite I am using gaupbe as hybrid functional thinking it still give me > > the error: > > > > Error in routine electrons (1): > > dexx is negative! Check that exxdiv_treatment is appropriate for > > the system > > > > is there any way to fix this problem and having a hybrid calculation for > > my systems? > > could it be because I am running gamma point calculation? > > > > Cheers > > Davide > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20151126/77d951e3/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 100, Issue 24 > ***************************************** > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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