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
