Maybe it is worth providing: i) output file, to have a look to the results ; ii) full input file, to understand whether there is some input-related issue; iii) what are the experimental results you expect to reproduce with QE.
Based on the only information included in your message, it can be difficult to provide an answer. Are you sure about the choice of the nqx variables? What is the value of the magnetisation at PBE level? I would first investigate the latter, before moving to the PBE0 calculation. Giovanni > On 16 Jan 2017, at 10:33, FARAH MARSUSI <[email protected]> wrote: > > Dear QE users, > > The total magnetization of the system consist of one fluorine adatom on the > graphene sheet in a 3 by 3 supercell obtained by both PBE and PBE0 is nearly > zero. No fix magnetization imposed to system, in spite of the odd number of > electrons, and let it to be determined during the self-consistent cycles. > This result is inconsistent with experiments. > > ibrav = 4, > celldm(1) = 13.999489019, > celldm(3) = 2.7, > nat = 19, > ntyp = 2, > ecutwfc = 80 , > nbnd = 43, > input_dft = 'PBE0' , > occupations = 'smearing' , > degauss = 0.02 , > smearing = 'gaussian' , > nspin = 2 , > starting_magnetization(2) = 1.0, > exxdiv_treatment = 'gygi-baldereschi' , > x_gamma_extrapolation = .false. , > nqx1 = 1 , > nqx2 = 1 , > nqx3 = 1 , > > > > Best regards, > > F. Marsusi, > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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