Many thanks, Here are input and output files. By experiment 1Bm is expected, on which this will also result in opening of a gap in Gamma point. This latter also has not been achieved by PBE and PBE0. However, if impose the total magnetization to 1, every things go well. The end of the attached out file is crashed by the sudden lost of power, which is not important and enough data have been obtained. nqx variables larger than one, at least by me, were not possible. Perhaps, q vectors go outside the BZ. Therefor, I used a dense k-mesh to compensate this problem. Best regards, F. Marsusi, On Mon, 01/16/2017 01:41 PM, Giovanni Cantele wrote: > 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 firstinvestigate the latter, before moving to the PBE0 calculation. > Giovanni > > > On 16 Jan 2017, at 10:33, FARAH MARSUSI 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 > Pw_forum@pwscf.org > 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: giovanni.cantele@spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele -- This email was Anti Virus checked by Astaro Security Gateway. http://www.sophos.com _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum