<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">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.</div><div class=""><br class=""></div><div class="">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</div><div class="">investigate the latter, before moving to the PBE0 calculation.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><br class=""><div><blockquote type="cite" class=""><div class="">On 16 Jan 2017, at 10:33, FARAH MARSUSI <<a href="mailto:marsusi@aut.ac.ir" class="">marsusi@aut.ac.ir</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div align="left" style="font-family: Arial; font-size: 13.333333015441895px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">Dear QE users,<br class=""><br class="">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.<span class="Apple-converted-space"> </span><br class="">This result is inconsistent with experiments.<span class="Apple-converted-space"> </span><br class=""><br class=""> ibrav = 4,<br class=""> celldm(1) = 13.999489019,<br class=""> celldm(3) = 2.7,<br class=""> nat = 19,<br class=""> ntyp = 2,<br class=""> ecutwfc = 80 ,<br class=""> nbnd = 43,<br class=""> input_dft = 'PBE0' ,<br class=""> occupations = 'smearing' ,<br class=""> degauss = 0.02 ,<br class=""> smearing = 'gaussian' ,<br class=""> nspin = 2 ,<br class=""> starting_magnetization(2) = 1.0,<br class=""> exxdiv_treatment = 'gygi-baldereschi' ,<br class=""> x_gamma_extrapolation = .false. ,<br class=""> nqx1 = 1 ,<br class=""> nqx2 = 1 ,<br class=""> nqx3 = 1 ,<br class=""><br class=""><br class=""></div><br style="font-family: Arial; font-size: 13.333333015441895px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><div class="x-axi-signature" style="font-family: Arial; font-size: 13.333333015441895px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Best regards,<div class="x-axi-signature" style="font-size: 10pt; font-family: Arial;"><div class=""><br class=""></div><div class="">F. 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-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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