<html dir=""><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body style="font-size: 10pt; font-family: Arial; background-image: none; background-repeat: repeat; background-attachment: fixed;"><div align="left">Many thanks,<br><br>Here are input and output files.<br>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. <br>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. <br>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.<br></div><br><div class="x-axi-signature"><br><div class="x-axi-signature" style="; font-size: 10pt; font-family: Arial;">Best regards,<div><br></div><div>F. Marsusi,<br><br><br></div></div></div><br>On Mon, 01/16/2017 01:41 PM, Giovanni Cantele <giovanni.cantele@spin.cnr.it> wrote:<br><blockquote style="border-left: 2px solid rgb(00, 00, 204); padding-left: 4px; margin-left: 16px;"><div style="null; null;"><meta http="http" equiv="Content-Type" content="text/html charset=utf-8"><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 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="" align="left">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. Marsusi,<br class=""><br class=""><br class=""></div></div></div><span 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; float: none; display: inline !important;" class="">_______________________________________________</span><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=""><span 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; float: none; display: inline !important;" class="">Pw_forum mailing list</span><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=""><a href="mailto:Pw_forum@pwscf.org" 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-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">Pw_forum@pwscf.org</a><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=""><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" 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-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">http://pwscf.org/mailman/listinfo/pw_forum</a></div></blockquote></div><br class=""><div class="">
-- <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" target="_blank" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" target="_blank" class="">http://people.na.infn.it/~cantele</a><br class="">
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