<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"><div align="left"> Dear Giovanni,<br><br>Many thanks for your quick response. I have attached the out file but, because of its large size, it was not sent to forum.<br><br>By experiment 1Bm is expected, at which this should also lead to opening of a gap at Gamma point (about 0.5 eV). This latter also has not
been achieved by PBE and PBE0. <br>However, if impose total
magnetization of 1 to the system, every things will go well. <br>nqx
variables larger than one,
at least by me, were not possible. Perhaps, q vectors go outside the BZ.
Therefore, I used a dense k-mesh to compensate this problem.<br>The input file is attached, and here are some important parts of out file.<br><br><br><br> EXX: now go back to refine exchange calculation<br><br> total cpu time spent up to now is 3191.8 secs<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 80.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.01E-09, avg # of iterations = 8.7<br><br> total cpu time spent up to now is 39050.3 secs<br><br> total energy = -252.24700782 Ry<br> Harris-Foulkes estimate = -268.54994708 Ry<br> estimated scf accuracy < 0.00581274 Ry<br><br> total magnetization = 0.13 Bohr mag/cell<br> absolute magnetization = 0.20 Bohr mag/cell<br><br>and for Fock part of calculations:<br>iteration # 1 ecut= 80.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.19E-10, avg # of iterations = 4.6<br><br> total cpu time spent up to now is 250240.0 secs<br><br> total energy = -252.26244594 Ry<br> Harris-Foulkes estimate = -268.59859464 Ry<br> estimated scf accuracy < 0.00000103 Ry<br><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><br>Here is some important parts of out files:<br><br>.<br>.<br>.<br>EXX: setup a grid of 21 q-points centered on each k-point<br> (k+q)-points:<br> 0.0000000 0.0000000 0.0000000 1 1<br> 0.0000000 0.1443376 0.0000000 2 1<br> 0.0000000 0.2886751 0.0000000 3 1<br> 0.0000000 0.4330127 0.0000000 4 1<br> 0.0000000 -0.5773503 0.0000000 5 1<br> 0.1250000 0.2165064 0.0000000 6 1<br> 0.1250000 0.3608439 0.0000000 7 1<br> 0.1250000 0.5051815 0.0000000 8 1<br> 0.2500000 0.4330127 0.0000000 9 1<br> 0.2500000 0.5773503 0.0000000 10 1<br> -0.1250000 0.0721688 0.0000000 11 1<br> -0.2500000 0.1443376 0.0000000 12 1<br> -0.3750000 0.2165064 0.0000000 13 1<br> 0.5000000 -0.2886751 0.0000000 14 1<br> -0.1250000 0.2165064 0.0000000 15 1<br> -0.1250000 0.3608439 0.0000000 16 1<br> -0.2500000 0.2886751 0.0000000 17 1<br> -0.1250000 0.5051815 0.0000000 18 1<br> -0.3750000 0.3608439 0.0000000 19 1<br> -0.2500000 0.4330127 0.0000000 20 1<br> -0.3750000 0.5051815 0.0000000 21 1<br><br>PseudoPot. # 1 for C read from file:<br> /home/marsusi/local/qe-6.0/work/graphene/hybrid/C.pbe-hgh.UPF<br> MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71<br> Pseudo is Norm-conserving, Zval = 4.0<br> Generated in analytical, separable form<br> Using radial grid of 1073 points, 1 beta functions with: <br> l(1) = 0<br><br> PseudoPot. # 2 for F read from file:<br> /home/marsusi/local/qe-6.0/work/graphene/hybrid/F.pbe-hgh.UPF<br> MD5 check sum: 7c8d7aa99b986d59a5bb8f3e2f4f4241<br> Pseudo is Norm-conserving, Zval = 7.0<br> Generated in analytical, separable form<br> Using radial grid of 1105 points, 1 beta functions with: <br> l(1) = 0<br><br> atomic species valence mass pseudopotential<br> C 4.00 12.01100 C( 1.00)<br> F 7.00 18.99000 F( 1.00)<br><br> Starting magnetic structure <br> atomic species magnetization<br> C 0.000<br> F 1.000<br><br> 2 Sym. Ops. (no inversion) found<br><br><br>total magnetization = 0.19 Bohr mag/cell<br> absolute magnetization = 0.23 Bohr mag/cell<br><br> iteration # 2 ecut= 80.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.31E-09, avg # of iterations = 3.9<br><br> total cpu time spent up to now is 257285.4 secs<br><br> total energy = -252.26244618 Ry<br> Harris-Foulkes estimate = -268.59859485 Ry<br> estimated scf accuracy < 0.00000174 Ry<br><br> total magnetization = 0.19 Bohr mag/cell<br> absolute magnetization = 0.23 Bohr mag/cell<br><br> iteration # 3 ecut= 80.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.31E-09, avg # of iterations = 3.0<br><br> Magnetic moment per site:<br> atom: 1 charge: 1.6566 magn: 0.0057 constr: 0.0000<br> atom: 2 charge: 1.6538 magn: 0.0061 constr: 0.0000<br> atom: 3 charge: 1.6487 magn: 0.0100 constr: 0.0000<br> atom: 4 charge: 1.6581 magn: 0.0004 constr: 0.0000<br> atom: 5 charge: 1.6565 magn: 0.0005 constr: 0.0000<br> atom: 6 charge: 1.6496 magn: -0.0047 constr: 0.0000<br> atom: 7 charge: 1.6487 magn: 0.0100 constr: 0.0000<br> atom: 8 charge: 1.6523 magn: 0.0091 constr: 0.0000<br> atom: 9 charge: 1.6471 magn: 0.0078 constr: 0.0000<br> atom: 10 charge: 1.6564 magn: 0.0008 constr: 0.0000<br> atom: 11 charge: 1.5643 magn: -0.0014 constr: 0.0000<br> atom: 12 charge: 1.6565 magn: 0.0005 constr: 0.0000<br> atom: 13 charge: 1.6538 magn: 0.0061 constr: 0.0000<br> atom: 14 charge: 1.6516 magn: 0.0066 constr: 0.0000<br> atom: 15 charge: 1.6523 magn: 0.0091 constr: 0.0000<br> atom: 16 charge: 1.6603 magn: -0.0035 constr: 0.0000<br> atom: 17 charge: 1.6564 magn: 0.0008 constr: 0.0000<br> atom: 18 charge: 1.6581 magn: 0.0004 constr: 0.0000<br> atom: 19 charge: 5.2516 magn: 0.0089 constr: 0.0000<br><br> k = 0.0000 0.0000 0.0000 ( 77531 PWs) bands (ev):<br><br> -31.0291 -25.1365 -22.4376 -22.4359 -22.4292 -22.3251 -22.3225 -22.1038<br> -17.7312 -17.6872 -17.6362 -17.6326 -15.2699 -15.2695 -14.6553 -14.4429<br> -14.4422 -14.3799 -14.3366 -14.3349 -12.0876 -10.9781 -10.6455 -10.6420<br> -10.3364 -10.2964 -10.2963 -10.2244 -8.8573 -8.8543 -8.4620 -8.3201<br> -8.3196 -7.8682 -7.8673 -7.1793 -7.1791 -6.2411 -1.8047 <b>-1.7177<br> -1.7168 </b> -0.3094 1.2814<br><br> total cpu time spent up to now is 263237.4 secs<br><br> End of self-consistent calculation<br></div><div class="x-axi-signature"><div class="x-axi-signature" style="; font-size: 10pt; font-family: Arial;"><div><br></div></div></div></div><br><div class="x-axi-signature">Best regards,<div class="x-axi-signature" style="; font-size: 10pt; font-family: Arial;"><div><br></div><div>F. Marsusi,<br><br>Assistant Professor,<br>Department of Physics,<br>Amirkabir University of Technology.</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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