<div dir="ltr"><div dir="ltr"><div dir="ltr"><br clear="all"><div><div>Dear all,<br><br></div>I am using qe-6.3 to perform hybrid calculations using gau-PBE.<br><br></div><div>My system is magnetic and metallic.<br></div><div>The problem that I am facing is that the "dexx" is not converging. The smallest value it goes to is 0.00011633 Ry. The variation of "dexx" is given below:<br><br> est. exchange err (dexx) = 0.00208322 Ry<br> est. exchange err (dexx) = 0.00056558 Ry<br> est. exchange err (dexx) = 0.00025778 Ry<br> est. exchange err (dexx) = 0.00015787 Ry<br> est. exchange err (dexx) = 0.00012726 Ry<br> est. exchange err (dexx) = 0.00012170 Ry<br> est. exchange err (dexx) = 0.00011830 Ry<br> est. exchange err (dexx) = 0.00011673 Ry<br> est. exchange err (dexx) = 0.00011645 Ry<br> est. exchange err (dexx) = 0.00011667 Ry<br> est. exchange err (dexx) = 0.00011639 Ry<br> est. exchange err (dexx) = 0.00011646 Ry<br> est. exchange err (dexx) = 0.00011750 Ry<br> est. exchange err (dexx) = 0.00011779 Ry<br> est. exchange err (dexx) = 0.00011697 Ry<br> est. exchange err (dexx) = 0.00011673 Ry<br> est. exchange err (dexx) = 0.00011683 Ry<br> est. exchange err (dexx) = 0.00011692 Ry<br> est. exchange err (dexx) = 0.00011699 Ry<br> est. exchange err (dexx) = 0.00011544 Ry<br> est. exchange err (dexx) = 0.00011540 Ry<br> est. exchange err (dexx) = 0.00011640 Ry<br> est. exchange err (dexx) = 0.00011707 Ry<br> est. exchange err (dexx) = 0.00011741 Ry<br> est. exchange err (dexx) = 0.00011642 Ry<br> est. exchange err (dexx) = 0.00011633 Ry<br> est. exchange err (dexx) = 0.00011662 Ry<br> est. exchange err (dexx) = 0.00011663 Ry<br> est. exchange err (dexx) = 0.00011808 Ry<br> est. exchange err (dexx) = 0.00011663 Ry<br> est. exchange err (dexx) = 0.00011557 Ry<br> est. exchange err (dexx) = 0.00011635 Ry<br> est. exchange err (dexx) = 0.00011650 Ry<br> est. exchange err (dexx) = 0.00011681 Ry<br> est. exchange err (dexx) = 0.00011631 Ry<br> est. exchange err (dexx) = 0.00011668 Ry<br> est. exchange err (dexx) = 0.00011657 Ry<br><br></div><div>Can
you please let me know what parameters (apart from those related to
smearing) in the input file can be used to control the convergence of
the fock integral ?<br><br></div><div>The following is my input file:<br><br><br></div><div><div><div> &control<br> calculation = 'relax'<br> prefix='titanium_${a}' <br> pseudo_dir = './' <br> outdir='./tmp'<br>/<br> &system<br> ibrav=0, nat= 3, ntyp= 3, nspin= 2,<br> ecutwfc =80, occupations= 'smearing',<br> starting_magnetization(1)= 1.0d0, <br> starting_magnetization(2)=-1.0d0, <br> smearing= 'mv', degauss= 0.007<br> exxdiv_treatment='none'<br> input_dft='gaupbe'<br> nqx1=5,nqx2=5,nqx3=1<br> x_gamma_extrapolation=.false.<br> ecutfock=90.0d0<br><br> /<br> &electrons<br> electron_maxstep = 100<br> diagonalization='cg'<br> mixing_mode = 'local-TF'<br> mixing_beta = 0.2<br> conv_thr = 1.0d-8<br> adaptive_thr=.true.<br> /<br>&ions<br>ion_dynamics='damp'<br>/<br>ATOMIC_SPECIES<br> Ti1 47.867 Ti.upf <br> Ti2 47.867 Ti.upf <br> C 12.01 C.upf <br>CELL_PARAMETERS bohr<br> ${a} 0.000000000 0.000000000<br> -${bx} ${by} 0.000000000<br> 0.000000000 0.000000000 34.117402123<br>ATOMIC_POSITIONS (crystal)<br>Ti1 0.333333333 0.666666667 0.568980897<br>Ti2 0.333333333 0.666666667 0.431019103<br>C -0.000000000 -0.000000000 0.500000000<br>K_POINTS {automatic}<br>15 15 1 0 0 0<br><br><br></div><div>With regards,<br></div><div>Prasenjit<div class="gmail-yj6qo gmail-ajU"><div id="gmail-:3sz" class="gmail-ajR" tabindex="0"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div></div></div></div><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">PRASENJIT GHOSH,<br>IISER Pune,<br>Dr. Homi Bhabha Road, Pashan<br>Pune, Maharashtra 411008, India<br><br>Phone: +91 (20) 2590 8203<br>Fax: +91 (20) 2589 9790</div></div></div></div></div>