<div dir="auto"><div>I tried with disabling the adaptive_threshold. I don't see any changes.</div><div dir="auto"><br></div><div dir="auto">With regards,</div><div dir="auto">Prasenjit<br><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Fri, 5 Apr, 2019, 12:55 Lorenzo Paulatto, <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The only thing I can think of is disabling adaptive_threshold, or <br>
changing its parameters<br>
<br>
hth<br>
<br>
On 04/04/2019 12:10, Prasenjit Ghosh wrote:<br>
> I realized that the cell parameters are missing.<br>
> <br>
> Here they are:<br>
> CELL_PARAMETERS bohr<br>
> 5.55357915495 0.000000000 0.000000000<br>
> -2.77678957747500000000 4.80954063011441531183 0.000000000<br>
> 0.000000000 0.000000000 34.117402123<br>
> <br>
> On Thu, 4 Apr 2019 at 13:12, Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com" target="_blank" rel="noreferrer">prasenjit.jnc@gmail.com</a> <br>
> <mailto:<a href="mailto:prasenjit.jnc@gmail.com" target="_blank" rel="noreferrer">prasenjit.jnc@gmail.com</a>>> wrote:<br>
> <br>
> These are norm-conserving pseudopotentials from pseudo-dojo.<br>
> <br>
> With regards,<br>
> Prasenjit<br>
> <br>
> On Thu, 4 Apr 2019 at 13:17, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noreferrer">p.giannozzi@gmail.com</a><br>
> <mailto:<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noreferrer">p.giannozzi@gmail.com</a>>> wrote:<br>
> <br>
> Which pseudopotentials are you using? ultrasoft or norm-conserving?<br>
> <br>
> Paolo<br>
> <br>
> On Thu, Apr 4, 2019 at 8:37 AM Prasenjit Ghosh<br>
> <<a href="mailto:prasenjit.jnc@gmail.com" target="_blank" rel="noreferrer">prasenjit.jnc@gmail.com</a> <mailto:<a href="mailto:prasenjit.jnc@gmail.com" target="_blank" rel="noreferrer">prasenjit.jnc@gmail.com</a>>> wrote:<br>
> <br>
> <br>
> Dear all,<br>
> <br>
> I am using qe-6.3 to perform hybrid calculations using gau-PBE.<br>
> <br>
> My system is magnetic and metallic.<br>
> The problem that I am facing is that the "dexx" is not<br>
> converging. The smallest value it goes to is 0.00011633 Ry.<br>
> 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>
> Can you please let me know what parameters (apart from those<br>
> related to smearing) in the input file can be used to<br>
> control the convergence of the fock integral ?<br>
> <br>
> The following is my input file:<br>
> <br>
> <br>
> &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>
> With regards,<br>
> Prasenjit<br>
> <br>
> -- <br>
> 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<br>
> _______________________________________________<br>
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> <br>
> <br>
> <br>
> -- <br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
> <br>
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> <br>
> <br>
> <br>
> -- <br>
> 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<br>
> <br>
> <br>
> <br>
> -- <br>
> 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<br>
> <br>
> _______________________________________________<br>
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> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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