I tried with disabling the adaptive_threshold. I don't see any changes. With regards, Prasenjit
On Fri, 5 Apr, 2019, 12:55 Lorenzo Paulatto, <[email protected]> wrote: > The only thing I can think of is disabling adaptive_threshold, or > changing its parameters > > hth > > On 04/04/2019 12:10, Prasenjit Ghosh wrote: > > I realized that the cell parameters are missing. > > > > Here they are: > > CELL_PARAMETERS bohr > > 5.55357915495 0.000000000 0.000000000 > > -2.77678957747500000000 4.80954063011441531183 0.000000000 > > 0.000000000 0.000000000 34.117402123 > > > > On Thu, 4 Apr 2019 at 13:12, Prasenjit Ghosh <[email protected] > > <mailto:[email protected]>> wrote: > > > > These are norm-conserving pseudopotentials from pseudo-dojo. > > > > With regards, > > Prasenjit > > > > On Thu, 4 Apr 2019 at 13:17, Paolo Giannozzi <[email protected] > > <mailto:[email protected]>> wrote: > > > > Which pseudopotentials are you using? ultrasoft or > norm-conserving? > > > > Paolo > > > > On Thu, Apr 4, 2019 at 8:37 AM Prasenjit Ghosh > > <[email protected] <mailto:[email protected]>> > wrote: > > > > > > Dear all, > > > > I am using qe-6.3 to perform hybrid calculations using > gau-PBE. > > > > My system is magnetic and metallic. > > 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: > > > > est. exchange err (dexx) = 0.00208322 Ry > > est. exchange err (dexx) = 0.00056558 Ry > > est. exchange err (dexx) = 0.00025778 Ry > > est. exchange err (dexx) = 0.00015787 Ry > > est. exchange err (dexx) = 0.00012726 Ry > > est. exchange err (dexx) = 0.00012170 Ry > > est. exchange err (dexx) = 0.00011830 Ry > > est. exchange err (dexx) = 0.00011673 Ry > > est. exchange err (dexx) = 0.00011645 Ry > > est. exchange err (dexx) = 0.00011667 Ry > > est. exchange err (dexx) = 0.00011639 Ry > > est. exchange err (dexx) = 0.00011646 Ry > > est. exchange err (dexx) = 0.00011750 Ry > > est. exchange err (dexx) = 0.00011779 Ry > > est. exchange err (dexx) = 0.00011697 Ry > > est. exchange err (dexx) = 0.00011673 Ry > > est. exchange err (dexx) = 0.00011683 Ry > > est. exchange err (dexx) = 0.00011692 Ry > > est. exchange err (dexx) = 0.00011699 Ry > > est. exchange err (dexx) = 0.00011544 Ry > > est. exchange err (dexx) = 0.00011540 Ry > > est. exchange err (dexx) = 0.00011640 Ry > > est. exchange err (dexx) = 0.00011707 Ry > > est. exchange err (dexx) = 0.00011741 Ry > > est. exchange err (dexx) = 0.00011642 Ry > > est. exchange err (dexx) = 0.00011633 Ry > > est. exchange err (dexx) = 0.00011662 Ry > > est. exchange err (dexx) = 0.00011663 Ry > > est. exchange err (dexx) = 0.00011808 Ry > > est. exchange err (dexx) = 0.00011663 Ry > > est. exchange err (dexx) = 0.00011557 Ry > > est. exchange err (dexx) = 0.00011635 Ry > > est. exchange err (dexx) = 0.00011650 Ry > > est. exchange err (dexx) = 0.00011681 Ry > > est. exchange err (dexx) = 0.00011631 Ry > > est. exchange err (dexx) = 0.00011668 Ry > > est. exchange err (dexx) = 0.00011657 Ry > > > > 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 ? > > > > The following is my input file: > > > > > > &control > > calculation = 'relax' > > prefix='titanium_${a}' > > pseudo_dir = './' > > outdir='./tmp' > > / > > &system > > ibrav=0, nat= 3, ntyp= 3, nspin= 2, > > ecutwfc =80, occupations= 'smearing', > > starting_magnetization(1)= 1.0d0, > > starting_magnetization(2)=-1.0d0, > > smearing= 'mv', degauss= 0.007 > > exxdiv_treatment='none' > > input_dft='gaupbe' > > nqx1=5,nqx2=5,nqx3=1 > > x_gamma_extrapolation=.false. > > ecutfock=90.0d0 > > > > / > > &electrons > > electron_maxstep = 100 > > diagonalization='cg' > > mixing_mode = 'local-TF' > > mixing_beta = 0.2 > > conv_thr = 1.0d-8 > > adaptive_thr=.true. > > / > > &ions > > ion_dynamics='damp' > > / > > ATOMIC_SPECIES > > Ti1 47.867 Ti.upf > > Ti2 47.867 Ti.upf > > C 12.01 C.upf > > CELL_PARAMETERS bohr > > ${a} 0.000000000 0.000000000 > > -${bx} ${by} 0.000000000 > > 0.000000000 0.000000000 34.117402123 > > ATOMIC_POSITIONS (crystal) > > Ti1 0.333333333 0.666666667 0.568980897 > > Ti2 0.333333333 0.666666667 0.431019103 > > C -0.000000000 -0.000000000 0.500000000 > > K_POINTS {automatic} > > 15 15 1 0 0 0 > > > > > > With regards, > > Prasenjit > > > > -- > > PRASENJIT GHOSH, > > IISER Pune, > > Dr. Homi Bhabha Road, Pashan > > Pune, Maharashtra 411008, India > > > > Phone: +91 (20) 2590 8203 > > Fax: +91 (20) 2589 9790 > > _______________________________________________ > > users mailing list > > [email protected] > > <mailto:[email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > -- > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > > users mailing list > > [email protected] > > <mailto:[email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > -- > > PRASENJIT GHOSH, > > IISER Pune, > > Dr. Homi Bhabha Road, Pashan > > Pune, Maharashtra 411008, India > > > > Phone: +91 (20) 2590 8203 > > Fax: +91 (20) 2589 9790 > > > > > > > > -- > > PRASENJIT GHOSH, > > IISER Pune, > > Dr. Homi Bhabha Road, Pashan > > Pune, Maharashtra 411008, India > > > > Phone: +91 (20) 2590 8203 > > Fax: +91 (20) 2589 9790 > > > > _______________________________________________ > > users mailing list > > [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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