Which pseudopotentials are you using? ultrasoft or norm-conserving? Paolo
On Thu, Apr 4, 2019 at 8:37 AM Prasenjit Ghosh <[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] > 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
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