These are norm-conserving pseudopotentials from pseudo-dojo. With regards, Prasenjit
On Thu, 4 Apr 2019 at 13:17, Paolo Giannozzi <[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]> > 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 > > _______________________________________________ > users mailing list > [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
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