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]> wrote: > 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 > -- 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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