[QE-users] Convergence of dexx using hybrid functionals
Prasenjit Ghosh
prasenjit.jnc at gmail.com
Fri Apr 5 10:56:48 CEST 2019
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, <paulatz at gmail.com> 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 <prasenjit.jnc at gmail.com
> > <mailto:prasenjit.jnc at gmail.com>> wrote:
> >
> > These are norm-conserving pseudopotentials from pseudo-dojo.
> >
> > With regards,
> > Prasenjit
> >
> > On Thu, 4 Apr 2019 at 13:17, Paolo Giannozzi <p.giannozzi at gmail.com
> > <mailto:p.giannozzi at gmail.com>> wrote:
> >
> > Which pseudopotentials are you using? ultrasoft or
> norm-conserving?
> >
> > Paolo
> >
> > On Thu, Apr 4, 2019 at 8:37 AM Prasenjit Ghosh
> > <prasenjit.jnc at gmail.com <mailto:prasenjit.jnc at gmail.com>>
> 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
> > users at lists.quantum-espresso.org
> > <mailto:users at lists.quantum-espresso.org>
> > 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
> > users at lists.quantum-espresso.org
> > <mailto:users at lists.quantum-espresso.org>
> > 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
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190405/e8992b72/attachment.html>
More information about the users
mailing list