[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
> >
> > _______________________________________________
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> >
>
> --
> Lorenzo Paulatto - Paris
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