[QE-users] Convergence of dexx using hybrid functionals

[Paolo Giannozzi]

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>
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
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-- 
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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