[QE-users] Convergence of dexx using hybrid functionals
Lorenzo Paulatto
paulatz at gmail.com
Fri Apr 5 09:25:10 CEST 2019
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
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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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>
>
> --
> 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
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--
Lorenzo Paulatto - Paris
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