[QE-users] Convergence of dexx using hybrid functionals

[Prasenjit Ghosh]

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> 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>
> 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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>> users at lists.quantum-espresso.org
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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
>
> _______________________________________________
> users mailing list
> 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
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