[QE-users] Convergence of dexx using hybrid functionals

[Prasenjit Ghosh]

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>
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>
> 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
>>> _______________________________________________
>>> users mailing list
>>> 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
>> 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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