[Pw_forum] "scf" calculation with "PBE0" hybrid functional

[Paolo Giannozzi]

1. Use Gamma point if you can
2. Use band parallelization
3. Use a reduced cutoff for the calculation of the exchange term (ecutfock,
can be reduced from its default value 4*ecutwfc with little loss of
accuracy)
4. Experiment with smaller systems.

Paolo

Il 10/ago/2016 09:01 PM, "Narendranath Ghosh" <ghosh.naren13 at gmail.com> ha
scritto:

> Dear *Dario*  thank you for  your continuous supports and help.
> Dear *Prof.  Paolo* Thank you for your suggestions. *"**but it is hard
> and you **have to know a number of tricks "*  Could you suggest me *some
> of the tricks* in this regard.
>
>
> *Narendra Nath Ghosh*
>
> *Research Associate*
>
> *University of Gour Banga*
>
> *Department of Computational Physics *
>
> *Malda-732102*
>
> *India*
>
> On Wed, Aug 10, 2016 at 1:19 PM, Narendranath Ghosh <
> ghosh.naren13 at gmail.com> wrote:
>
>>
>>
>> On Wed, Aug 10, 2016 at 12:34 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
>> wrote:
>>
>>> On Tue, Aug 9, 2016 at 12:04 PM, Narendranath Ghosh
>>> <ghosh.naren13 at gmail.com> wrote:
>>>
>>> >      EXX: now go back to refine exchange calculation
>>>
>>> is this the first time this message appears? if so, nothing strange:
>>> when the code turns exact exchange on, the amount of required time
>>> grows enormously. It is possible to perform hybrid calculations in
>>> systems containing up to a few hundreds atoms, but it is hard and you
>>> have to know a number of tricks. The next version of QE will perform
>>> better.
>>>
>>> Paolo
>>>
>>> >
>>> > Please suggest any idea.......
>>> >
>>> > Narendra Nath Ghosh
>>> >
>>> > Research Associate
>>> >
>>> > University of Gour Banga
>>> >
>>> > Department of Computational Physics
>>> >
>>> > Malda-732102
>>> >
>>> > India
>>> >
>>> >
>>> >
>>> > _______________________________________________
>>> > Pw_forum mailing list
>>> > Pw_forum at pwscf.org
>>> > http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>>
>>> --
>>> 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
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>
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