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

[Narendranath Ghosh]

Dear *Prof.  Paolo* Thank you for your suggestions.



Naren

On Sat, Aug 13, 2016 at 12:23 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>>>> >
>>>> >
>>>> >
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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
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>
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>
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