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

[Narendranath Ghosh]

Dear Dario

Thank you very much  for your support.It works well and some of the jobs
have been finished successfully.

But one thing in my mind. In my whole calculations , I used PBE with
ultrasoft pseudopotentials. But to do "scf" calculations with  PBE0 "hybrid"
functional I have to use "Norm conserving pseudopotential". So how can I
compare these two results.

Please suggest any idea.....

Thank you again

*Narendra Nath Ghosh*

*Research Associate*

*University of Gour Banga*

*Department of Computational Physics *

*Malda-732102*

*India*


On Thu, Aug 4, 2016 at 2:17 AM, dario rocca <roccad at gmail.com> wrote:

> Dear Narendranath,
> Your calculation has reached convergence if you read the message "EXX
> self-consistency reached".
> You can learn some details about the scf procedure with hybrid functionals
> in PW/examples/EXX_example.
> PBE0 and hybrid functional calculations are in general very expensive. I
> would suggest you run an example to see what to expect.
> You might also try to perform a calculation on your system with minimal
> computational parameters (very small cut-off, few/one k-points) just to see
> that your run can indeed terminate smoothly. Then I would look for a set of
> parameters which are a good compromise between computational time and the
> accuracy you need.
> You might also try to modify the parameter ecutfock to gain some speed.
> For sure a hybrid functional calculation on a CNT+Fullerene system might
> be rather challenging.
> Best,
> Dario
>
> On Wed, Aug 3, 2016 at 11:16 AM, Narendranath Ghosh <
> ghosh.naren13 at gmail.com> wrote:
>
>> Dear all
>>
>>                    After optimizing a system "CNT+Fullerene" with "PBE" I
>> am trying to calculate "scf" calculation with "PBE0" hybrid functional
>> using  NC Pseudopotential.
>>
>> In output file I found "*convergence has been achieved in  15
>> iterations" *But the job was not finished even after more than one week.
>> I could not find any mistake in my input.
>>
>>
>> Please suggest any idea.
>>
>>
>>
>>
>>
>>
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>
>
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