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

[dario rocca]

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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