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 <[email protected]> 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 < > [email protected]> 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. >> >> >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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