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
