[Pw_forum] Bad termination in hybrid functional calculation (Mehmet Topsakal)

[Rajdeep Banerjee]

Dear Mehmet Topsakal,
                                  I tried with a lower ecutwfc (=20 Ry) and
the problem goes away ! So it's a memory issue (as Paolo suggested) !
Thanks a lot.
                                  If I may I'd like to ask the following
question in this regard:
1. As I'm interested in band gap calculation and the calculations (e.g.
band gap) need to be converged with respect to both q-points and ecutwfc,
should I first set a lower ecut and check convergence with q-points or
should it be the other way 'round?

2. As you said "If you are interested only in DOS, you can use smaller
cutoff even if you are using NC pseudopotentials." ... It may sound stupid
to ask but considering me as a newcomer in this field can you please
explain why one can get away with a lower ecut when calculating dos (or
band gap through it) even when using NC PPs.

Thanks in advance.
  Rajdeep Banerjee
  Ph. D. student
  Theoretical Sciences Unit
  Jawaharlal Nehru Centre for Advanced Scientific Research
  Bangalore, India
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