Excuse me: my previous letter was sent by mistake
6 Nov2017, 14:23 +04:00 AJAY SINGH VERMA :
> > I am running wien version 16 on a machine of type I3 with operating system
> > ubuntu lunix 16.1.4, fortran compiler ifort. I am running this case (ABX3)
> > (Perovskite structure) .After defining parameters, in the initializing
> > the structure total 999 cycle shown. when i start the SCF cycle, it take
> > 25-30 Min in every cycle. How can i reduce this time period or some
> > parallel programming is required.
999 cycles is in practice much less usually. To reduce 25-30 minutes - you may
spend more time to reduce then you gain after this. But sometimes it is worth
doing, then you can reduce nkpoint, or rkmax parameters for preliminary
calculation, and put a necessary parameter for final few cycles.
Best regards,
Lyudmila
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