[Wien] band in Hybrid functunal sumhfpara'

[tran at theochem.tuwien.ac.at]

So, I suppose these are the FFTs which take most of the time because of the
large unit cell used for the vacuum. At the end of the files case.outputhf_*
the timing is shown and the values for "FFT 3" and "FFT 4" should be
much larger than the others.

On Wed, 13 Nov 2013, ali ghafari wrote:

> both structures have 3 atoms. Furthermore, I have selected the same values
> in case.inhf for both structures.
> 
> 
> 
> On Wednesday, November 13, 2013 8:27 PM, "tran at theochem.tuwien.ac.at"
> <tran at theochem.tuwien.ac.at> wrote:
> I suppose that it's because there are more atoms in the unit cell for
> nanoribbon than for bulk. How many atoms do contain these unit cells?
> 
> In general, since hybrid functionals are very expensive it is
> recommended to do some tests to search for the lowest values of
> the parameters in case.inhf which still leads to the desired accuracy.
> 
> On Wed, 13 Nov 2013, ali ghafari wrote:
> 
> > Dear Tran
> > Thank you very much for reply.
> > I'm using 50 K-point for ploting band structure of ZrSe2 bulk
> >  and nanoribbon. But in the bulk structure "run bandplothf lapw" is more
> than 100 times faster than nanoribbon. the question is why?
> > Best Regards
> > Ali
> >
> >
> > On Wednesday, November 13, 2013 5:00 PM, "tran at theochem.tuwien.ac.at"
> <tran at theochem.tuwien.ac.at> wrote:
> > sumhfpara does not run in parallel simply because this is the program
> > which merges the vector files case.vectorhf_1, case.vectorhf_2,
> > etc. created by hf on processors 1, 2, etc.
> > Anyway, sumhfpara is very fast (a few seconds). This is hf which is very
> > expensive. How many k-points are you using for plotting band structure?
> > Maybe you should choose less k-points.
> >
> > F. Tran
> >
> > On Tue, 12 Nov 2013, ali ghafari wrote:
> >
> > > Dear Prof. Blaha
> > > I'm calculating the band structure by hybrid functional B3LYP. for
> polting band structure as
> > > discussed on page 53 of UG, we should run "run_bandplothf_lapw -p" which
> will takes about two weeks
> > > for a structure with 2 atoms.
> > >  I see,
> > >   lapw1 -band -p
> > >   hf -band -p
> > >   sumhfpara -band -d
> > >
> > > my question is: why 'sumhfpara' can not run on parallel? 
> > > Best Regards
> > > Ali
> > >
> > >
> >
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