[Wien] band in Hybrid functunal sumhfpara'
ali ghafari
aaghafari at yahoo.com
Wed Jan 8 12:54:43 CET 2014
Dear Tran
Thank you very much for your advice.
I finish the calculations by B3LYP on Nanoribbon with 16 16 1 k-points. But for band structure calculation I have used 20 kpoints at the in-plane of BZ (i.e. M-->Gamma--->K--->Gamma). now after 2 months the 'sumhfpara' hasn't finished yet! Which is very surprising because for SCF it just took about less than one week (on a pc with cpu i7 930). In the following, you will see the case.outputhf_ which is for scf.
I think, cpu time for scf should be to much more that cpu time for run_bandplothf_lapw -p. is it right?
what is your advice?
Best Regards
Ali
cpu time (in sec.) for calc_h:
------------------------------
total : 3812
all before loop ik1 : 0 0%
FFT 1 : 0 0%
alm, blm, clm : 0 0%
ftmp3a, ftmp3b, ftmp3c : 17 0%
FFT 2 : 33 1%
qlm, tdd : 12 0%
FFT 3 : 592 16%
pseudocharge, potential : 552 14%
FFT 4 : 624 16%
Hamiltonian in interstitial : 165 4%
Hamiltonian in spheres 1 : 2 0%
Hamiltonian in spheres 2 : 139 4%
diagonalization and other things : 0 0%
wall time (in sec.) for calc_h:
-------------------------------
total : 3986
all before loop ik1 : 0 0%
FFT 1 : 0 0%
alm, blm, clm : 0 0%
ftmp3a, ftmp3b, ftmp3c : 18 0%
FFT 2 : 34 1%
qlm, tdd : 13 0%
FFT 3 : 621 16%
pseudocharge, potential : 577 14%
FFT 4 : 653 16%
Hamiltonian in interstitial : 173 4%
Hamiltonian in spheres 1 : 2 0%
Hamiltonian in spheres 2 : 145 4%
diagonalization and other things : 0 0%
cpu time (in sec.) for hf:
--------------------------
total : 3821
Hamiltonian (calc_h) : 3812 100%
wall time (in sec.) for hf:
---------------------------
total : 3995
Hamiltonian (calc_h) : 3986 100%
On Thursday, November 14, 2013 8:54 AM, "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at> wrote:
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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