[Wien] band in Hybrid functunal sumhfpara'

[ali ghafari]

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
> >
> >
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> 
> 
>

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131113/d9fdb253/attachment.htm>