[Wien] band in Hybrid functunal sumhfpara'

[ali ghafari]

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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