[Pw_forum] Band structure with hybrid functional

[Emine Kucukbenli]

Hi Alexandr
I am just learning about exx part myself so maybe someone who knows  
more can answer better
but when you input those k points (k+q ones),
even tho their  weight is zero, you would still
spend the same cpu time for them as the ones with weight=1.

so i don't understand why you would want to do that. (do they reduce  
the fitness of your k point sampling?)

also, note that symmetry may sprout many other related points
in addition to the ones that you wanted to include. so you might want  
to turn symmetry off.

best
emine kucukbenli, postdoc at theos, epfl, switzerland


Quoting Alexandr Fonari <af3_pw_forum at yahoo.com>:

> Dear QE community,
>
> I have read the PW/examples/EXX_example/README file:
> "
> ...
> Band structure ? yes and no. Obviously one computes wfc during the  
> scf cycle and their eigenvalues are printed in output. This can be  
> sufficient to draw a band structure or a DOS, but the problem arises  
> when one wishes non-scf calculations in k-points different from  
> those computed during the scf cycle. At present it is not possible  
> because this would require the knowledge of all bands at k+q that we  
> do not have. I do not know how to by-pass this problem.
> ...
> "
>
> My question is, can I list desired k-points for the band structure  
> calculation with the zero weight in the SCF run, so they don't enter  
> the integration for energy, but WFs are still saved:
>
> K_POINTS crystal
>     8
>   0.000000000  0.000000000  0.000000000   1.0
>   0.000000000  0.500000000  0.000000000   1.0
>   0.500000000  0.000000000  0.000000000   1.0
>   0.500000000  0.500000000  0.000000000   1.0
>   0.000000000  0.000000000  0.001000000   0.0
>   0.000000000  0.500000000  0.001000000   0.0
>   0.500000000  0.000000000  0.001000000   0.0
>   0.500000000  0.500000000  0.001000000   0.0
>
> Ultimately, I want to use pw2bgw to convert WFs to BGW format.
>
>
> thanks a lot,
> Alexandr Fonari,
> grad student,
> Georgia Tech.
>
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