[QE-users] epsilon.x and hybrids

[Lorenzo Paulatto]

Also, epsilon.x cannot use symmetry-reduced grids, which would be a huge 
wast of time with hybrids, but you can use open_grid.x after the pw.x 
calculation too obtain the full grid and work around this problem.

cheers

On 4/8/20 6:38 PM, Paolo Giannozzi wrote:
> I think epsilon.x assumes that the dipole element of x can be computed 
> using [H,x]=p\hbar/m. The exchange potential is nonlocal, so its 
> commutator with x will yield an additional term that is not accounted 
> for. Not sure how important it is in practice. Do I remember correctly 
> that epsilon.x also does not take into account the nonlocal 
> pseudopotential contribution?
> 
> Paolo
> 
> On Wed, Apr 8, 2020 at 4:29 PM Manu Hegde <mhegde at sfu.ca 
> <mailto:mhegde at sfu.ca>> wrote:
> 
>     Hi Michal,
>     Yes, it is possible.I did use both supercell and hybrid
>     calculations. It did work.
>     Manu
> 
>     On Wed, Apr 8, 2020 at 10:08 AM Michal Krompiec
>     <michal.krompiec at gmail.com <mailto:michal.krompiec at gmail.com>> wrote:
> 
>         Hello,
>         Is it possible to use epsilon.x on results of a calculation with a
>         hybrid functional (supercell, gamma point only)?
> 
>         Thanks,
> 
>         Michal Krompiec
>         Merck KGaA
>         _______________________________________________
>         Quantum ESPRESSO is supported by MaX
>         (www.max-centre.eu/quantum-espresso
>         <http://www.max-centre.eu/quantum-espresso>)
>         users mailing list users at lists.quantum-espresso.org
>         <mailto:users at lists.quantum-espresso.org>
>         https://lists.quantum-espresso.org/mailman/listinfo/users
> 
>     _______________________________________________
>     Quantum ESPRESSO is supported by MaX
>     (www.max-centre.eu/quantum-espresso
>     <http://www.max-centre.eu/quantum-espresso>)
>     users mailing list users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> 
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> 

-- 
Lorenzo Paulatto - Paris