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 <[email protected]
<mailto:[email protected]>> 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
<[email protected] <mailto:[email protected]>> 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 [email protected]
<mailto:[email protected]>
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 [email protected]
<mailto:[email protected]>
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
