[Pw_forum] band structure, can't I use hybrid functional?
nkxirainbow at gmail.com
Sat Jun 8 11:09:31 CEST 2013
I have a tip to do band calculation for band with HSE
1:do scf calculation on a regular k-mesh (for example
4*4*4) and save charge density and wavefunction.
2: write the k mesh by hand: Add additional k points to
the regular k-mesh and set the weight of these k point to zero.
3: do scf calculation again.
You can find more information at here:
It is HSE band calculation procedure using VASP.
On Sat, Jun 8, 2013 at 3:11 PM, Davide Tiana <d.tiana at bath.ac.uk> wrote:
> I need to perform an hybrid calculation on a 1D polymer. I managed to
> make an optimisation but when I run the bands calc, pw complains
> saying it can't perform a non-scf calc using hybrid.
> is there any way to avoid this? I mean, is there a chance to have an
> hybrid band strucutre?
> Pw_forum mailing list
> Pw_forum at pwscf.org
School of physics, Fudan University, Shanghai, China
More information about the users