[Pw_forum] band structure, can't I use hybrid functional?

xirainbow nkxirainbow at gmail.com
Sat Jun 8 11:09:31 CEST 2013

Dear  Davide:
            I have a tip to do band calculation for band with HSE
hybrid functional.
            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:
> Hello,
> 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?
> Cheers,
> Davide
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Hui Wang
School of physics, Fudan University, Shanghai, China

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