[Pw_forum] band structure, can't I use hybrid functional?
Davide Tiana
d.tiana at bath.ac.uk
Sat Jun 8 14:15:30 CEST 2013
Dear Hui Wang
thanks for answering.
I know how to it with vasp, so in QE I had to do exactly the same
procedure as in vasp?
Cheers,
Davide
>
> ------------------------------
>
> Message: 5
> Date: Sat, 8 Jun 2013 17:09:31 +0800
> From: xirainbow <nkxirainbow at gmail.com>
> Subject: Re: [Pw_forum] band structure, can't I use hybrid functional?
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CABBv2WLo+K3peFv5jQRtf0gq33aJtC2TQwpZ3bPe0kppbhAqtQ at mail.gmail.com>
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>
> 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:
> http://blog.sina.com.cn/s/blog_5f15ead20100wpqr.html
> It is HSE band calculation procedure using VASP.
>
>
>
> --
> ____________________________________
> Hui Wang
> School of physics, Fudan University, Shanghai, China
>
>
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