[Pw_forum] Si Bandstructure in HSE: Wannier90

[nicvok]

Dear Dhirendra, 

which information do you need exactly for silicon. Only the bandstructure which is near the experiment? 
Sure, due to the connection of the hamiltonian/Eigenvalues to charge density AND wavefunctions a nscf calculation won’t do the trick, but I am pretty sure 
that a „dense“ scf-calculation with paths you need for a bandstructure will work out. Otherwise maybe even a simple sp3s* 
tight-binding calculation will be enough for your needs - it works quite well for Si. 
I have no idea, what you did with the Wannier functions - usually you need proper Eigenvalues (in your case the HSE bandstructure) 
where you map onto. Building a Wannier-based Hamiltonian from LDA/GGA Eigenvalues won’t give a leap forward.

bests
Nicki

--------------------------------------------------------
Nicki Frank Hinsche, Dr. rer. nat.
Institute of physics - Theoretical physics,
Martin-Luther-University Halle-Wittenberg,
Von-Seckendorff-Platz 1, Room 1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525460
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> Am 17.05.2015 um 12:00 schrieb pw_forum-request at pwscf.org:
> 
> Date: Sun, 17 May 2015 05:29:29 +0530
> From: DHIRENDRA VAIDYA <dhirendra22121987 at gmail.com <mailto:dhirendra22121987 at gmail.com>>
> Subject: [Pw_forum] Si Bandstructure in HSE: Wannier90
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID:
> 	<CAJLtapV=mb6tdgfej9o8PKoJ0FZXmO7pXjjh8aUWYASz-K7mOA at mail.gmail.com <mailto:CAJLtapV=mb6tdgfej9o8PKoJ0FZXmO7pXjjh8aUWYASz-K7mOA at mail.gmail.com>>
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> 
> Hi,
> 
> So far PWSCF provides little help in Silicon bandstructure using HSE. But
> from PWSCF forum it is clear to me now that in HSE nscf calculations cannot
> be performed. The VASP method of zero weights on KPOINTS doesn't work due
> to an error ' k+q is not an s*k'. I had some success in using Wannier90 as
> post processing tool. Is it the right way to obtain the bandstructure of Si?
> 
> -- 
> --
> Dhirendra

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