[Wien] berryPI

[Elias Assmann]

On 10/19/2015 10:47 AM, Peter Blaha wrote:
> I'm not fully familiar with the w2wannier flow, but I can see from the
> def file, that the $file.vector file already has a $hf option.

Yes, I put that in “for completeness”, but it is so far completely untested.

> However, then it should probably be also in the $file.energy$hf line

Thanks for the pointer.  Right now we have ‘$file.energy$soupdn’; what
would be the “most correct” way?  ‘$file.energy$sc$hf$soupdn’?

> and I also see a required $file.fermi  file (I don't know when it is
> created), but that should also relate to a hf calculation.

That is the Fermi energy, which ‘prepare_w2wdir’ takes from ‘$file.scf’
or, failing that, ‘$file.scf2$updn’.

	Elias

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz                   ⟨https://itp.tugraz.at/⟩