[Wien] berryPI

[Peter Blaha]

The correct energy line should be:


   ‘$file.energy$sc$hf$soupdn’?

I'll fix this in my x_lapw script for the next release.


And prepare_w2wdir   should take $file.scf   or   $file.scf2$hf$updn
(not just $file.scf2$updn)
And in addition, it should accpt a -hf switch and   set hf=hf

Peter

On 10/20/2015 02:15 PM, Elias Assmann wrote:
> 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
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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