The correct energy line should be:


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


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 $$hf line

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



Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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