<div dir="ltr"><div>Dear Peter Blaha</div><div> I appreciate your attention and mentioning the necessary switch.</div><div>Regards,</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Oct 20, 2015 at 3:57 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The correct energy line should be:<br>
<br>
<br>
‘$file.energy$sc$hf$soupdn’?<br>
<br>
I'll fix this in my x_lapw script for the next release.<br>
<br>
<br>
And prepare_w2wdir should take $file.scf or $file.scf2$hf$updn<br>
(not just $file.scf2$updn)<br>
And in addition, it should accpt a -hf switch and set hf=hf<span class="HOEnZb"><font color="#888888"><br>
<br>
Peter</font></span><span class="im HOEnZb"><br>
<br>
On 10/20/2015 02:15 PM, Elias Assmann wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid">
On 10/19/2015 10:47 AM, Peter Blaha wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid">
I'm not fully familiar with the w2wannier flow, but I can see from the<br>
def file, that the $file.vector file already has a $hf option.<br>
</blockquote>
<br>
Yes, I put that in “for completeness”, but it is so far completely untested.<br>
<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid">
However, then it should probably be also in the $file.energy$hf line<br>
</blockquote>
<br>
Thanks for the pointer. Right now we have ‘$file.energy$soupdn’; what<br>
would be the “most correct” way? ‘$file.energy$sc$hf$soupdn’?<br>
<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid">
and I also see a required $file.fermi file (I don't know when it is<br>
created), but that should also relate to a hf calculation.<br>
</blockquote>
<br>
That is the Fermi energy, which ‘prepare_w2wdir’ takes from ‘$file.scf’<br>
or, failing that, ‘$file.scf2$updn’.<br>
<br>
Elias<br>
<br>
</blockquote>
<br>
-- <br>
<br></span><span class="im HOEnZb">
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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