Dear Peter Blaha I appreciate your attention and mentioning the necessary switch. Regards,
On Tue, Oct 20, 2015 at 3:57 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > 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 > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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