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/⟩ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html