On 06/13/2013 02:47 PM, Oleg Rubel wrote:
I would suggest to explore 'x kgen -fbz' According to the UG: -fbz -> runs kgen and generates a full mesh in the BZ
Thank you for the suggestion. I have in fact thought had same idea, and this may well be in the next wien2wannier release. (In case it is not obvious, I am the guy who took over the maintenance of wien2wannier after Philipp left.)
Before I make that change though, I want to make sure it works in all cases. I seem to recall that "x kgen -fbz" is sometimes different from what we are doing now (i.e. "x kgen -so" with case.ksym containing the identity as the only symmetry operation). But to be honest, I cannot even remember what the difference could be. Maybe someone else can comment on that.
For the time being, I attach a Perl script that I use to ease the pain of ksym creation. If you use emacs, you can apply it with the following sequence: M-> M-| C-x-C-c (or, you can just edit init_w2w to call the script).
Elias
w2w_hackstruct.pl
Description: Perl program
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