[Wien] x kgen -fbz
    Elias Assmann 
    elias.assmann at gmail.com
       
    Fri Jun 14 20:07:03 CEST 2013
    
    
  
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
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