[Wien] QTL file editing to remove bands

[Peter Blaha]

I'm not sure if I understand what you really want to do. I guess, you want 
to show only bands which have a certain character (or have contributions 
from a few selected atoms.)

I still think that "character plotting" is the way to do it. So
I don't quite understand, why "character plotting" is NOT an option ???

Also: forgt the idea that certain bands are ONLY from the surface, others 
ONLY from the bulk. All these definitions are "soft", i.e. there will be 
some gradual change only. Even "surface states" have contributions down 
into the bulk and they can even show "oszillations" due to k-vector 
effects (number of slabs).....

a) In the insp file you may specify more than one atom (character) 
simultaneously (just repeat the last line in insp) (At least I hope that 
this is in the official version).
b) try to play with the linewidth option. Eventually you can set them very 
small (so that other bands would not really appear), or you may directly 
edit the spaghetti_ps file. The Postscript in it is fairly easy and by 
some global changes one can easily change the plot. 



> I've written a small c++ program which I was hoping could remove bands from deeper atoms (I'm only interested in obtaining bands from the upper most layers). What I tried to do was simply take a list of atoms which I am interested in and keep these and set all other atoms in the QTL file to zero (tot and all other columns). However, this method does not seem to work. As my understanding of the Wien code is limited to say the least I may be going about this all wrong. Is it even possible to remove all bands that are undesirable using a script. Going through all bands manually using character plotting is not an option is this case.
> 
> Hope someone understands what I'm trying to do, and can possibly come with some ideas.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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