[Wien] QTL file editing to remove bands

[Michael Gurnett]

Peter, I agree with what you are saying. What I am trying to do, is simply 
in affect is to remove bands automatically that aren't predominately surface 
related. If I use character ploting I would still have to "weed" through all 
the bands when I take the data into origin (that's the graphing package I 
use). If I could simply remove bands on the fly by a script which aren't 
largely due to the atoms in my list of atoms, given some cut-off factor. So 
I guess it would be character plotting but instead of having a thin line or 
small circles, remove the entire band from the data.

Does what I'm saying make sence?

Michael
----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: "WIEN mailing-list" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, March 25, 2005 8:58 AM
Subject: Re: [Wien] QTL file editing to remove bands


> 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
> --------------------------------------------------------------------------
> 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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