[Wien] QTL file editing to remove bands

[Michael Gurnett]

If you believe that I can use this to select/remove specific valence bands 
from spaghetti using this modified lapw2 then I am very interested.

Michael
----- Original Message ----- 
From: "Pavel Novak" <novakp at fzu.cz>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, March 25, 2005 7:50 AM
Subject: Re: [Wien] QTL file editing to remove bands


> Dear Michael,
>
> I have a modification of SRC_lapw2 that could possibly help you. It is the
> same as standard SRC_lapw2, but the density is calculated only for atoms
> and their orbital numbers that you explicitly specify in the input. Thus
> you'll not get the total atom density, but density projected on its
> selected orbital numbers. I am not using it to calculate QTL, but it
> should work. If you are interested, let me know.
>
> Pavel Novak
>
> _________________________________________________
> Dr. Pavel Novak
> Department of Magnetism and Superconductivity
> Institute of Physics AS CR
> Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
> tel: +420 2 20 318 532
> e-mail: novakp at fzu.cz
>
> On Fri, 25 Mar 2005, Michael Gurnett wrote:
>
>> 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.
>>
>> Thank you
>> ----------------------------------------------------------------
>> Michael Gurnett
>> Dept. of Physics,
>> Inst. of Engineering Sciences, Physics and Mathematics,
>> Karlstad University,
>> S-651 88 Karlstad, SWEDEN
>> Tel. +46 54 700 2175, Fax. +46 54 700 1829,
>> Mobile phone +46 70 590 6495
>> E-mail: michael.gurnett at kau.se, WWW: http://www.ingvet.kau.se/fys/
>> -----------------------------------------------------------------
>>
>
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