[Wien] QTL file editing to remove bands

[Pavel Novak]

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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