[Wien] configure input file for TETRA

[Peter Blaha]

> *Although is sounds very reasonball, I tried with another browser (Chrome) and still have that problem!!!*
> *I didn't a real full answer, this is from the manual:*
>
> *case.qtl Contains eigenvalues and corresponding partial charges (bandwise) in a form suitable for tetra and band structure plots with “band character”. The decomposition
> of these charges is controlled by ISPLITin case.struct.*
>
> **
>
> *isplit this is just an output-option and is used to specify the decomposition of the lm-like charges into irreducible representations, useful for interpretation in*
>
> *case.qtl). This parameter is automatically set by symmetry:*
>
> *0 no split of l-like charge*
>
> *1 p-z, (p-x, p-y) e.g.:hcp*
>
> *2 e-g, t-2g of d-electrons e.g.:cubic*
>
> *3 d-z2, (d-xy,d-x2y2), (d-xz,dyz) e.g.:hcp*
>
> *4 combining option 1 and 3 e.g.:hcp*
>
> *5 all d symmetries separate*
>
> *6 all p symmetries separate*
>
> *8 combining option 5 and 6*
>
> *-2 d-z2, d-x2y2, d-xy, (d-xz,d-yz)*
>
> *88 split lm like charges (for telnes)*
>
> *99 calculate cross-terms (for telnes)*
>
> *
> *
> *Which isplit do I use?*

The one which is automatically put in by the program symmetry during init_lapw.
Do not modify such details of case.struct.

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------