> *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 -----------------------------------------