[Wien] Decomposition of orbitals through ISPLIT in .qtl file

[Peter Blaha]

I did not think it will make problems when I specify sometimes the 
"chemical" notation ( like pz, dz2,....) and sometimes just the
"physical" angular mpmentum quantum number "l". So 0=s, 1=p, 2=d,....
and of course: 1 = (PZ,PX+PY),.....

PS; Everything in WIEN2k has "historic roots". At the beginning we could 
do a decomposition just according to "l", thus I put 0,1,2,3,...

Am 06.02.2012 15:54, schrieb Brendan Arnold:
> Hi,
>
> I have a case.struct which specifies an ISPLIT=-2 which according ot
> the WIEN2k manual which decomposes the 'd' angular momentum into its
> components. In my qtl file though I have the following
>
> ... ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
>
> What are the other columns that aren't the d character components?
>
> I guessed they also correspond to ISPLIT variables but summed up -
> i.e. the '0' column corresponds to 'no split of l like charge' however
> this does not match the 'tot' column which I assume means 'total',
> moreover '2' (eg and t2g) should be the same as '3' (all the d
> character) which it isn't in my calculation...
>
> Kind regards,
>
> Brendan
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671