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

Brendan Arnold brendanarnold at gmail.com
Mon Feb 6 15:54:45 CET 2012


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


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