[Wien] DOS of cubic structures

[Stefaan Cottenier]

> recently, I have calculated DOS of Pb in its ground state fcc cubic 
> structure and decomposed it into the s, p, px, py, pz components 
> according to the line corresponding line of the *.qtl file.  
 
If you go through the initialization in the proper way (by init_lapw), 
the program symmetry will have set the correct ISPLIT parameter in 
case.struct. For a cubic structure like fcc-Pb, this should be 
ISPLIT=2. You will find then only a total p-DOS. You can obtain a 
px-DOS by dividing this by 3 yourself. 
 
The reason why this is done, is that internally wien2k does not 
guarantee that px=py=pz, only their sum is correct. If you try to 
obtain explicitly the px separately (by ISPLIT=6), you get something 
that is not meaningful. 
 
Stefaan