[Wien] [Wien2k] [Wien2k users] f elements

[Peter Blaha]

> Can we rationalize the cut-off energy of actinide elements to be -4.5 Ry in
> running lstart and rkmax as 8.0 in the input file 

If there is no message about   core-leakage   when you run   lstart, it is fine.

Are you doing the calculation for the same magnetic/nonmagnetic state as the one
you want to compare with ??

Usually, for a DOS almost any RKmax is sufficient, the cut-off does not change
anything (although I'd stay with the recommended default -6.0). Of course Emax
must be large enough, otherwise the DOS at higher energes may not match or is missing.

Fine details of the DOS will depend on the k-mesh, but for a rough DOS, 8000k-points
are enough.

> 
> In case, the DOS does not match even when scf converges, what is the first
> change we have to make in the input files? 
> What are the variables to look for 
> Do we have to 
> 1. Change the rkmax
> 2. Change the cut-off 
> 3. Change Emax 
> 
> k-points are always taken as 8000. 
> 
> Any suggestions 
> 
> Suddhasattwa Ghosh 
> 
> 
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-- 
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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
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