[Wien] a question about NREL

[Peter Blaha]

> In the manual, it is said:
> RELA fully relativistic core and scalar relativistic valence
> NREL non-relativistic calculation
> ,
> so, when the option NREL is turned on, WIEN2k treats both of the core 
> and valence non-relativisticly?

Yes. But since RELA does not cost anything, you should use NREL only for 
tests or comparison with other work, but never for real calculations.

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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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