[Wien] use of PW scaling factor and case.inso

[Peter Blaha]

> (2) If I'm only interested in the total energy in an SO 
> calculation and NOT the Spin-orbit energy eigenvalues, 
> can I make the energy window Emin and Emax in case.inso 
> as small (in absolute value) as possible? 
>  
> For example can I reduce the default Emin= -10 Ry and 
> Emin=1.5 to Emin= -0.2 Ry and Emax = 0.2 Ry to save 
> some computation time. 

NO !! Even when you want only a "total energy" you must 
calculate all occupied eigenvalues. If EF is very small, eventually you 
can reduce EMAX a bit. But make sure you have "enough" eigenvalues.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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