[Wien] How to set the value of EMIN in case.in2 when calculating the electron density plots?

[Stefaan Cottenier]

> In the case.scf,does the line "Energy to separate semicore and 
> valencestates:   0.10462"  of the last cycle also give me the EMIN?

Probably it does. But I guess it depends on the the parameters eseper 
and eseper0 in case.in2. In most cases the defaults work fine, and your 
resulting separation energy will be correct. To be safe, always check 
whether this separation energy makes sense if you look at the DOS (from 
which you can determine better eseper and eseper0 as well, if needed).

Stefaan


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