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

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Feb 21 10:45:28 CET 2006


> Hi,professor Cottenier,
    Thank you very much for your reply. In the case.scf,does the line
"Energy to separate semicore and valencestates:   0.10462"  of the last
cycle also give me the EMIN?


At some point you have to "think". WIEN2k isquite "automatized", for my taste
even too much.

First: think what kind of atoms you have. Lets take as an example: TiO2

Second: "guess" what should be valence, what is semicore or core for Ti and O ?
Check a periodic table, and also the case.outputst file, connected with the
selected E-core (usually -6 Ry)


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