[Wien] how to choose the value of NUME?

[katrusiat]

Dear creators of Wien2k,

The parameter NUME defines the maximal number of eigenvalues and, as it is said in the "User's Guide", has to be increased for unitcells with large number of electrons. How are the number of eigenvalues and the number of electrons related? Is it true that the two quantities are equal? If not, which value of NUME would guarantee an accurate treatment of a given system with a specific number of electrons?

Thank you,
Kateryna Foyevtsova



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