[Wien] How does the flag -all in "x lapw2" work?

Oleg Artamonov arto at mail.nnz.ru
Tue Jan 5 15:35:24 CET 2010


Dear Wien2k users,

I try to obtain the spatial electron density distribution for a separate energy region of valence electrons by "x lapw2 -all Emin Emax".
This command changes the Fermi energy in case.scf2 on the new one equal to Emax. What does it means from the physical point of view?

My second question is why the electron density is not zero for the unoccupied states if Emin > the Fermi energy in "x lapw2 -all Emin Emax"?

Or, by other words, can anybody explain me how does the flag -all in "x lapw2" work?

Thanks in advance,
                                    Oleg Artamonov.
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