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

[Peter Blaha]

It means that when you integrate the charge of all states in an energy range from

-1.0 to 0.9989    the integral is 6, while from

-1.0 to 1.5       it is 11.3 electrons.

Oleg Artamonov schrieb:
> Dear Peter Blaha,
> 
> Thank you for the quick replay, but my second question is still open, 
> namely,
> unoccupied states take part in the electron density. For example, in the 
> case of
> bcc W the total charge incide the unit cell is about 6  (in case.scf2)
> for lapw2 -all -1.0, the Fermi energy is 0.9989. The total charge inside 
> the unit cell
> increases up to 11.32 for  lapw2 -all -1.0 1.5. What is the reason for 
> that?
> 
> Thanks in advance,
>                                     Oleg Artamonov.

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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