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

[Oleg Artamonov]

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.




> Rather simple:
> It calculates the electron density of all states with energies between 
> Emin and Emax.
> It does not care what your real E-fermi is.
>
> This can calculate the electron density of some conduction bands, which is 
> useful either
> for "interpretation", but eg. also for STM simulations
>
> PS: The switch -emin X calculates the density between X and E-f
>
> Oleg Artamonov schrieb:
>> 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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> -- 
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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