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.
It means that when you integrate the charge of all states in an energy range
from
-1.0 to 0.9989the 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,
> nam
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 sec
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: Th
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