[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?

[Tao Sun]

Hi Guibin,

As far as I understand, the imaginary part of epsilon is closely
related to the joint density of the states of the valence and
conduction band electrons.  If LAPW and pseudo really give the same
band structure, they should give the same jdos, even the actual wave
functions are different.

It is a bit unthinkable to me that the previous pseudopotential can
give the correct band structure, while its jdos is so off the mark.
Something must be wrong.  Have you compared the DOS calculated  by
LAPW and pseudo, or a dispersion along a less symmetric direction?
Are they really the same?

These questions may not really help you much... I am just curious.

Best wishes.

Tao