Content of _WFK

Sunny · Post by **Sunny** » Thu Feb 07, 2013 2:02 pm

Hello!

I tried to calculate the band structure and wavefunctions of copper.

When I exported the wavefunction with cut3d, I got a parallelepiped (strange output form...) and noticed, that the use of the bloch theorem to get the wave function in neighbouring unit cells introduces discontinuities instead of removing them.

So do I understand it right, that the output from cut3d gives W'(r) (instead of W'(r) * exp(i k.r)) when the complete (pseudo-)wavefunction W is written as:

W(r,t) = W'(r) * exp(i k.r) * exp(-i omega*t)

Thanks in advance!

Sunny