Content of _WFK
Posted: 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
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