Dear Everyone,
Regarding the wavefunctions generated from SIESTA WFS file using Denchar and
written to a "XYZ".WF.cube file. I expected that integrating the square of such
wavefunctions (the probability of finding the electron occupying the state)
over the whole unit cell cell would result into one but it doesn't. Does this
mean that the wavefunctions in the "XYZ".WF.cube file are not normalized?
Thanks a lot for your help.
Ahmed Huzayyin
PhD Candidate - ECE Department
University of Toronto
Canada
