Re: [SIESTA-L] Wave Functions: imaginary coefficients

On Tue, 1 Feb 2005, wrote: | Why some of wave functions do not have imaginary coefficients (they | are equal to zero)? Because those you are looking at, are at k=0. For other k values, they do. Good luck, Andrei Postnikov

[SIESTA-L] Wave Functions: imaginary coefficients

Hello! Why some of wave functions do not have imaginary coefficients (they are equal to zero)? Sincerely yours, Aleksey Kletsov

Re: [SIESTA-L] Wave Functions: where are they centered?

On Tue, 1 Feb 2005, wrote: | Hello! | | Another question concerning wave functions. Are they centered on | origin of coordinates or | somewhere else? What do you mean - centered? They are quite general functions of (x,y,z) in the unit cell; the eigenvectors expressed them in terms of basis funct