how does VASP calculate the charge density
Posted: Tue Sep 17, 2013 12:55 am
Hi,
I was wondering if anybody knows how exactly VASP calculates the charge density. Is it basically calculating the sum over bands n of |c_n,k|^2 to create a Fourier transformed charge in k-space and then Fourier transforms it to real space? Or is it rather creating a form of local orbitals from the plane wave expansion coefficients and then taking the abs squared of those? I am trying to reconstruct the charge density from VASP's wave function output..
Thanks!
I was wondering if anybody knows how exactly VASP calculates the charge density. Is it basically calculating the sum over bands n of |c_n,k|^2 to create a Fourier transformed charge in k-space and then Fourier transforms it to real space? Or is it rather creating a form of local orbitals from the plane wave expansion coefficients and then taking the abs squared of those? I am trying to reconstruct the charge density from VASP's wave function output..
Thanks!