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!
how does VASP calculate the charge density
Moderators: Global Moderator, Moderator
-
alpha
how does VASP calculate the charge density
Last edited by alpha on Tue Sep 17, 2013 12:55 am, edited 1 time in total.
-
hs-hnu
how does VASP calculate the charge density
firstly，a full relax compution
secondly，copy the CONTCAR to POSCAR for a static computation
thirdly，copy the CHGCAR for a SCF computation
secondly，copy the CONTCAR to POSCAR for a static computation
thirdly，copy the CHGCAR for a SCF computation
Last edited by hs-hnu on Thu Sep 26, 2013 11:08 am, edited 1 time in total.