Why ICHARG=11 also need many electronic loops?
Posted: Wed Aug 17, 2011 7:37 pm
ICHARG=11 means that charge density (rho) is read from file CHGCAR.
Given that a converged CHGCAR exists, then this should mean a converged rho, denoted as rho0, is used to construt the KS Hamiltonian H[rho0]. Then diagonalizing H[rho0] should give out the converged wavefunctions in one electronic step, but why there are in fact many electronic loops needed to get the converged wavefunctions?
<span class='smallblacktext'>[ Edited ]</span>
Given that a converged CHGCAR exists, then this should mean a converged rho, denoted as rho0, is used to construt the KS Hamiltonian H[rho0]. Then diagonalizing H[rho0] should give out the converged wavefunctions in one electronic step, but why there are in fact many electronic loops needed to get the converged wavefunctions?
<span class='smallblacktext'>[ Edited ]</span>