Why ICHARG=11 also need many electronic loops?

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gbliu · #1 Post by **gbliu** » 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>

jlbettis · #2 Post by **jlbettis** » Tue Aug 23, 2011 7:27 pm

It is difficult to create the "perfect" wavefunction to match your known converged charge density.