Requests for technical support from the VASP group should be posted in the VASP-forum.

Single band steepest descent scheme

From Vaspwiki
Jump to navigationJump to search

The Davidson iteration scheme optimizes all bands simultaneously. Optimizing a single band at a time would save the storage necessary for the NBANDS gradients. In a simple steepest descent scheme the preconditioned residual vector is orthonormalized to the current set of wavefunctions i.e.

Then the linear combination of this 'search direction' and the current wavefunction is calculated which minimizes the expectation value of the Hamiltonian. This requires to solve the eigenvalue problem

with the basis set