Next: Residual minimization scheme, direct
Up: Algorithms used in VASP
Previous: Conjugate gradient optimization
N.B. This document is no longer maintained, please visit our wiki.
Implemented Davidson-block iteration scheme
- selects a subset of all bands from
- Optimize this subset by adding the orthogonalized preconditioned residual vectors to the presently
- apply Raighly Ritz optimization in the space spanned by these
vectors (``sub-space'' rotation in a dim. space) to determine lowest vectors
- Add additional preconditioned residuals calculated from the yet optimized bands
and ``sub-space'' rotation in a dim. space
- Continue iteration by adding a fourth set of preconditioned vectors if required.
If the iteration is finished, store the optimized wavefunction back in the set
- Continue with next sub-block
- After each band has been optimized a Raighly Ritz optimization in the space
- Approximately a factor of 1.5-2 slower than RMM-DIIS, but always stable.
- Available in parallel for any data distribution.
N.B. Requests for support are to be addressed to: email@example.com