Category:Electronic minimization: Difference between revisions
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**Conjugate gradient optimization: {{TAG|Conjugate gradient optimization}}. | **Conjugate gradient optimization: {{TAG|Conjugate gradient optimization}}. | ||
**Residual minimization scheme, direct inversion in the iterative subspace (RMM-DIIS): {{TAG|RMM-DIIS}}. | **Residual minimization scheme, direct inversion in the iterative subspace (RMM-DIIS): {{TAG|RMM-DIIS}}. | ||
**[[Density mixing]] | |||
*Wrap-around errors in FFT meshes - convolutions: {{TAG|Wrap-around errors}}. | *Wrap-around errors in FFT meshes - convolutions: {{TAG|Wrap-around errors}}. | ||
*Integration of k points: {{TAG|k-point integration}}. | *Integration of k points: {{TAG|k-point integration}}. | ||
Revision as of 12:23, 10 May 2019
Theory
- A comprehensive description of the PAW method is given here: PAW method.
- Electronic minimization: Algorithms used in VASP to calculate the electronic groundstate.
- Preconditioning of residuals: Preconditioning.
- Simple Davidson iteration scheme: Davidson iteration scheme.
- Single band steepest descent scheme: Single band steepest descent scheme.
- Efficient single band eigenvalue-minimization: Efficient single band eigenvalue-minimization.
- Conjugate gradient optimization: Conjugate gradient optimization.
- Residual minimization scheme, direct inversion in the iterative subspace (RMM-DIIS): RMM-DIIS.
- Density mixing
- Wrap-around errors in FFT meshes - convolutions: Wrap-around errors.
- Integration of k points: k-point integration.
How to
- A description to obtain band decomposed charge densities is given here: Band decomposed charge densities.
- Major control tags for PAW: PAW control tags.
- k-point projection scheme: LKPROJ.
Subcategories
This category has the following 2 subcategories, out of 2 total.
Pages in category "Electronic minimization"
The following 32 pages are in this category, out of 32 total.