Category:Projector-augmented-wave method: Difference between revisions
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The '''projector-augmented-wave (PAW) method''' is a specific kind of [[pseudopotentials|pseudopotential approach]]. The [[PAW formalism]] is the basis of how VASP computes the Kohn-Sham orbitals and other quantities. An important aspect of the PAW method is so-called augmentation that regulates which part of the calculation is treated on the plane-wave grid and which part on the radial logarithmic grid in the vicinity of the nuclei. | |||
This category contains pages specifically about the PAW method and control tags for the PAW method that can be set in the {{FILE|INCAR}} file, e.g., {{TAG|LMAXMIX}}. | |||
See also: | |||
{{ | * An introduction to pseudopotential approach and further links to creating a {{FILE|POTCAR}} file: [[Pseudopotentials]] | ||
* A comprehensive description of the PAW method: [[PAW formalism]]. | |||
[[ | |||
[[ | * Advice on some {{FILE|INCAR}} tags associated with the PAW method: [[PAW control tags]]. | ||
[[Category:Pseudopotentials]] | |||
Latest revision as of 08:24, 13 June 2024
The projector-augmented-wave (PAW) method is a specific kind of pseudopotential approach. The PAW formalism is the basis of how VASP computes the Kohn-Sham orbitals and other quantities. An important aspect of the PAW method is so-called augmentation that regulates which part of the calculation is treated on the plane-wave grid and which part on the radial logarithmic grid in the vicinity of the nuclei.
This category contains pages specifically about the PAW method and control tags for the PAW method that can be set in the INCAR file, e.g., LMAXMIX.
See also:
- An introduction to pseudopotential approach and further links to creating a POTCAR file: Pseudopotentials
- A comprehensive description of the PAW method: PAW formalism.
- Advice on some INCAR tags associated with the PAW method: PAW control tags.
Pages in category "Projector-augmented-wave method"
The following 23 pages are in this category, out of 23 total.