LDOWNSAMPLE: Difference between revisions
No edit summary |
No edit summary |
||
| Line 2: | Line 2: | ||
{{TAGDEF|LDOWNSAMPLE|[logical]|.FALSE.}} | {{TAGDEF|LDOWNSAMPLE|[logical]|.FALSE.}} | ||
Description: {{TAG|LDOWNSAMPLE}} selects a sub-grid of k-points defined in {{FILE|KPOINTS}} from {{FILE|WAVECAR}} | Description: {{TAG|LDOWNSAMPLE}} selects a sub-grid of k-points defined in {{FILE|KPOINTS}} from {{FILE|WAVECAR}} | ||
---- | ---- | ||
If {{TAG|LDOWNSAMPLE}} is present, VASP selects a sub-grid of k-points defined in {{FILE|KPOINTS}} and stored in the {{FILE|WAVECAR}} file. | |||
This option is automatically selected for [[Constrained–random-phase–approximation formalism|cRPA calculations]], where it can be beneficial to perform the Wannier projection on a denser k-point grid than the actual cRPA calculation. For this purpose, the Wannier projection should be written to {{FILE|WANPROJ}}. | If {{TAG|LDOWNSAMPLE}} is present, VASP selects a sub-grid of k-points defined in {{FILE|KPOINTS}} and stored in the {{FILE|WAVECAR}} file. | ||
This option is automatically selected for [[Constrained–random-phase–approximation formalism|cRPA calculations]], where it can be beneficial to perform the Wannier projection on a denser k-point grid than the actual cRPA calculation. For this purpose, the Wannier projection should be written to {{FILE|WANPROJ}}. | |||
This tag is not restricted to cRPA jobs and can be used for any other task that start from a pre-calculated {{FILE|WAVECAR}} and/or {{FILE|WANPROJ}} file. | This tag is not restricted to cRPA jobs and can be used for any other task that start from a pre-calculated {{FILE|WAVECAR}} and/or {{FILE|WANPROJ}} file. | ||
By default, the automatic search for the grid multiplier applies the same factor in all three reciprocal-lattice directions. For anisotropic k-point grids where the dense-to-coarse ratio differs per direction, set {{TAG|K_MULTIPLY}} explicitly. Setting {{TAG|K_MULTIPLY}} in the {{FILE|INCAR}} automatically enables {{TAG|LDOWNSAMPLE}}. | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|K_MULTIPLY}}, | |||
{{TAG|LWANNIER90}}, | {{TAG|LWANNIER90}}, | ||
{{TAG|LWANNIER90_RUN}}, | {{TAG|LWANNIER90_RUN}}, | ||
Latest revision as of 16:10, 17 April 2026
LDOWNSAMPLE = [logical]
Default: LDOWNSAMPLE = .FALSE.
Description: LDOWNSAMPLE selects a sub-grid of k-points defined in KPOINTS from WAVECAR
If LDOWNSAMPLE is present, VASP selects a sub-grid of k-points defined in KPOINTS and stored in the WAVECAR file. This option is automatically selected for cRPA calculations, where it can be beneficial to perform the Wannier projection on a denser k-point grid than the actual cRPA calculation. For this purpose, the Wannier projection should be written to WANPROJ.
This tag is not restricted to cRPA jobs and can be used for any other task that start from a pre-calculated WAVECAR and/or WANPROJ file.
By default, the automatic search for the grid multiplier applies the same factor in all three reciprocal-lattice directions. For anisotropic k-point grids where the dense-to-coarse ratio differs per direction, set K_MULTIPLY explicitly. Setting K_MULTIPLY in the INCAR automatically enables LDOWNSAMPLE.
Related tags and articles
K_MULTIPLY, LWANNIER90, LWANNIER90_RUN, WANPROJ