KPOINTS WAN: Difference between revisions
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{{FILE|KPOINTS_WAN}} is an optional input file to obtain eigenstates and eigenenergies at the specified '''k''' points from [[:Category:Wannier functions|Wannier functions]]. | {{FILE|KPOINTS_WAN}} is an optional input file to obtain eigenstates and eigenenergies at the specified '''k''' points from [[:Category:Wannier functions|Wannier functions]]. | ||
The format is the same as for the {{FILE|KPOINTS}} file. | The format is the same as for the {{FILE|KPOINTS}} file. | ||
{{NB|important| The VASP calculation must include the construction of [[:Category:Wannier | {{NB|important| The VASP calculation must include the construction of [[:Category:Wannier functions|Wannier functions]], e.g., using {{TAG|LSCDM}} or {{TAG|LWANNIER90}}.}} | ||
{{FILE|KPOINTS_WAN}} is read automatically when present. To avoid this, set {{TAG|LKPOINTS_WAN}}<code>=.FALSE.</code> in the {{FILE|INCAR}} file. | {{FILE|KPOINTS_WAN}} is read automatically when present. To avoid this, set {{TAG|LKPOINTS_WAN}}<code>=.FALSE.</code> in the {{FILE|INCAR}} file. | ||
VASP writes corresponding fields in the {{FILE|vaspout.h5}} file and {{FILE|vasprun.xml}} file indicated by the keyword ''kpoints_wan''. | VASP writes corresponding fields in the {{FILE|vaspout.h5}} file and {{FILE|vasprun.xml}} file indicated by the keyword ''kpoints_wan''. | ||
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{{FILE|KPOINTS}}, {{FILE|KPOINTS_OPT}}, {{TAG|LKPOINTS_WAN}}, {{FILE|PROCAR_WAN}}, {{TAG|LSCDM}}, {{TAG|LWANNIER90}}, {{TAG|LOCPROJ}} | {{FILE|KPOINTS}}, {{FILE|KPOINTS_OPT}}, {{TAG|LKPOINTS_WAN}}, {{FILE|PROCAR_WAN}}, {{TAG|LSCDM}}, {{TAG|LWANNIER90}}, {{TAG|LOCPROJ}} | ||
[[Category:VASP]][[Category:Files]][[Category:Input files]][[Category:Wannier functions]] | |||
Latest revision as of 12:48, 19 March 2024
KPOINTS_WAN is an optional input file to obtain eigenstates and eigenenergies at the specified k points from Wannier functions. The format is the same as for the KPOINTS file.
| Important: The VASP calculation must include the construction of Wannier functions, e.g., using LSCDM or LWANNIER90. |
KPOINTS_WAN is read automatically when present. To avoid this, set LKPOINTS_WAN=.FALSE. in the INCAR file.
VASP writes corresponding fields in the vaspout.h5 file and vasprun.xml file indicated by the keyword kpoints_wan.
| Mind: Available as of VASP 6.3.0. |
Related tags and sections
KPOINTS, KPOINTS_OPT, LKPOINTS_WAN, PROCAR_WAN, LSCDM, LWANNIER90, LOCPROJ