KPOINTS WAN: Difference between revisions

Revision as of 12:01, 19 July 2022

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

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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]].
 The format is the same as for the {{FILE|KPOINTS}} file.
-{{NB|important| The VASP calculation must include the construction of [[:Category:Wannier Functions|Wannier functions]], e.g., using {{TAG|LSCDM}} or {{TAG|LWANNIER90}}.}}
+{{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.
 VASP writes corresponding fields in the {{FILE|vaspout.h5}} file and {{FILE|vasprun.xml}} file indicated by the keyword ''kpoints_wan''.