LWRITE UNK: Difference between revisions

Latest revision as of 11:55, 19 July 2022

LWRITE_UNK = .TRUE. | .FALSE.
Default: LWRITE_UNK = .FALSE.

Description: LWRITE_UNK decides whether the cell-periodic part of the relevant Bloch functions is written.

For LWRITE_UNK=True, VASP writes the cell-periodic part of the Kohn–Sham orbitals in spin channel s at k point p to the file wannier90.UNKp.s. This file can be used to plot Wannier orbitals with WANNIER90.

For details on the execution of wannier_setup in VASP, see the description of the LWANNIER90 tag. For information on the wannier90.win file and the execution of WANNIER90, we refer to the WANNIER90 manual.

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:LWRITE_UNK}}
 {{TAGDEF|LWRITE_UNK|.TRUE. {{!}} .FALSE.|.FALSE.}}
 Description: {{TAG|LWRITE_UNK}} decides whether the cell-periodic part of the relevant Bloch functions is written.
 ----
-For details on the execution of <tt>wannier_setup</tt> in VASP, see the description of the {{TAG|LWANNIER90}}-tag.
+For {{TAG|LWRITE_UNK}}=True, VASP writes the cell-periodic part of the Kohn–Sham orbitals in spin channel s at k point p to the file '''wannier90.UNKp.s'''. This file can be used to plot Wannier orbitals with WANNIER90.
-For information on the many tags one may set in the {{FILE|wannier90.win}} file to control the execution of WANNIER90 (be it standalone or in library mode) we refer to the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual].
-'''Mind''': To plot Wannier orbitals with WANNIER90 the cell-periodic parts of the Bloch functions <math>|u_{nk}\rangle</math> should be present in form of unformated files with filename "UNK...". These files are only written if the INCAR contains following line:
+For details on the execution of <tt>wannier_setup</tt> in VASP, see the description of the {{TAG|LWANNIER90}} tag.
+For information on the '''wannier90.win''' file and the execution of WANNIER90, we refer to the [http://www.wannier.org/doc/user_guide.pdf WANNIER90 manual].
- LWRITE_UNK = .TRUE.
+== Related tags and articles ==
-== Related Tags and Sections ==
 {{TAG|LWANNIER90}},
-{{TAG|LWRITE_MMN_AMN}},
+{{TAG|LWRITE_MMN_AMN}}
-{{TAG|LWRITE_UNK}}
 {{sc|LWANNIER90_RUN|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR]][[Category:Wannier Functions]]
+[[Category:INCAR tag]][[Category:Wannier functions]]