LWRITE UNK: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
 
(4 intermediate revisions by 2 users not shown)
Line 1: Line 1:
{{DISPLAYTITLE:LWRITE_UNK}}
{{TAGDEF|LWRITE_UNK|.TRUE. {{!}} .FALSE.|.FALSE.}}
{{TAGDEF|LWRITE_UNK|.TRUE. {{!}} .FALSE.|.FALSE.}}


Description: {{TAG|LWRITE_UNK}} decides whether the cell-periodic part of the relevant Bloch functions is written.
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|LWANNIER90}},
{{TAG|LWRITE_MMN_AMN}},
{{TAG|LWRITE_MMN_AMN}}
{{TAG|LWRITE_UNK}}


{{sc|LWANNIER90_RUN|Examples|Examples that use this tag}}
{{sc|LWANNIER90_RUN|Examples|Examples that use this tag}}
----
----


[[Category:INCAR]][[Category:Wannier Functions]]
[[Category:INCAR tag]][[Category:Wannier functions]]

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.

Related tags and articles

LWANNIER90, LWRITE_MMN_AMN

Examples that use this tag