LPARDH5: Difference between revisions

Latest revision as of 14:02, 18 December 2024

LPARDH5 = [logical]
Default: LPARDH5 = .FALSE.

Description: LPARDH5 determines whether the partial charges are written to PARCHG or vaspout.h5.

Mind: This tag is only available as of VASP.6.5.0.

Partial charges can be calculated as a postprocessing step when LPARD = .TRUE.. The output is written to one or several PARCHG files if LPARDH5=.FALSE., and to vaspout.h5 if LPARDH5=.TRUE.. If NBMOD = -1, the setting of LPARD is irrelevant. Instead of a PARCHG file, or a partial_charges group in the vaspout.h5 hdf5 file, a CHGCAR file without augmentation charges will be written.

If the output is redirected to vaspout.h5, py4vasp can be used to analyze the partial charge density and to simulate STM pictures.

@@ Line 1: / Line 1: @@
 {{TAGDEF|LPARDH5|[logical]|.FALSE.}}
-Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are written to {{FILE|vaspout.h5}} instead of {{FILE|PARCHG}}.
+Description: {{TAG|LPARDH5}} determines whether the partial charges are written to {{FILE|PARCHG}} or {{FILE|vaspout.h5}}.
 {{NB|mind|This tag is only available as of VASP.6.5.0.}}
 ----
-IF {{TAG|LPARDH5}} = .TRUE., the [[Band-decomposed charge densities|partial charge density]] from a post-processing run with {{TAG|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images.
+[[Band-decomposed charge densities|Partial charges]] can be calculated as a postprocessing step when {{TAG|LPARD}} = .TRUE.. The output is written to one or several {{FILE|PARCHG}} files if {{TAG|LPARDH5}}=.FALSE., and to {{FILE|vaspout.h5}} if {{TAG|LPARDH5}}=.TRUE.. If {{TAG|NBMOD}} = -1, the setting of {{TAG|LPARD}} is irrelevant. Instead of a {{FILE|PARCHG}} file, or a partial_charges group in the {{FILE|vaspout.h5}} hdf5 file, a {{FILE|CHGCAR}} file ''without'' augmentation charges will be written.
+If the output is redirected to {{FILE|vaspout.h5}}, {{py4vasp}} can be used to analyze the partial charge density and to simulate STM pictures.
 == Related tags and articles ==
 {{TAG|LPARD}},
+{{TAG|LWAVEH5}},
+{{TAG|LCHARGH5}},
 {{TAG|IBAND}},
 {{TAG|EINT}},
@@ Line 15: / Line 18: @@
 {{TAG|LSEPK}},
 {{FILE|PARCHG}},
-{{FILE|vaspout.h5}},
+[[band-decomposed charge densities]]
-[[Band-decomposed charge densities]]
 {{sc|LPARDH5|Examples|Examples that use this tag}}
 ----
 [[Category:INCAR tag]][[Category:Charge density]]