LPARDH5: Difference between revisions
(Created page with "{{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}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- IF {{TAG|LPARDH5}} = .TRUE., the 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....") |
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{{TAGDEF|LPARDH5|[logical]|.FALSE.}} | {{TAGDEF|LPARDH5|[logical]|.FALSE.}} | ||
Description: | 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.}} | {{NB|mind|This tag is only available as of VASP.6.5.0.}} | ||
---- | ---- | ||
[[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 == | == Related tags and articles == | ||
{{TAG|LPARD}}, | {{TAG|LPARD}}, | ||
{{TAG|LWAVEH5}}, | |||
{{TAG|LCHARGH5}}, | |||
{{TAG|IBAND}}, | {{TAG|IBAND}}, | ||
{{TAG|EINT}}, | {{TAG|EINT}}, | ||
| Line 15: | Line 18: | ||
{{TAG|LSEPK}}, | {{TAG|LSEPK}}, | ||
{{FILE|PARCHG}}, | {{FILE|PARCHG}}, | ||
[[band-decomposed charge densities]] | |||
[[ | |||
{{sc|LPARDH5|Examples|Examples that use this tag}} | {{sc|LPARDH5|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR tag]][[Category:Charge density]] | [[Category:INCAR tag]][[Category:Charge density]] | ||
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.
Related tags and articles
LPARD, LWAVEH5, LCHARGH5, IBAND, EINT, NBMOD, KPUSE, LSEPB, LSEPK, PARCHG, band-decomposed charge densities