LPARDH5: Difference between revisions
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Description: {{TAG|LPARDH5}} determines whether the partial charges are written to {{FILE|PARCHG}} or {{FILE|vaspout.h5}}. | Description: {{TAG|LPARDH5}} determines whether the partial charges are written to {{FILE|PARCHG}} or {{FILE|vaspout.h5}}. | ||
{{ | {{Available|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. | [[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. | ||
Latest revision as of 14:26, 17 January 2025
LPARDH5 = [logical]
Default: LPARDH5 = .FALSE.
Description: LPARDH5 determines whether the partial charges are written to PARCHG or vaspout.h5.
| Mind: 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