PHON G CUTOFF: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:PHON_G_CUTOFF}} | {{DISPLAYTITLE:PHON_G_CUTOFF}} | ||
{{TAGDEF|PHON_G_CUTOFF| [ | {{TAGDEF|PHON_G_CUTOFF| [real] }} | ||
{{DEF|PHON_G_CUTOFF|None|}} | {{DEF|PHON_G_CUTOFF|None|}} | ||
Revision as of 14:49, 10 August 2022
PHON_G_CUTOFF = [real]
| Default: PHON_G_CUTOFF | = None |
Description: PHON_G_CUTOFF sets the cutoff radius in reciprocal space used to determine the number of [math]\displaystyle{ \mathbf{G} }[/math] vectors involved in the Ewald sum in polar phonon calculations.
If the material is polar (i.e. has more than one atom type), a special treatment of the long-range dipole-dipole interaction is required to obtain a smooth phonon dispersion. This is activated by setting LPHON_POLAR=.TRUE. and supplying the static dielectric tensor (PHON_DIELECTRIC) and the Born-effective charges (PHON_BORN_CHARGES) which can be obtained in a separate VASP calculation using the LEPSILON or LCALCEPS tag. The long-range part is evaluated using an Ewald sum with the number of [math]\displaystyle{ \mathbf{G} }[/math] vectors in reciprocal space being determined using a cutoff length (PHON_G_CUTOFF).
| Mind: Only available as of VASP 6.3.2. |
Related tags and articles
QPOINTS, LPHON_DISPERSION, PHON_NWRITE, LPHON_POLAR, PHON_DIELECTRIC, PHON_BORN_CHARGES