EPSILON: Difference between revisions
No edit summary |
mNo edit summary |
||
| Line 3: | Line 3: | ||
Description: {{TAG|EPSILON}} sets the dielectric constant of the medium. | Description: {{TAG|EPSILON}} sets the dielectric constant of the medium. | ||
---- | ---- | ||
VASP uses this flag only to scale the calculated [[Monopole Dipole and Quadrupole corrections|monopole and dipole corrections]]. {{TAG|EPSILON}} defaults to 1, which is the proper value for isolated atoms and | VASP uses this flag only to scale the calculated [[Monopole Dipole and Quadrupole corrections|monopole and dipole corrections]]. {{TAG|EPSILON}} defaults to 1, which is the proper value for isolated atoms and molecules. For solids, the screening properties can and should be determined using the linear response routines of VASP (see {{TAG|LEPSILON}} and/or {{TAG|LCALCEPS}}). Ionic contributions to the dielectric tensor should be included, if the ions are allowed to relax. Ionic contributions to the dielectric tensor can be calculated using {{TAG|IBRION}}=8. | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 10:15, 18 October 2023
EPSILON = [real]
Default: EPSILON = 1
Description: EPSILON sets the dielectric constant of the medium.
VASP uses this flag only to scale the calculated monopole and dipole corrections. EPSILON defaults to 1, which is the proper value for isolated atoms and molecules. For solids, the screening properties can and should be determined using the linear response routines of VASP (see LEPSILON and/or LCALCEPS). Ionic contributions to the dielectric tensor should be included, if the ions are allowed to relax. Ionic contributions to the dielectric tensor can be calculated using IBRION=8.
Related tags and articles
Monopole Dipole and Quadrupole corrections, NELECT, DIPOL, IDIPOL, LDIPOL, LMONO, EFIELD