RELATIVISTIC_TREATMENT (.param)
Keyword type
String
Description
Selects the method used to treat relativistic effects. This functionality is implemented for on-the-fly generated pseudopotentials, so this keyword has no effect when pseudopotentials are read from a file. Available options are:
- SCHROEDINGER - this option produces completely non-relativistic pseudopotentials.
- ZORA - scalar relativistic treatment, which is equivalent to the zeroth-order expansion of the Koelling-Harmon equation.
- KOELLING-HARMON - scalar relativistic treatment.
- DIRAC - fully relativistic treatment.
Default
KOELLING-HARMON
Example
RELATIVISTIC_TREATMENT : ZORA