MAGRES_METHOD (.param)
Keyword type
String
Description
This keyword selects the method used by CASTEP for the evaluation of the quantum-mechanical position operator. Available options are:
- Crystal - uses the reciprocal space representation; applicable for both truly periodic crystals and a "molecule in a box" supercell representation of a molecular system.
- Molecular - applicable only for a "molecule in a box" supercell representation of a molecular system. For such a system, the Molecular option produces a noticeably faster calculation than the Crystal option.
Default
Crystal
Example
MAGRES_METHOD : molecular