JDFTx  1.2.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
initial-oxidation-state

Syntax:

initial-oxidation-state <species> <oxState> [<species2> ...]

Description:

Specify initial oxidation state assumed for each species in LCAO. This may significantly improve LCAO convergence in some cases.

Properties:

Requires:     ion-species

Forbids:     (None)

Allow multiple:    no

Default:     (None)

Back to: Input file documentation or Index of commands