JDFTx  1.2.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
converge-empty-states

Syntax:

converge-empty-states yes|no

Description:

Whether to converge empty states after each electronic optimization (default no). Not required unless empty states are used in post-processing and need to be accurate. This is a shortcut to running a bandstructure calculation after a total energy or SCF calculation, and helps simplify workflow for DOS, polarizability, wannier and electron-phonon matrix element calculations.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

Back to: Input file documentation or Index of commands