JDFTx  1.2.1
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initial-magnetic-moments

Syntax:

initial-magnetic-moments <species> <M1> <M2> ... <Mn> [<species2> ...]
  | <species> <M1> <theta1> <phi1> ... <Mn> <thetan> <phin> [<species2> ...]

Description:

Specify initial magnetic moments, defined as the difference between up and down electron counts, on each atom of one or more species.

The second syntax with polar angles (in degrees) must be used for noncollinear magnetism calculations.

For each species, the initial magnetic moments are applied to the atoms in the order of ion commands for that species. This may be used to construct a spin-polarized reference density for LCAO initialization of the Kohn-Sham orbitals.

Properties:

Requires:     ion     spintype

Forbids:     (None)

Allow multiple:    no

Default:     (None)

Back to: Input file documentation or Index of commands