JDFTx  1.2.1
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forces-output-coords

Syntax:

forces-output-coords <coords>=Cartesian|Contravariant|Lattice|Positions

Description:

Coordinate system to use for force output in log file as well as dump:

  • Positions: Use the same coordinate system as ionic position input (selected by coords-type) [default].
  • Lattice: Use (covariant) lattice coordinates
  • Cartesian: Use cartesian coordinates
  • Contravariant: Use contravariant lattice coordinates (covariant multiplied by inv(RT.R))

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:

forces-output-coords Positions

Back to: Input file documentation or Index of commands