JDFTx  1.2.1
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coords-type

Syntax:

coords-type <coords>=Cartesian|Lattice

Description:

Coordinate system used in specifying ion positions (default: Lattice).

  • Lattice coordinates correspond to fractional coordinates in terms of the lattice vectors, which is usually more convenient for periodic systems.
  • Cartesian coordinates specify absolute atom positions in bohr units, which is usually more convenient for non-periodic systems like molecules.

NOTE: other DFT codes may specify Cartesian coordinates in Angstroms; confirm that you switch them to bohrs if porting an input file to JDFTx.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:

coords-type Lattice

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