JDFTx  1.2.1
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lattice

Syntax:

lattice  [<modification>] <lattice> <parameters...>
    | \
    <R00> <R01> <R02> \
    <R10> <R11> <R12> \
    <R20> <R21> <R22>

Description:

Specify lattice by name and parameters, or explicitly using lattice vectors.

The options for the first syntax ([<modification>] <lattice> <parameters...> scheme) are:

  • Triclinic <a> <b> <c> <alpha> <beta> <gamma>
  • [Base-Centered] Monoclinic <a> <b> <c> <beta>
  • [Base|Body|Face-Centered] Orthorhombic <a> <b> <c>
  • [Body-Centered] Tetragonal <a> <c>
  • Rhombohedral <a> <alpha>
  • Hexagonal <a> <c>
  • [Body|Face-Centered] Cubic <a> where lengths <a>,<b>,<c> are in bohrs and angles <alpha>,<beta,<gamma> are in degrees.

Alternately, the second syntax directly specifies the transformation matrix from lattice to Cartesian coordinates. Therefore, the columns of this 3x3 matrix are the lattice vectors in bohrs.

NOTE: other DFT codes may specify lattice vectors in rows; confirm that you switch them to columns if porting an input file to JDFTx.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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