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Setting up a new case
In order to setup a new case you need at least the following
information:
- The lattice parameters (in Bohr or Angstroms) and angles
- The lattice type (primitive, face-centered, hexagonal,...) or
spacegroup
- The position of all equivalent and inequivalent atoms in
fractions of the unit cell
- alternatively with the new you can specify the
spacegroup and only the inequivalent positions. The equivalent ones
will be generated automatically.
Usually this information can be collected from the ``International Tables of
Crystallography'' once you know the space group, the Wyckoff position and the
internal free coordinates.
2000-04-11