CRYSTAL geometry input

• Overview and goals
• Example 1. A simple case: MgO
• From ICSD data to the CRYSTAL geometry input
• The bulk structure (conventional cell, primitive cell)
• Creating a super cell
• Symmetry and geometry editing
• Removal, addition, substitution, displacement of atoms
• 2D input; the slab model
• Example 2. Molecular crystals: urea
• From crystallographic data to the CRYSTAL geometry input
• The bulk structure
• From bulk to molecules
• Other useful keywords
• Summary of the CRYSTAL geometry input keywords

Crystallographic structural data (P. Ugliengo)

List of CRYSTAL geometry input examples

References

Reference: http://www.theochem.unito.it/crystal_tuto/mssc2008_cd/tutorials/