Molecule Tutorial
This Tutorial discusses the construction of input file for molecules. Using a variety of molecules, it describes the special considerations that go into constructing true finite boundary conditions in a supercell code, and illustrates the use of successively more sophisticated input to aid ease of use and to trigger additional functionality in the code.
Slab: CO/Ru(0001)
This Tutorial discusses the construction of the adsorption of CO in the hexagonal (0001) surface of Ru. It starts with a very simple input file to look at the clean bulk-terminated surface, illustrates the use of successively more sophisticated input options to aid ease of use and trigger additional functionality in the code, and deals with some of the special issues that arise in designing slab calculations to examine chemistry at surfaces.
Bulk: wurtzite GaN
This Tutorial discusses the construction of an input file for a bulk wurtzite gallium-nitride crystal. It begins with a very simple (and flawed) input file, and illustrates the use of successively more sophisticated input to aid ease of use and to trigger additional functionality in the code.
Band structure: CdS
This Example discusses the computation of the band structure for a bulk CdS crystal.
NEB: reaction of hydrogen and ethlylene
This Tutorial discusses the construction of an input file for finding the reaction mechanism and transition state for the reaction of hydrogen and ethylene:
H2 + C2H4 &rarr C2H6
using the nudged elastic band method (NEB). The example shown is for a molecular calculation, but the NEB input is applicable to slab or bulk calculations as well.