## Documentation for specific functionality

Documents explaining the use of certain elements of functionality:

Conduction NGWF Optimisation Δ

Pseudoatomic Solver Δ

Implicit Solvation Δ

Realspace Local Pseudopotentials Δ

DFT+U Calculations (also called LDA+U) Δ

Phonon Calculations Δ

Local Density of States Calculations Δ

Natural Bond Orbital Calculations Δ

Van der Waals Density Functional Calculations Δ

Born-Oppenheimer Molecular Dynamics Δ

Finite-temperature Ensemble-DFT calculations Δ

Density kernel and Hamiltonian mixing (kernel_diis) Δ

Linear-Response Time-Dependent DFT calculations (lr_tddft) Δ

Empirical dispersion corrections (dispersion) Δ

Constrained DFT keyword list Δ (work in progress)

Constrained DFT input file checklist Δ (work in progress)

For general help on standard total energy and force calculations, see the tutorials and the input file documentation below.

## Documentation for input files

ONETEP calculations are defined by a single free-format input file with a .dat extension. Comments are introduced by the characters #, ; or !. The keywords are divided into three levels: basic, intermediate and expert, and may be of several types.