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.

Page last modified on March 04, 2014, at 07:11 PM