Starting with ONETEP

See this short document if you are an absolute beginner.

Documentation for specific functionality

For general help on standard total energy and force calculations, see the tutorials and the list of input variables.

Advice on environment variables and other settings to consider when launching ONETEP

Below are various documents outlining the use of specific elements of functionality:

Ground State Calculation Setup

Pseudoatomic Solver
Conduction NGWF Optimisation
Finite-temperature Ensemble-DFT calculations
AQUA-FOE calculations
Density kernel and Hamiltonian mixing (kernel_diis)
Empirical dispersion corrections
Van der Waals Density Functional Calculations
Realspace Local Pseudopotentials
Implicit Solvation (v6.0.0+) | Implicit Solvation (older versions) |
Implicit Solvation examples
Spherical-wave resolution of identity (SWRI), Distributed Multipole Analysis (DMA), and Hartree-Fock exchange (HFx)
Species Dependent Scissor Shifts
Embedded Mean-Field Theory

Correlation and Constrained DFT

DFT+U Calculations (also called LDA+U)
Constrained DFT keyword list (work in progress)
Constrained DFT input file checklist (work in progress)


Born-Oppenheimer Molecular Dynamics
Phonon Calculations

Transition States and NEB

Nudged Elastic Band

Spectroscopy and Transport

Local and Partial Density of States Calculations
Linear-Response Time-Dependent DFT calculations (lr_tddft)
Electron Energy Loss Spectroscopy
Electronic transport calculations in ONETEP
Spectral Function Unfolding

Population Analysis

Natural Bond Orbital Calculations
Density derived electrostatic and chemical electron density partitioning (DDEC)

GPU Accelerated Code

GPU accelerated implementation

QM/MM (TINKTEP) and polarisable embedding

QM/MM (TINKTEP) and polarisable embedding


Energy Decomposition Analysis (EDA)
Electron Localisation Descriptor

Page last modified on April 27, 2021, at 11:15 AM