Category: News

We are proud to announce the release of a new major version of ONETEP: Academic Release 8.0.
For details on how to obtain a copy, see https://onetep.org/code.
To find out what’s new, see the release notes below:
 
ONETEP 8.0 Academic Release
===========================
2025.12.29.
New features:

Full Brillouin zone (BZ) sampling for ground state calculations.
Details of this functionality can be found at:
https://docs.onetep.org/kpoints_and_spin.html
Features:
– Full BZ sampling with (partially) extended NGWFs – PW mode.
– Full BZ sampling with localised NGWFs – TB mode.
– Multi k-points parallelisation support.
– Fixed kernel support for fully extended NGWFs.
Symmetrisation of the density and forces supported via SPGLIB.
By default, SPGLIB is automatically compiled via BUILD_SPGLIB=yes
in the top-level Makefile. Default C compiler – cc is used for
the compilation of SPGLIB, if requested.
New trust-radius quasi-Newton geometry optimiser (TRM).
Activated via geom_method TRM.
Features:
– Damped BFGS with eigenvalue decomposition of the Hessian.
– Parabolic interpolation for trust radius adjustment.
– Up to 2-3x reduction in ionic steps compared to standard BFGS in test cases.
More details can be found at https://docs.onetep.org/Geometry_Relaxation.html#trm
Ionic forces from DFT+U(+J) when using USP/PAW potentials are now operational.
The DFT+U occupancy matrix is augmented only on-site, i.e., from the USP/PAW
potential on the same atom.
More mature, and more performant GPU support.
More details can be found at: https://docs.onetep.org/gpu.html
Better parallel scaling of fast_density and fast_locpot_int.
Improved restarting capabilities by automatically reusing files
generated by prior runs.
More details can be found at https://docs.onetep.org/starting_with_onetep.html#restarting-or-continuing-onetep-runs
Faster Ewald summations in reciprocal space.
Turned on automatically, no action on your part is required.
Self-consistent dipole correction/electric field calculation.
More details can be found at https://docs.onetep.org/dipole_correction.html
Adaptive k_zero.
This functionality can be activated by setting k_zero=-1
Optionally, an NGWF-specific preconditioner can be used by setting
precond_array T. The preconditioner type – precond_array_type can be:
KT (default), T, INVST.
More details can be found at: https://docs.onetep.org/recip_precond.html#automatic-selection-of-k-0

PCCP 2025 HOT article_ONETEP
The paper “Multi-scale modeling and experimental investigation of oxidation behavior in platinum nanoparticles” DOI: 10.1039D5CP00134  J. Phys. Chem. Chem. Phys., 2025, 27, 10011-10022, has been selected by the Editors and Reviewers of PCCP as part of the hottest work published by the journal in 2025!
 

For details on how to obtain a copy, see https://onetep.org/code.
To find out what’s new, see the release notes below:
ONETEP 7.2 Academic Release
===========================
2024.08.06.
New features:
* Spin-dependent NGWFs. Allow NGWFs to be optimised separately for each spin channel.
Use NGWFS_SPIN_POLARISED or NGWFS_SPIN_POLARIZED to activate.
* Fast calculation of density. For more information, see
https://docs.onetep.org/performance.html#fast-density-calculation-for-users
* Fast calculation of local potential integrals. For more information, see
https://docs.onetep.org/performance.html#fast-local-potential-integrals-for-users
* Experimental GPU support using OpenACC (not documented yet).
Pass -DGPU_ACC at compile time to activate.
A compiler supporting OpenACC is required.
Ported features:
– Hartree-Fock exchange (partially),
– Structure factor (fully ported),
– Direct ion-ion summation (fully ported),
– Fast density (method 3 fully ported),
– Fast local potential integrals (basic port).
* Experimental GPU port of FFT-box interpolations and filtering (not documented yet).
Pass -DGPU_FFT_CUFFT_ACC or -DGPU_FFT_CUFFT_CUDA, in addition to -DGPU_ACC,
to select a cuFFT backend (OpenACC or CUDA). A compiler supporting OpenACC and
the cuFFT library are required for both backends. The CUDA backend additionally
requires CUDA Fortran.
These are only used in fast density and fast local potential integrals for now.
* UPF PAW pseudopotentials are now recognized.
* Band structure (spectral function) unfolding including perturbative treatment
of the spin-orbit interaction now available using relativistic (j-dependent)
norm-conserving pseudopotentials. Details on this task are given in
https://docs.onetep.org/spectral_function_unfolding.html
* Updated single k-point method.
Minor improvements:
* Wigner-Seitz convention for PBCs in DFTB.
* Force-test is now compatible with DFTB.
* Methfessel-Paxton and Gaussian smearing in EDFT.
* Modern FFTW interface. For more information, see
https://fftw.org/doc/Calling-FFTW-from-Modern-Fortran.html
Pass -DUSE_MODERN_FFTW at compile time to activate.
* Compatibility with NAG Fortran.
* Compatibility with Intel Fortran ifx 2024.1.0.
* Multiple bug fixes.

The Masterclass was supported by UKRI and the UK’s CCP9 Network for Electronic Structure Methods, CCP5++ Network for Computer Simulation of Condensed Phases, CCPBioSim, the Rosalind Franklin Institute, the Diamond Light Source, the Royce Deposition Facility (University of Leeds).

4th September to 6th September 2024, Rutherford Appleton Laboratory, Oxfordshire, UK

Organizers and tutors

A. Bhandari, J. Dziedzic and C.-K. Skylaris (University of Southampton)
G. Teobaldi, AM. dos Santos Dias (STFC)
C. Xiao, A. Mostofi (Imperial College London)
N. D. M. Hine, M. Escobar-Azor (University of Warwick)

Sponsors
We gratefully acknowledge support from EPSRC via the project EP/W029545/1 Supporting research communities with large-scale DFT in the next decade and beyond.

SCHEDULE

Wednesday, September 4th

11:00 : Welcome
11:45 : Lunch in STFC canteen
13:00: Lightning presentations by participants
13:30 : Introduction to linear-scaling DFT (A. Mostofi) PDF
14:00 : Introduction to the ONETEP code (C.-K. Skylaris) PDF
15:00 : Start projects and discussions with tutors
15:30 : Coffee Break
16:30 : Introduction to ONETEP + ASE ipynb
17:30 : Transport to the hotel, free time

Thursday, September 5th

8:30 : Transport to RAL
9:00 : Work on projects
10:00 : PAW (Nick Hine) PDF
10:20 : ASE examples (Tom Demeyere) PDF
11:00 : Coffee
11:30  : EDFT (Chris Skylaris) PDF
12:30 : Lunch in STFC canteen
13:45: Implicit Solvent (Jacek Dziedzic) PDF
14:00 : Electrolytes and GC-DFT (Arihant Bhandari) PDF
14:45:  Work on projects
15:00: Coffee
15:30 : Work on projects
16:00 : Excitations: LR-TDDFT (Tim Zuehlsdorff) PDF
16:30 : Work on projects
17:30 : Transport to the hotel, free time
19:00 : Social Dinner (at the hotel)

Friday, September 6th

08:30 : Transport to RAL
09:00 : Discussions with tutors – review of overnight calculations, work on projects
10:00:  Strain and cell relaxation (Manuel dos Santos Dias) PDF
11:00 : Coffee
11:30 : Strongly-correlated systems: DFT+U (+J) (David O’Regan) PDF
12:15: Real time TDDFT PDF
12:30 : Lunch in STFC canteen
13:45 : Work on projects
15:00 : Coffee
15:15 : Participants’ 5 minute summaries of outcomes and future plans
16:00 : End of Masterclass

For details on how to obtain a copy, see https://onetep.org/code.
To find out what’s new, see the release notes.

22nd August to 24th August 2023, Rutherford Appleton Laboratory, Oxfordshire, UK

Organizers and tutors

B. Ayers, A. Bhandari, J. Dziedzic and C.-K. Skylaris (University of Southampton)
G. Teobaldi, A. Elena, M. dos Santos Dias (STFC)
C. Xiao, A. Mostofi (Imperial College London)
N. D. M. Hine, M. Escobar-Azor (University of Warwick)
J. Aarons (Nankai University)
Emiliano Poli (University of Bologna)
A. A. Mostofi, P. D. Haynes
D. O’Regan (Trinity College Dublin)
J. C. A. Prentice (University of Oxford)

Sponsors
We gratefully acknowledge support from EPSRC via the project EP/W029545/1 Supporting research communities with large-scale DFT in the next decade and beyond and support from CCP9.

Venues
The event was held at Rutherford Appleton Laboratory, Oxfordshire, United Kingdom. Accommodation was at Milton House Hotel, Steventon.
SCHEDULE

Tuesday, August 22nd

10:00 : Welcome & coffee
10:30:  Lightning presentations by participants
12:15 : Lunch in STFC canteen
13:30 : Introduction to linear-scaling DFT (A. Mostofi) PDF
14:15 : Introduction to the ONETEP code (C.-K. Skylaris) PDF
15:00 : Coffee Break – meet tutors
16:15 : Start projects and discussions with tutors
17:30 : Transport to the hotel, free time
19:00 : Dinner at the hotel

Wednesday, August 23rd

9:00 : Work on projects
11:00 : Coffee
11:15  : Talk on NGWF initialisation (N. D. M. Hine) PDF
11:30 : Talk on simulation cell relaxation (M. dos Santos Dias) PDF
12:30 : Lunch in STFC canteen
13:45:  Talk on CG DFT and electrolyte (A. Bhandari) PDF
14:15 : Talk on DFT+U/cDFT (D. O’Regan) PDF
14:45:  Work on projects
15:00: Coffee
15:30 : Work on projects
16:00 : Talk on PAW and ASE interface (Nick)
16:30 : Work on projects
17:30 : Transport to the hotel, free time
19:00 : Dinner at the hotel

Thursday, August 24th

09:00 : Discussions with tutors – review of overnight calculations, work on projects
11:00 : Coffee
11:30 : Talk on QM/QM embedding, EMFT (J. C. A. Prentice) PDF
12:00:  Talk on EDFT in ONETEP (C.-K. Skylaris) PDF
12:30 : Lunch in STFC canteen
13:45 : Work on projects
15:00 : Coffee
15:15 : Participants’ 5 minute summaries of outcomes and future plans
16:00 : End of Masterclass

The ONETEP Masterclass 22-24 August 2023 is now full and we cannot accept any more applicants.

ONETEP is a leading linear-scaling DFT code for parallel computers for performing calculations with thousands of atoms with large basis set (plane waves) accuracy. Amongst its capabilities are total energies, geometry relaxations, molecular dynamics, excited states, solvent and electrolyte models and constant voltage simulations, metallic systems, band structure unfolding, a range of xc functionals including hybrid and non-local functionals, simulation cell relaxation, open, periodic and mixed boundary conditions etc. The applications of the code include battery materials and degradation processes, protein-ligand binding for drug design, 2D material heterostructures for low power electronics, supported nanoparticle catalysts for fuel cells, etc. More information about its capabilities and examples of applications can be found at https://onetep.org/
The ONETEP Developers Group are organising a 3-day Masterclass 22-24 August 2023 at STFC Harwell. The aim of the Masterclass is to train participants to apply the code on their own specific problems of interest. For this reason each participant is allocated 1 or 2 tutors who will help them set up and run calculations on their particular systems. Introductory lectures and lectures on some of the functionalities of the code will also be delivered.
ONETEP is free for academics and participants should obtain the code at least one month in advance of attending the Masterclass and have it compiled and tested on the HPC cluster they will use during the workshop – instructions will be provided and if needed further help for this can be provided by the tutors and via the ONETEP mailing list.
To enquire or apply for participation to the Masterclass please fill in this form:
ONETEP Masterclass 2023 – Google Forms
Those who are applying to participate should also provide a short description of the application they want to do with the code so that suitable tutors can be allocated.
Participation in the Masterclass is free and accommodation and meals will be provided. We will also cover economy class travel expenses for UK-based participants.

A one-day ONETEP training event took place at the Rutherford Appleton Laboratory (RAL) for members of  the DIAMOND light source, the ISIS neutron and muon source and the Rosalind Franklin Institute (RFI). After some introduction to the code the participants set up simple ONETEP calculations, with the help of the tutors, on their scientific problems.
This ONETEP training event was sponsored by CCP9

Researchers from the University of Technology of Gdansk, Poland have used ONETEP to perform large-scale DFT+U calculations on strontium titanate, a promising material for proton-conducting fuel cells. They performed simulations of structures with both oxygen vacancies and hydrogen interstitial defects and were able to interpret experimental conduction and spectroscopic measurements. More details can be found in the paper:  https://pubs.acs.org/doi/full/10.1021/acs.jpcc.2c04681