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