Guide to SIESTA versions

Releases

• The current stable release is Siesta-5.0.1.

  Users are encouraged to try this version and give feedback. Updates and fixes are being applied in the rel-5.0 branch.

  Please note that this version uses updated units to match the CODATA 2018 recommendation and generally to improve the precision of conversion factors. This may change numerical output values when comparing with older versions.

  This version also has new defaults for some operational settings, such as for basis-set construction. You can see more details here.

  This version has these added features:

  • Support for PSML pseudopotential files
  • Full Spin-orbit, including compatibility with DFT+U
  • TD-DFT
  • Support for the DFT-D3 dispersion model.
  • A new build system using CMake (makefile-based support has been deleted)
  • Many other feature improvements and fixes.

  Installation instructions are available in the file INSTALL.md in the Siesta distribution and in the general documentation site.

• The previous major release was rel-4.1.5(release notes).

  This release included: hybrid parallelization using MPI+OpenMP; new solvers (ELPA and MRRR for diagonalization, and PEXSI (older interface) for massive calculations, without diagonalization); DFT+U functionality; spin-orbit coupling in the local approximation; new mixing algorithms for improved convergence; more constraint possibilities for geometry optimizations; gate calculations using charge/Hartree gates; and more.

  Siesta 4.1 also included a complete rewrite of TranSIESTA with several improved inversion algorithms and the ability to perform N(>=1)-electrode calculations. TBtrans is also completely rewritten to follow the progress in TranSIESTA with regards to N-electrode calculations.

  This was the last release in the 4.1 series. It will not be supported anymore.

Development branches

• The current development (dev branch):

  This is the branch in which new features are added as they become available for general use. Note that it might be unstable at times. The new features currently included are:

  • An interface to the ELSI library of solvers.
  • Extra optimizations to the parallel operation

  Note that the dev branch used to be called master. The renaming took place on 2024-07-23.

Other branches

• Some branches in developers’ own forks of the Siesta repository are in advanced stages of readiness for merging. Please consult the “merge requests” section in Gitlab and/or contact the appropriate developer.