Siesta 4.1 series


While some historical releases are still available in Launchpad, updates and new code will be available ONLY in the official repository:

For an overview of the different strands of development, see:

The Siesta 4.1 series is a major step in Siesta development and introduces many new features and functionalities.

Siesta 4.1 includes: hybrid parallelization using MPI+OpenMP; new solvers (ELPA and MRRR for diagonalization, and PEXSI for massive calculations, without diagonalization); LDA+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 includes 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.

The introduction of all these functionalities means that the code will be in beta for some time. If you try it, you might want to check the essential results of your calculations against those of earlier versions. Please report any inconsistencies experienced.

Series information

Project drivers:
Alberto Garcia, Siesta Maintainers
Release manager:
Siesta Maintainers
Pre-release Freeze
Project development focus:
is not the focus of development.
Release URL pattern:

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Code for this series

The following branch has been registered as the mainline branch for this release series:

1130 revisions.

You can get a copy of the development focus branch using the command:
bzr branch lp:siesta/4.1

Browse the code

Milestones and releases

15 of 5 results
Version Expected Released Summary
Siesta 4.1-b5 None not yet released Bugs targeted: 1 In Progress, 4 Fix Committed
Siesta 4.1-b4 2018-11-08 2018-11-07 Bug fixes for the 4.1 beta release series. NOTE: This release series is stil...
Siesta 4.1-b3 2017-07-02 2017-07-03 Bug fixes for the 4.1 beta release series. NOTE: This release series is stil...
Siesta 4.1-b2 2016-11-28 2016-11-28 Bug fix release of the 4.1 release series. This contains bug-fixes found in...
Siesta 4.1-b1 "MaX-R1" 2016-08-31 2016-08-31 First MaX code release, for deliverable D1.2
15 of 5 results
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Latest version is 4.1-b4
released on 2018-11-07

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