SIESTA 5.0.0 Release Notes (2024-05-16)

We are pleased to announce Siesta 5.0.0, a major release with a host of new features and usability improvements. Among them:

See the New Features section below for a full list.

You are encouraged to update to 5.0.0. The release can be found in

See the Backward-compatibility issues section below and the appropriate sections in the file in the Siesta distribution for some important issues regarding backward compatibility with prior versions.

See the file REPORTING_BUGS in the Docs/ directory of the distribution for instructions to report bugs and suggestions.

Backward-compatibility issues

New basis-set-generation defaults

Some default options for basis set generation within SIESTA have been changed with the aims of:

The new default values are:

Users that rely on automatically-generated basis, or on just a few global settings, will notice changes from previous results.

Please see the manual for more details.

New units

The changes in the units will lead to very small changes with respect to previous results, except possibly in the case of molecular-dynamics runs, for which small unit-related errors might accumulate over the simulation.

Other issues

New Features

There are too many new features to explain within this release document. Please refer to the manual and available literature for a more in-depth look.