News and announcements

Beta-release of siesta-4.1 (b4)

Written for Siesta by Alberto Garcia on 2018-11-08

We are pleased to announce the release of Siesta-4.1-b4.

This fourth beta release of the 4.1 series fixes a number of bugs
reported for the 4.1-b3 release, and adds some new features.
If you were using 4.1-b1, 4.1-b2, or 4.1-b3 you are HIGHLY encouraged to update
to 4.1-b4. We encourage all users to test this version but
advice to compare any production runs against Siesta 4.0.2, as this is
still a BETA release.

Please read the Release Notes shipped with the sources which may be
also be found in:

   http://launchpad.net/siesta/4.1/4.1-b4

Please note these BACKWARD COMPATIBILITY ISSUES:

* This release increases the size of the internal tables for two-center integrals used in
some matrix element calculations. This means that calculations are slightly more heavy,
but the accuracy is also superior. One can regain the *old* less accurate behaviour by
setting Compat.Matel.NRTAB to true in the fdf input file
(this is ONLY recommended for testing purposes).

* The default values for the MeshCutoff, the maximum number of scf iterations, and the variable SCFMustConverge have changed.

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

A complete list of bug-fixes in this version may be found in:

   https://launchpad.net/siesta/4.1/4.1-b4

Release of siesta-4.0.2

Written for Siesta by Nick Papior on 2018-07-20

We are pleased to announce the release of Siesta-4.0.2.

This version should be the default choice for production for most users.

You can read the Release Notes, fixed bugs and obtain the tarball in
the release page:

   http://launchpad.net/siesta/4.0/4.0.2

Note in particular the BACKWARD COMPATIBILITY ISSUES and the TECHNICAL
NOTES sections in the Release Notes for some important issues
regarding backwards compatibility with 3.X versions and previous
development snapshots, see here https://launchpad.net/siesta/4.0/4.0.

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

This release fixes several bugs related to non-colinear spin calculations.
Additionally the matrix element integrals now have added accuracy and
basis-set files are fixed in terms of ghost-atom files.
Several files now have increased precision in the output.

Upcoming 4.0.2 and 4.1-b4 releases

Written for Siesta by Nick Papior on 2018-01-01

Dear Siesta users,

Since the first beta release of Siesta 4.1, many new features have entered the code, and also many bug-fixes. We are grateful for your feedback.

We had initially planned the 4.1-b4 release for the beginning of December, but we have delayed the release for several reasons.

-- The implementation of spin-orbit coupling (in Siesta since 4.1) is being further enhanced to go beyond the current on-site approximation. While these changes (coded by Ramón Cuadrado and planned to enter the main version at the 4.2 release) do not directly affect the 4.1 series, there are some issues of data conventions that are still being finalized. Before we release the 4.1 stable version we would like to ensure that it is compatible in this sense with future versions. This is taking longer than initially anticipated.

-- The TranSiesta code has been part of Siesta releases since v3.0.
We have decided it is time to make TranSiesta a built-in part of Siesta (i.e., a new solver), which means that the Siesta executable will (from 4.1-b4) be able to perform TranSiesta calculations. This will help developers in the development and maintenance because it removes pre-processing clutter in the code.

TranSiesta users will need to notice two changes:
a) the executable is now `siesta` instead of the older `transiesta`.
b) electrode calculations should be run with `siesta --electrode RUN.fdf`

The transiesta executable will be compilable throughout the 4.1 release series, but it will be just the siesta executable with an implicit `--electrode` option.

From 4.2 and onwards the transiesta executable will be deprecated and removed.

Please see https://bugs.launchpad.net/siesta for details on the bugs fixed in the coming 4.0.2 and 4.1-b4 releases, to be released in January, 2018.

We hope that people will continue to post bug-reports on the Launchpad site, and we also encourage offsite developers to publish their developments in Launchpad for the benefit of the general user-base!

Happy new year!

Release of siesta-4.0.1

Written for Siesta by Nick Papior on 2017-07-04

We are pleased to announce the release of Siesta-4.0.1.

This version should be the default choice for production for most users.

You can read the Release Notes, fixed bugs and obtain the tarball in
the release page:

   http://launchpad.net/siesta/4.0/4.0.1

Note in particular the BACKWARD COMPATIBILITY ISSUES and the TECHNICAL
NOTES sections in the Release Notes for some important issues
regarding backwards compatibility with 3.X versions and previous
development snapshots, see here https://launchpad.net/siesta/4.0/4.0.

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

This release fixes several bugs related to non-colinear spin
calculations as well as some memory-related issues that may cause
segmentation faults in rare occasions. Issues with the
Util/STM/ol-stm program have been fixed while its functionality has
increased. Lastly some extra control and logging capabilities have
been added to facilitate the use of Siesta in external computational
frameworks.