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:


* 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:

Read all announcements