We are pleased to announce the release of Siesta-4.1-b3. This third beta release of the 4.1 series fixes a number of bugs reported for the 4.1-b2 release, and adds some new features. If you were using 4.1-b1 or 4.1-b2 you are HIGHLY encouraged to update to 4.1-b3. We encourage all users to test this version but advice to compare any production runs against Siesta 4.0.1, as this is still a BETA release.
Please read the Release Notes shipped with the sources which may be also be found here: http://launchpad.net/siesta/4.1/4.1-b3 Note in particular the BACKWARD COMPATIBILITY ISSUES section in the Release Notes for some important issues regarding backwards compatibility with prior versions. See the file REPORTING_BUGS in the Docs/ directory of the distribution for instructions to report bugs and suggestions. Some of the features introduced in the 4.1 series are: - LDA+U - Spin-orbit coupling - PEXSI method for massively parallel calculations - MRRR diagonalization - ELPA diagonalization - N-electrode TranSiesta with improved performance A complete list of bug-fixes in this version may be found here: http://launchpad.net/siesta/4.1/4.1-b3 <https://launchpad.net/siesta/4.1/4.1-b3> These additional features have entered the 4.1-b3 release: - Rereading a different density matrix spin-configuration, i.e. read the spin-polarized density matrix as a continuation for a non-collinear calculation. - Lua interface to control the mixing weight/mixing method during the SCF cycle On behalf of the Siesta team.