Beta-release of siesta-4.1 (b3)
Written for Siesta by Nick Papior on 2017-07-04
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://
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:
https:/
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
