News and announcements

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://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:

   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

Beta-release of siesta-4.1 (b2)

Written for Siesta by Nick Papior on 2016-11-28

We are pleased to announce the release of Siesta-4.1-b2.

This version is a major step in development for Siesta and introduces many new features.
We encourage all users to test this beta version but advice to compare against Siesta 4.0 as this is a beta release.

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

   http://launchpad.net/siesta/4.1/4.1-b2

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 introduced features are:
- LDA+U
- Spin-orbit coupling
- PEXSI method for massively parallel calculations
- MRRR diagonalization
- ELPA diagonalization
- N-electrode TranSiesta with improved performance

The second beta release of 4.1 fixes a number of bugs. A complete list of bug-fixes in this version may be found here:

   http://bugs.launchpad.net/siesta/4.1/+bugs

Beta-release of siesta-4.1 (b1)

Written for Siesta by Nick Papior on 2016-08-31

We are pleased to announce the release of Siesta-4.1-b1.

This version is a major step in development for Siesta and introduces many new features.
We encourage all users to test this beta version but advice to compare against Siesta 4.0 as this is a beta release.

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

   http://launchpad.net/siesta/4.1/4.1-b1

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 introduced features are:
- LDA+U
- Spin-orbit coupling
- PEXSI method for exa-scale calculations
- MRRR diagonalization
- ELPA diagonalization
- N-electrode TranSiesta with improved performance

Updated on 2016-08-31.

Release of siesta-4.0

Written for Siesta by Alberto Garcia on 2016-07-01

We are pleased to announce the release of Siesta-4.0.
This version should be the default choice for production for most users.

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

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

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

Release of siesta-4.0-b2

Written for Siesta by Alberto Garcia on 2016-05-13

We are pleased to announce the first official release of Siesta with the new licensing terms.
Siesta-4.0 is in an advanced beta stage and should be the default choice for most users.

Please see the release notes below.

Release Notes for Siesta-4.0

This version includes the van der Waals functionals, the new
load-balancing code for real-space grid operations, a Wannier90
interface, a new Orbital-Minimization-Method solver, and other
improvements and bug fixes that have been part of the development
version for some time. Its feature set has been frozen for several
months and it has undergone enough testing to be considered a
near-production version.

Please see the TECHNICAL NOTES section below for some important issues
regarding backwards compatibility with 3.X versions and previous
development snapshots.

See the file REPORTING_BUGS for instructions to report bugs and
suggestions.

-*- NEW FEATURES

Please see the relevant section of the manual for more information.

* New SiestaXC library for exchange and correlation, implementing several
  van der Waals functionals and some newer GGA ones.

* New code to improve the load-balancing of the operations in the
  real-space grid when running in parallel.

* A new interface to the Wannier90 code for the generation of
  maximally localized wannier functions.

* New electronic-structure solver implementing the the Orbital-Minimization-Method

* New mixing options, including hamiltonian and charge-density mixing

* Charge-confinement and "filteret" basis-set generation options.

* Improved MPI version of the Siesta-as-subroutine code for executing
  independent calculations.

* New JobList utility to organize and run multiple jobs.

* Timer with call-tree awareness.

* Performance and usability enhancements in TranSiesta.

* Enhancements to the restart capabilities in molecular-dynamics runs.

* New options for wave-function output. New WFSX format.

* 'Fatbands' analysis.

* Enhancements to the COOP/COHP analyzer

* Hirshfeld and Voronoi charges. Bader analysis output

* Force-convergence diagnostics.

* New HSX file format for Hamiltonian/Overlap files

* Calculation of the vacuum level for non-bulk systems.

* Updates to other analysis tools in Util/

* Replacement of license-encumbered routines by new ones.

* Enhancements to the manual and build system.

In addition, a number of bugs have been fixed, and there have been
numerous cosmetic changes to the output and the code itself.

-*- TECHNICAL NOTES

Please take into account the following changes in behavior.

-- Changes with respect to the behavior of the of the Siesta 3.X versions

(These have been in effect for all the development snapshots
after the 3.0 official release)

*** The grid functions (charge densities, potentials, etc) were in
single precision by default in the 3.X versions, but are in double
precision by default for post-3.X versions. The 'phi' array that holds
the values of the basis orbitals on the real-space grid is kept in
single precision. Please take this into account if you compare the
results with those of siesta-3.X runs. See the manual in both versions
for more information.

-- Changes with respect to the latest development snapshot released on
the Siesta website (siesta-trunk-462):

*** Changes in the geometry used for the analysis of the electronic
structure, as well as in the handling of the density matrix (DM) and
hamiltonian (H). This will _slightly_ change the output of most
calculations and the detailed results of any post-processing. Keep
this in mind if you need to maintain coherency within a project.

Please see the file Docs/Changelog-from-trunk-462.txt for more information.

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