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4.1-b4 release from the 4.1 series released

Release information
Release notes:

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.

The list of changes over 4.1-b3 follows.

* Default changes:
    MeshCutoff has been increased to 300 Ry (from 100)
    MaxSCFIterations has been increased to 1000 (from 50)
    SCFMustConverge is now default true (from false)

* Added developer ...

Changelog:

The changelog is present in the tar-ball and comes in two variants. Each changelog is with respect to the 4.0 version.

Files:
- CHANGES, a subset of all commits and their commit logs
- CHANGES_DETAILED, a complete detailed list of commits logs

File Description Downloads
download icon siesta-4.1-b4.tar.gz (md5, sig) Code, documentation and examples 22,174
last downloaded 24 hours ago
download icon siesta.pdf (md5, sig) Manual for Siesta 10,324
last downloaded 3 days ago
download icon tbtrans.pdf (md5, sig) Manual for tbtrans 2,656
last downloaded 3 days ago
download icon checksums.txt (md5) Checksums for the uploaded files 1,003
last downloaded 24 hours ago
Total downloads: 36,157

4.1-b3 release from the 4.1 series released

Release information
Release notes:

Release Notes for Siesta-4.1-b3 (July 2017)

This version is the third beta release of the 4.1 series.
If you are testing the 4.1-beta releases you are highly
encouraged to update to this version.
It fixes and extends a number of issues from the 4.1-b2 release:

* Fixed <>.nc file for non-collinear and spin-orbit coupling

* Added user-control of phases to the dH matrix elements in tbtrans

* Added installation scripts for hdf5+NetCDF and flook

* Added tests for the Lua interface

* Fixed orbital current calculation (lp:1672084)

* Now transiesta/tbtrans stops if the transfer matrix is zero,
  i.e. if the electrodes are molecules.

* Lots of updates to the Lua interface, more variables and more control
  - Added all energies
  - Enabled changing mixers and mixing weights etc.

* Fixed ...

Changelog:

The changelog is present in the tar-ball and comes in two variants. Each changelog is with respect to the 4.0 version.

Files:
- CHANGES, a subset of all commits and their commit logs
- CHANGES_DETAILED, a complete detailed list of commits logs

File Description Downloads
download icon siesta-4.1-b3.tar.gz (md5, sig) Code, documentation, and examples 13,022
last downloaded 24 hours ago
download icon siesta.pdf (md5, sig) Manual for Siesta 14,537
last downloaded 2 days ago
download icon tbtrans.pdf (md5, sig) Manual for tbtrans 3,114
last downloaded 3 weeks ago
Total downloads: 30,673

4.1-b2 release from the 4.1 series released

Release information
Release notes:

Please see the Manual for full details

*** Backward-compatibility issues:

    * The mixing routines have completely changed, hence the same
    convergence path cannot be expected. This, unfortunately, makes
    comparison difficult with prior versions. However, the final
    converged system should be transferable.

    * SIESTA now defaults to mixing the Hamiltonian instead of the
    density matrix. To revert to density-matrix mixing, use
    "SCF.Mix DM". The option to mix after the initial scf step is now
    'on' by default.

    * SIESTA now defaults to monitoring convergence for both the
    density matrix AND the Hamiltonian. To revert to only density
    matrix convergence, use: "SCF.H.Converge false"

    * A major number of fdf-flags concerning mixing
    parameters have c...

Changelog:

The changelog is present in the tar-ball and comes in two variants. Each changelog is with respect to the 4.0 version.

Files:
- CHANGES, a subset of all commits and their commit logs
- CHANGES_DETAILED, a complete detailed list of commits logs

File Description Downloads
download icon siesta-4.1-b2.tar.gz (md5, sig) Code, documentation, and examples 6,018
last downloaded 3 weeks ago
download icon siesta.pdf (md5, sig) Manual for Siesta 7,692
last downloaded 3 days ago
download icon tbtrans.pdf (md5, sig) Manual for tbtrans 6,175
last downloaded 3 weeks ago
Total downloads: 19,885

4.1-b1 (MaX-R1) release from the 4.1 series released

Release information
Release notes:

Please see the Manual for full details

*** Backward-compatibility issues:

    * The mixing routines have completely changed, hence the same
    convergence path cannot be expected. This, unfortunately, makes
    comparison difficult with prior versions. However, the final
    converged system should be transferable.

    * SIESTA now defaults to mixing the Hamiltonian instead of the
    density matrix. To revert to density-matrix mixing, use
    "SCF.Mix DM". The option to mix after the initial scf step is now
    'on' by default.

    * SIESTA now defaults to monitoring convergence for both the
    density matrix AND the Hamiltonian. To revert to only density
    matrix convergence, use: "SCF.Converge.H false"

    * A major number of fdf-flags concerning mixing
    parameters have c...

Changelog:

The changelog is present in the tar-ball and comes in two variants. Each changelog is with respect to the 4.0 version.

Files:
- CHANGES, a subset of all commits and their commit logs
- CHANGES_DETAILED, a complete detailed list of commits logs

File Description Downloads
download icon siesta-4.1-b1.tar.gz (md5, sig) Code, documentation, and examples 2,663
last downloaded 12 days ago
download icon siesta.pdf (md5, sig) Manual for Siesta 2,282
last downloaded 3 weeks ago
download icon tbtrans.pdf (md5, sig) Manual for tbtrans 765
last downloaded 3 weeks ago
Total downloads: 5,710

4.0.2 release from the 4.0 series released

Release information
Release notes:

The 4.0.2 version is a bug-fix release for the 4.0 release series.

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).

Below we list the itemized changes in this release.

* Enabled ion.nc files for ghost atoms (#1738425)

* Enabled ghost atoms to read ion.nc files (#1736455)

* Forced libfdf to "die" when too long input strings are passed (#1728281)

* Monkhorst-Pack grids not properly shifted to [0;1[ when user specified large displacement...

Changelog:

The changelog is present in the tar-ball and comes in two variants. Each changelog is with respect to the 4.0.1 version.

Files:
- CHANGES, a subset of all commits and their commit logs
- CHANGES_DETAILED, a complete detailed list of commits logs

File Description Downloads
download icon siesta-4.0.2.tar.gz (md5, sig) Code, documentation, and examples 12,755
last downloaded 5 days ago
download icon siesta.pdf (md5, sig) Manual for Siesta 1,327
last downloaded 3 days ago
download icon checksums.txt (md5, sig) Checksums for uploaded files 136
last downloaded 4 days ago
Total downloads: 14,218

4.0.1 release from the 4.0 series released

Release information
Release notes:

Release Notes for Siesta-4.0.1 (July 2017)

This version corrects some issues found in the 4.0 release:

* Better standard compliance in code structure

* Fix bug related to SlabDipoleCorrection which couldn't be turned off (lp:1630827)

* Fix non-collinear bandstructure calculations (lp:1636100)

* Fix for 'nodes' basis generation option (lp:1625725)

* Fixes VCA mixing of pseudos (lp:1633039)

* Fixes integer energy specifications in ProjectedDensityOfStates block (lp:1657584)

* Added print-outs when GridCellSampling is used

* TBtrans_rep changed the written DOS units to 1/eV (they were in 1/Ry)

* Fix for Bader charge analysis (lp:1656273)

* Fix memory problem when memory usage close to limit (lp:1665294)

* Forced Diag.ParallelOverK to false if non-collinear spin configuration (l...

Changelog:

The changelog is present in the tar-ball and comes in two variants. Each changelog is with respect to the 4.0 version.

Files:
- CHANGES, a subset of all commits and their commit logs
- CHANGES_DETAILED, a complete detailed list of commits logs

File Description Downloads
download icon siesta-4.0.1.tar.gz (md5, sig) Code, documentation, and examples 7,814
last downloaded 24 hours ago
download icon siesta.pdf (md5, sig) Manual for Siesta 1,214
last downloaded 6 days ago
Total downloads: 9,028

4.0 release from the 4.0 series released

Release information
Release notes:

Release Notes for Siesta-4.0 (June 2016)

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 BACKWARD COMPATIBILITY ISSUES and the TECHNICAL NOTES
sections 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...

Changelog:

(Changes from siesta-4.0b2):

* Do not attempt pseudopotential reparametrization in the
    case of Bessel floating orbitals

* Now the dipole correction is enabled by default when using
    an electric field and a slab calculation.

File Description Downloads
download icon siesta.pdf (md5, sig) Manual for SIESTA 9,349
last downloaded 5 weeks ago
download icon siesta-4.0.tgz (md5) Code, documentation, and examples 10,140
last downloaded 4 weeks ago
Total downloads: 19,489

4.0-b2 release from the 4.0 series released

Release information
Release notes:

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, implement...

File Description Downloads
download icon siesta-4.0-b2.tgz (md5, sig) Code, documentation, and examples 1,403
last downloaded 37 weeks ago
Total downloads: 1,403

4.0-b1 release from the 4.0 series released

Release information
Release notes:

Interim release of beta version for 4.0.

File Description Downloads
download icon siesta-4.0-b1.tgz (md5, sig) Code, documentation, and examples 373
last downloaded 3 weeks ago
Total downloads: 373

max-r3 release from the max-releases series released

Release information
Release notes:

Third MaX release of Siesta

File Description Downloads
download icon siesta-MaX-R3.tgz (md5, sig) Code for third MaX release 476
last downloaded 4 weeks ago
Total downloads: 476

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