We are happy to announce the release of Siesta 3.0-beta.
In addition to many smaller changes and additions (see the release
notes below), there are some more significant ones, as the inclusion of
TranSiesta functionality for ballistic electronic transport
calculations, as well as new density functionals, new analysis tools
and quite a general optimizer for basis sets or pseudos.
It has taken us longer than intended, and we apologize for it, but
with this release we inaugurate a new cycle in which releases will
come more frequently and flexibly.
At any time, there will be three branches:
- The "stable" branch.
Currently, the tip of this branch is siesta-2.0.2. We will keep
maintaining it with essential bug fixes.
- The "beta" branch.
Our new relase 3.0-beta inaugurates this branch. In the coming
months, we will benefit from your input in finding the bugs that are
bound to appear, which we will endeavour to fix as quickly as
reasonably possible. Please see the file Docs/REPORTING_BUGS.
- The "development" or "trunk" branch
Periodically we will make available snapshots of our development
version as it evolves. These snapshots will be useful for people who
want to try a new feature and are willing to tolerate some rough
edges. Notice that these snapshots may be highly unstable, and that
we may not be able to respond to bug reports by users (though we
certainly welcome them).
When the beta version becomes stable enough, there will be an upgrade
shift beta->stable, development->beta (though the upgraded development
version may not be the most recent one).
You can find the Siesta 3.0 beta release in the Siesta web site
(www.uam.es/siesta). You can access it as usual, in the downloads page
that you find immediately after logging in, using the username and
password obtained with your license.
Thanks for your patience and continuous support.
The Siesta team
September 30, 2009
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Release Notes for SIESTA-3.0-beta, Sep 30, 2009
(See the Manual for documentation of some of the new features. A
complete list of changes can also be found in the Docs/CHANGES file.)
MAJOR NEW FEATURES AND USER-INTERFACE CHANGES SINCE 2.0.2
------ Major additions ----------
* The TranSiesta functionality is now part of the SIESTA package
* Modularization of main program (BSC)
* New program to compute COOP/COHP/PDOS curves for chemical analysis
* New general-purpose optimizer in Util/Optimizer for bases,
pseudopotentials, etc.
* New optional filtering procedure to reduce the eggbox effect
* Reorganization of the Reference Manual.
------ New Utilities -----------
* New version of denchar in Util/Denchar
* New scripting framework with eggbox checker and other utilities.
* Other assorted utility programs and features
* Added a translator for pseudopotential files
* Integration of new STM-images code.
------ Building and execution framework ------------
* VPATH-aware compilation for multiple executables with same source tree
* XML tester (experimental)
* Update of CMLComp output. Partial integration of FoX XML library
* NetCDF I/O for DM, H, S, and Grid magnitudes.
* Scripting utilities:
- Python
- Matlab/Octave (for analysis)
------ New functionality -----------------
* Changes to support synthetic atoms (VCA)
* More flexible basis-generation options (see below)
* Charge-density restarts
* Automatic correction for fictitious dipole in asymmetric slabs
* Correct treatment of charged slabs
* Extended Ordejon-Mauri ordern functional to an odd number of electrons
* Implementation of the PBEsol functional
* Implementation of the Wu-Cohen functional
* Optimization enhancements (fire algorithm, step control).
* Generalized SCF convergence criteria.
* Remove residual (k,-k) pairs of k-points
* Update of atom to 3.2.8: xml, optimization hooks.
* Implemented a new molecular-mechanics framework, including Grimme-type vdw.
* Optional k-point sampling for PDOS calculations
* New block BandPoints accepts arbitrary k-points
* Printout of info on interatomic distances
* Optional stopping if self-consistency is not achieved.
* Update of A. Postnikov's utilities to V. 0.3
------ Changes in defaults ----------
* Changes in the conditions of Density Matrix reuse
* Make diagonalization the default solution method for all system sizes
* Change handling of default charge for basis generation
------ Changes in behavior ----------
* The wavefunction file (formerly .WFS) is now in a packed format,
and the extension has been changed to .WFSX. There are utilities
to convert back and forth in the Util/WFS directory.
------ Basis generation ---------
More flexible basis-generation options
* Option to use fractional rc's for multiple zeta
* New method for split-norm calculation
* Implementation of basis enthalpy calculation for optimization
* Allow lifting of even/odd restrictions in radial grid
* Optional reparametrization of pseudopotentials
* New ioncat program to extract information from .ion files
* Change handling of default charge for basis generation
------ Implementation and Optimization -----------
* Re-design of DM re-use code
* Fix of zmatrix code to deal with degenerate case
* Speed improvements in diagk and hsparse
* A still faster diagk when using eigenvector storage
------ Documentation -----------------------------
* Reorganization and expansion of the Reference Manual.
------ Known Remaining Issues --------------------
* Molecular-dynamics restarts do not always work well
SIGNIFICANT BUG FIXES OVER 2.0.2
(See Docs/CHANGES file for more details)
Fix evaluation of atomic radial functions near zero.
Fix bug in verlet restart in parallel (A. Aguado)
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