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)

