Release Notes for SIESTA-1.3, July 23, 2003

(See the Manual for documentation of the new features. A complete list
of changes can also be found in the Docs/CHANGES file.)

The main difference between 1.3 and 1.1 is that many bugs and
defficiencies were corrected from 1.1, which had been substantially
rewritten and thus showed problems in different places. Some
new functionalities have been added (see below).

Possibly the most important change for the 1.3 is the change in
policy for use: it is open for the academic community with virtually
no more conditions than avoiding redistribution and proper citing.
See the LICENCE AGREEMENT for details.

Consequently, users should not expect support from the
Siesta team (unless, of course, there is collaboration). The Siesta team
encourages users to subscribe to the siesta mailing list (details
in www.uam.es/siesta) and share problems, solutions, questions and
answers through that channel with the Siesta users community.


NEW FEATURES AND USER-INTERFACE CHANGES

* BLYP functional

* Methfessel-Paxton smearing function

* Non-collinear spin within GGA

* Possibility of calculating spin spiral states

* Possibility of tracking bad scf convergence by writing Mulliken
populations at every SCF step.

* Simplest single excitation (electron from HOMO into LUMO)

* Correction of the Eggbox by introducing a compensating potential

* New utilities in the Util/ directory: Denchar writes directly
density and/or wave-functions into cube format (for graphical packages
as Molekel). The program grid2cube transforms any function in RHO-like
grid form to cube format. pltstm does a simple STM simulation. Macroave
gets macroscopic averages for surfaces/interfaces (quantities vs z integrated
in xy and averaged over z) 

* The separate program gen-basis allows the basis generation
as a prior step to Siesta. Documented in Tutorials

* The atom program has been better documented and a tutorial has been added

* Support for compilation in some special platforms 
(UK's HPCX (IBM Regatta), etc.)

* Improvements in performance (in direct spin-polarised calculations,
partial densities of states, diagonalisation with divide and conquer...)

* Several bugs were found and fixed, in addition to the ones reported
and fixed for the 1.1f1 


REPORTING BUGS

Any problems should be reported back to us through the Siesta
mailing list. See details in the Siesta manual.
Please tell us also about any problems, including those regarding:

* Installation
* Documentation
* Memory use
* Speed
* Auxiliary programs

We encourage you to follow the bug reporting guidelines in the SIESTA
manual.
