Release Notes for SIESTA-2.0, Feb 2006

(See the Manual for documentation 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 1.3

* Domain-decomposition in O(N) parallel calculations.

* Spin polarization for O(N)

* Divide and conquer diagonalization now the default.

* New Broyden geometry relaxation option.

* Other improvements to the efficiency of diagonalization
 (e.g. compute just needed eigenvectors) and memory use in general.

* CML output (Chemical Markup Language, based on XML (see
  http://cml.sourceforge.net). It allows to standarise input/output to
  communicate with other codes and utilities (see e.g. the style
  sheets for html output rendering, both in the package and at
  http://www.eminerals.org).

* Siesta can run as a force-evaluator subroutine by running
 concurrently with a calling program, from which it receives atomic
 positions and to which it delivers forces. It is done through pipes
 (only available for Unix)

* Optical properties reintroduced and parallelised

* New GGA options (RPBE, revPBE in addition to BLYP, PBE, PW91)

* Configure-style building

* Experimental Broyden mixing scheme for SCF acceleration.

* Zmatrix input and optimization

* User-selectable precision of grid arrays.

* Constant-volume variable-cell calculations.

* New Tests and examples.

* Many bug fixes and code clean-up.


SIGNIFICANT BUG FIXES

(See Docs/CHANGES file for more details)

* Seamless restart of molecular dynamics simulations

