$Id: release.notes_0.9,v 1.2 1999/01/31 12:13:01 emilio Exp $

Release Notes for SIESTA-0.9, May 6, 1998

This is a list of the major new features and fixes added to the program since
the last main release. All the changes are documented in the SIESTA
manual (Docs/siesta.tex). A complete list of changes can also
be found in the Docs/CHANGES file.

Major new features

* Automatic basis generation: specify only size, type and energy shift
* Optimized memory for O(N) calculations.
* Optimized diagonalization.
* Reorganized Examples subdirectory.
* Implementation of constraints for dynamics and relaxations.
* Possibility of applying an electric field.
* Starting spin polarization can be specified in the input file.
* Pulay mixing routines for improved SCF convergence
* More flexible input/output: fractional coordinates, lat. parameters, etc.
* Output files to interface with XMol and CERIUS
* Plotting support. Real-space 3D plotting.
* Off-site orbitals
* Improved manual, with a quick start section and longer introduction
* Support of different architectures (IBM, DEC, HP, Linux, CRAY, SGI) 
  with simple handling
* Shell-script system for automatic recompilation and dimensions definition
* K-sampling, bands, and supercell
* Dipole moment
* Automatic cell for molecules
* Mulliken populations

Major Bug fixes

* Time step scaling in the dynamics routines.
* Spin polarization bug.
* Bugs in stress calculation: Added terms on r-derivative, GGA, and pcec
* Infinite loop on some platforms at the first dhscf calling, fixed.
