Siesta

2.0.2 Release

Tuesday, 23 December 2008

Siesta 2.0.2 release is now available in the Download section.
This is the second bug-fix package after the release of Siesta-2.0

SUMMARY OF CHANGES

* Fix for k-point update when kgrid_cutoff is used
* Initialize vol2 correctly in m_check_supercell.f
* Parallel bug fix and cleanup in writewave.F
* Fix units conversion in Util/Optical/optical
* Wrap several I/O operations for MPI. Other parallel fixes
* Fix tag in MPI send/receive in mulliken
* Origin shift was applied after possible coordinate scaling
* Fix index in write statement in iohs in parallel
* Fix dimension of dpr in pdosg.
* Better MPI communication in writewave. Denchar warning
* Changes to the Order-N section by Pablo Ordejon
* Fixed bug affecting MP occupation smearing
* PHONON-interface steps treated correctly
* Increase maximum sizes in Vibra package
* Fix bug in pdos xml output
* Update of NetCDF interface
* Fixed non-collinear spin calculation in parallel

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