Dear Siesta users, We have added some features to the Inelastica codes which we use to postprocess SIESTA calculations. * Phonon band structure while forcing point group symmetries and translational invariance. * Band structure (with minimal user input, high symmetry directions automagically choosen). * Calculate .bxsf file to plot Fermi-surface using xcysden.
For examples, see bottom of the tutorials wiki-page: https://sourceforge.net/apps/mediawiki/inelastica/index.php?title=Tutorial However, before we release a new version of Inelastica we'd like to get help to: * Test to make sure the code is reasonably accurate, especially phonon bands for non-trivial crystals. * Decide which high-symmetry directions to automagically calculate, especially for less used lattice types. * Better documentation * Perhaps more symmetries than point-groups. * The ability to use the new SIESTA .HS files (so that users that do not use TranSIESTA can use some features). Let us know if you'd like to help with any of the above. The code is available on SVN (for the new features): http://sourceforge.net/projects/inelastica/ The wiki is located here: https://sourceforge.net/apps/mediawiki/inelastica/ Best wishes, Magnus Paulsson ([email protected]) Thomas Frederiksen ([email protected]) ----------------------------------------------- Magnus Paulsson Assistant Professor School of Computer Science, Physics and Mathematics Linnaeus University Phone: +46-480-446308 Mobile: +46-70-6942987
