exciting Beryllium


Directory list:

VersionDescription
build01 exciting Beryllium build01

Level of support

Tier 2 NSC has only limited experience with this software, but we will try to help as much as possible. We have ran some tests, for example, if the program comes with a test suite, but they may be far from exhaustive. We will try to install and test new versions, as soon as we can.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

This is the Beryllium version of the exciting code downloaded from the Exciting home page.

New in this version:

  • New species files describing the atoms are available: Old species files are now obsolete
  • A new radial solver is used for the solution of the Schr√∂dinger/Dirac equation
  • The structure optimization has been drastically improved. The element structureoptimization is now obsolete and has been replaced by relax. More efficient algorithms are now available for performing the optimization. More details can be found in Simple examples of structure optimization
  • The main output file INFO.OUT has a new and clearer format style. In addition, the amount of information given as output can be now controlled by setting the attribute outputlevel of the groundstate and relax elements.
  • The attribute molecule of the element structure has been made obsolete. For molecule calculations see How to run calculations for simple molecules
  • New interpolation scheme for phonon dispersion and density of state has been introduced
  • Previous tutorials have been updated and new tutorials describing new functionalities have been added
  • All tutorials scripts are now included in the exciting distribution