Dear WIEN2k users, BSE calculations, both for valence excitonic effects or for ELNES/XANES are quite demanding calculations. They require a large cluster with a fast mpi-interconnect (Infiniband).
Furthermore, at present the code is not documented and not easy to use, because it requires the understanding of several details, both from the physics point of view as well as from the computational knowledge. For all those reasons, we do not intend to release the BSE code to everybody in the near future. However, if you have a good and physical sound problem, we may be interested in a collaboration and you can contact us directly (either pblaha at theochem.tuwien.ac.at or rolask at theochem.tuwien.ac.at) for further details. Best regards Peter Blaha Am 29.11.2010 10:33, schrieb ZhenChen: > Dear Prof. Peter Blaha and all users, > I have read the papers about using BSE to simulate ELNES augmented in Wien2k > (Phys. Rev. B 79, 041102R (2009), J. Phys.: Condens. Matter 21, 104205 > (2009). ). And I am eager to > know if it will be released in the next Wien2k version, or do you have any > plan or time schedule to release the BSE modular? > Thank you in advance! > Best regards! > Zhen Chen > ?? > ------------------------------ > Beijing Laboratory of Electron Microscopy > Institute of Physics > Chinese Academy of Sciences > P. O. Box 603 > Beijing 100190, China > Tel: 86-10-82648001 > ????????zchen at blem.ac.cn > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
