Dear Prof Blaha, When using BSE for optical properties; is it also demanding and requires large clusters?. How can you adapt a BSE code into Wien2k.. i.e linking the an obtained "scf ground state calculations" to "BSE calculations"?.
Best regards.. O A Yassin 2010/12/1 Peter Blaha <pblaha at theochem.tuwien.ac.at> > 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/ > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Prof Dr Osama Ali Yassin Professor of Solid State Physics and ICTP regular associate Department of Physics, Faculty of Science Taibah University Almadeenah Almonawarh K. of Saudi Arabia -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110420/e55301b1/attachment.htm>