<div dir="ltr">Dear Prof Blaha,<br><br>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"?.<br>
<br>Best regards.. <br><br>O A Yassin <br><br><div class="gmail_quote">2010/12/1 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear WIEN2k users,<br>
<br>
BSE calculations, both for valence excitonic effects or for ELNES/XANES are quite demanding<br>
calculations. They require a large cluster with a fast mpi-interconnect (Infiniband).<br>
<br>
Furthermore, at present the code is not documented and not easy to use, because it requires<br>
the understanding of several details, both from the physics point of view as well as from the<br>
computational knowledge.<br>
<br>
For all those reasons, we do not intend to release the BSE code to everybody in the near future.<br>
<br>
However, if you have a good and physical sound problem, we may be interested in a collaboration<br>
and you can contact us directly (either <a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a> or <a href="mailto:rolask@theochem.tuwien.ac.at">rolask@theochem.tuwien.ac.at</a>)<br>
for further details.<br>
<br>
Best regards<br>
Peter Blaha<br>
Am 29.11.2010 10:33, schrieb ZhenChen:<br>
<div><div></div><div class="h5">> Dear Prof. Peter Blaha and all users,<br>
> 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<br>
> 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?<br>
> Thank you in advance!<br>
> Best regards!<br>
> Zhen Chen<br>
> 蛎寳<br>
> ------------------------------<br>
> Beijing Laboratory of Electron Microscopy<br>
> Institute of Physics<br>
> Chinese Academy of Sciences<br>
> P. O. Box 603<br>
> Beijing 100190, China<br>
> Tel: 86-10-82648001<br>
> <a href="mailto:zchen@blem.ac.cn">zchen@blem.ac.cn</a><br>
><br>
><br>
><br>
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<br>
--<br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
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</blockquote></div><br><br clear="all"><br>-- <br>Prof Dr Osama Ali Yassin<br>Professor of Solid State Physics and ICTP regular associate<br>Department of Physics, Faculty of Science<br>Taibah University<br>Almadeenah Almonawarh<br>
K. of Saudi Arabia<br>
</div>