[Wien] About EELS calculate

[Peter Blaha]

http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf

or in $WIENROOT/example_struct_files/coo.struct

pf.guan at imr.tohoku.ac.jp schrieb:
> Dear Peter:
> 
> Thank for your help! but where can I find the NiO example?
> 
> By the way, how can I claculate the electron charge distribution in a unit cell as a functionod z?(how ro integrated over the xy-plane?)

Numerically by your own integration of charge densities in planes calculated by lapw5.
Beware of large numerical errors !

> 
> *****************************************************
> Pengfei GUAN
> International Frontier Center for Advanced Materials
> Institute for Materials Research
> Tohoku University
> 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
> Tel: +81-22-215-2139
> Fax: +81-22-215-2194
> Email: pf.guan at imr.tohoku.ac.jp
> ***************************************************** 
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-- 

                                       P.Blaha
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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/
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