[Wien] About EELS calculate

[Peter Blaha]

FeO is a "highly correlated" (antiferromagnetic) oxide.
You need to treat it spin-polarized with LDA+U (or hybrid DFT).
(Check the NiO example)

pf.guan at imr.tohoku.ac.jp schrieb:
> Dear All-user:
> 
> I have some question about EELS calculation:
> 1, how can I set the energy of the edge onset? from experiment?
> 2, how to set the parameter in case.inb?
> 
> I do some test use FeO system like this:
> 1), run SCF
> 2), edit in1 to set EMAX
> 3), x lapw1, x lapw2 -qtl
> 4), edit innes, but I didn't know how to set the parameter, can give me some adviceS?
> 5), x telness2
> 6), edit inb, I also didn't know how to set it?
> 7), x broadening
> 
> can get me some reference about set this parameters? If I want the high energy EELS, how can I do?
> Thank you very much!
> 
> *****************************************************
> 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
> ***************************************************** 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------