[Wien] DOS and XANES

=?ISO-2022-JP?B?GyRCTmtMWiEhQ047SxsoQg==?= suzuki.chikashi at jaea.go.jp
Fri Oct 10 07:17:51 CEST 2008


Dear Wien2k users

My name is Chikashi Suzuki, from Japan Atomic Energy Agency.
I am running wien version WIEN2k 07.3.
I calculate Am LIII Xay absoprtion spectra (XAS) of AmO2.
I would like analyze this XAS considering the core-hole
using the supercell (Am32O64).

In order to analyze this XAS, I have to plot density of states
(DOS) and XAS form Fermi level up to 70 eV.
Howerver, usig the supercells of AmO2 (Am32O64) and CaF2 (Ca32O64),
DOS and XAS can be plotted only up to 20-25 eV,
though nband and emax in case.in1 are extended.

Am32O64 nband:2000, emax:7.0 (Ry)
Ca32O64 nband:1500, emax:7.0 (Ry)

How should I do in order to plot DOS and XAS up to 70 eV?
Or, cannot DOS and XAS be plotted up to 70 eV using WIEN2k 07.3?
Or. can those be plotted up to 70 eV using WIEN2 of the latest version?

In additon, in order to depict the charge density
in the unoccupied range within the specific energy window
(for example, 2 to 4.5 eV),
case.in2 must be editted using WIEN2k 07.3
in addtion to run
x lapw2 -all XX YY   (where XX YY specifies the E-range)
However, I don't know what is described in case.in2.
Would you mind explainig what is described in case.in2 in detail,
or sending the example for case in2 ?

***********************************
Dr. Chikashi Suzuki
Research Group for Nuclear Materials Modeling
Nuclear Science and Engineering Directorate
Japan Atomic Energy Agency
Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan
Tel: +81-29-282-6373
Fax: +81-29-282-6122
Email: suzuki.chikashi at jaea.go.jp
E-mail:suzuki.chikashi at jaea.go.jp
***********************************


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