[Wien] DOS and XANES

[Rocquefelte]

Dear Chikashi,

Concerning your first question, you should check the parameters in
param.inc of lapw1.
These parameters are explained in the user guide p.87.
Particularly, a maximum value of energy eigenvalues is defined in this
file (NUME).
If you want to calculate more states than the number specified in
param.inc file by NUME, you will not be able to have it.

If NUME is too small, you simply have to increase this value using
siteconfig.

Concerning the second question, in2 file is very nicely explained in the
userguide p.93.

Read carefully this part of the book and I believe that you will better
understand how to use this file.

With my best Regards

Xavier



鈴木　知史 a e'crit :
> 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
> ***********************************
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>