[Wien] DOS and XANES and cahge density

[=?ISO-2022-JP?B?GyRCTmtMWiEhQ047SxsoQg==?=]

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.
I corrected the parameters NUME=3000 in param.inc of lapw1.
Do I have to copile Wine2k again?

I would like analyze this XAS by using
the charge density in the unoccupied range within
the specific energy window (for example, 2 to 4.5 eV).
Such charge deisities were calculated by wien97.
(for example, D. A. Pankhurst et al., Phys. Rev. B63 (2001) 205117.)
I performed

x lapw2 -all XX YY   (where XX YY specifies the E-range)

However, if YY is larger that certain value,
(2.0 Ry for AmO2, 1.9 Ry for CaF2)
the error message is made as

L2main - QTL-B Error
0.965u 0.101s 0:01.50 70.6%	0+0k 0+0io 22pf+0w

I have to calculate the charge density in the unoccupied range
within the specific energy window up 70 eV (5-6 Ry).
What should I do?

***********************************
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
***********************************