[Wien] Energy range problem in XSPEC

[SWG]

Dear Wien users,

 

Firstly, thank you Stefaan for your advice on how to fix segmentation
faults. My WIEN2k_05 is now working smoothly.

 

I am attempting to simulate Cu L-edge absorption spectra of Cu2S. All was
going well with the initialize calculation and SCF until the XSPEC section.

 

Following the advise in the manual, I increased EMAX in case.in1 up to 4.0
Ry and rerun x lapw1. Then I edited case.inxs to calculate LIII-spectrum in
the energy range between -2 and 15 eV. However, when I plotted the spectrum,
the energy is only between -2 to ~ 2.5 eV! I do not understand why this is
so when it had plotted an energy range between -2 to 15 eV when I attempted
TiC as an example.

 

It looked like somehow the energy range created by lapw2 calculation is
limited to just ~2.5 eV! Where do I go wrong? How do I go about increasing
the energy range to higher energies?

 

On another attempt, I tried to change the emin/emax windows in case.in1
(K-VECTORS FROM UNIT) from "4  -7.0  4.0" to "4  -2.0  4.0". This
inadvertently decreases the max energy from ~2.5 to 1.0 eV.

 

Can anybody help shed a light on this problem and advice me on what to do?
Thank you in advance.

 

 

Regards,

 

Siew Wei GOH

School of Chemistry

University of New South Wales

Sydney NSW 2052, Australia

Tel: +61 (2) 9385 5519

 

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