[Wien] Energy range problem in XSPEC

[Peter Blaha]

> 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.

After   x lapw1    did you rerun    x lapw2 -qtl ???

Have a look into the output files.
case.output1 :   does it contain eigenvalues at high energies ?
     output2:  (at the bottom) is there a high energy ?
     outputt : (tetra) does it complain about limiting the E-range due to
                lower Energy of highest band?
> 
> 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.

Using   -2.0 means, you cut-off some low lying states. (check output1
to see its effect). Don't do this.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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