Dear Eamon Thanks sir for your reply. Regards Sikander On Tue, May 24, 2016 at 2:17 AM, Eamon McDermott < eamon.mcderm...@tuwien.ac.at> wrote:
> To increase the XSPEC energy window this far above E_F, you must first > include additional conduction band states, first by increasing EMAX, and > possibly NBAND on the last line of case.in1, then re-run 'x lapw1' and 'x > lapw2 -qtl' to regenerating your QTL files. By default, EMAX should be 1.5 > Ry (i.e. 20.4 eV, as you have discovered). > > After this you can increase the energy window as you mention in your XSPEC > workflow. The complete workflow is laid out in w2web (Tasks -> XSPEC) > > Depending on your site configuration and the complexity of your structure, > you may also need to increase your NUME parameter in order to get up to > 50 eV. See > https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01264.html > for > more info. > > Regards, > Eamon > > On Tue, 24 May 2016 at 09:45 sikander Azam <sikander.physi...@gmail.com> > wrote: > >> Dear Petr Blaha/All >> I am familiar with the XAS calculation and can plot only up to 20 eV. Now >> please someone guide me that how to increase the energy window up to 50 eV. >> Though I do the following changes in >> case.inxs the energy up to 50 eV, >> Broadening 0.5 >> Then >> x initxspec >> x tetra >> x tspec >> x lorentz >> But with this procedure still i have the energy window up to 20 eV. >> Note: I also include the core hole effect in my calculation. >> Thanks in advance. >> Regards >> Azam >> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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