Re: [Wien] Regarding extension in XAS energy window

2016-05-24 Thread sikander Azam
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 > poss

Re: [Wien] Regarding extension in XAS energy window

2016-05-24 Thread Eamon McDermott
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.

[Wien] Regarding extension in XAS energy window

2016-05-24 Thread sikander Azam
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