[Wien] About optic calculation

swarup saha saha18swarup at gmail.com
Mon Dec 18 09:26:25 CET 2006


Dear wien2k user,
                          These are the input files for calculating optical
calculation
PrSb.inop


  326 1        number of k-points, first k-point
-5.0 5.0      Emin, Emax for matrix elements
1             number of choices (columns in *outmat)
1             Re xx
OFF           ON/OFF   writes MME to unit 4


Choices:
1......Re <x><x>
2......Re <y><y>
3......Re <z><z>
4......Re <x><y
5......Re <x><z>
6......Re <y><z>
7......Im <x><y>
8......Im <x><z>
9......Im <y><z>
but i can not understand which is the suitable value for Emax and Emin  in
the 2nd line of the inop files and from where i can get this because  i get
MATRIX ELEMENTS:      0.0     ...  NaN PERCENT in output files
PrSb.outputopup . i think some thing wrong in this file.
I can not figureout this problem problem.
       Please suggest.

Swarup
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