[Wien] Electron Density

Mojtaba Zareii smojtaba.zareii at gmail.com
Mon Nov 17 15:43:07 CET 2008


Hi dear wien2K users
I am going to plot "Electron Density" for my compound Gd2PdSi3; but i don't
know how to select a proper value for "Emin" in Xlapw2 stage (wien2K 2008).
it is suggested(Wien usersguide)that in order to eliminate *Ti3s* and*
3p*semicore states for TiC sample,
*Emin* be equal to 1; while energy of these states(Within "Tic.outputst"
file) is -4 , -2 Ry respectively.
therefore what is Emin  and how must be chosen?
How can one determine it by using "case.scf 1,2"files?

Thanks a lot in advance!
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