[Wien] Electron Density2

Mojtaba Zareii smojtaba.zareii at gmail.com
Tue Nov 18 05:45:57 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!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081118/56907d6e/attachment.html


More information about the Wien mailing list