[Wien] electron density map vs electron difference

[Zhou Bing]

Dear all,

I need you clarify some definitions/concepts about electron difference density for me:

What I am trying to do is to plot the valence density (EFG source) for my crystals, I changed EMIN of -12 in TiC.in2 file to -1 in a hope to remove 3s and 3p states, then I changed and NOT changed RHO to DIFF in the file of TiC.in5c, the maps are so different from each other.

Thus, one of my question is: whick files I am supposed to edit for the valence electron density map? EMIN or DIFF or both?

 

I also tried to change P/N in both TiC.inst and TiC.inst_sigma, however, it seems such changes did not modify the resulted electron density map at all.

 

So, please clarify these things for me, I am very confused by these concepts now.

Thank you in advance!

Bing



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