[Wien] electron density map vs electron difference

[Rocquefelte]

If you simply want to plot the valence electronic density, you simply 
have to:

1/ change Emin in the case.in2 file --> x lapw2
2/ select your plane with Xcrysden ...
3/ edit the file case.in5 (it should be RHO) --> x lapw5

In the other side, when you want to plot electron density differences 
(TOTAL - ATOMIC densities), you must:
1/ first calculate the atomic densities - For such purpose you have to 
edit the file case.inst - put P instead of N, in such a way you will 
generate the atomic densities in the file case.sigma --> x lstart
2/ x lapw2 - edit case.in5 (change RHO by DIFF) ---> x lapw5 (it will 
give you the difference between the crystalline density and the 
superposition of the atomic densities - such figure gives you the 
electronic density generated by the bonding between the atoms ...).

Regards

Xavier


On 02/26/2012 10:09 AM, Zhou Bing wrote:
>
> 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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