[Wien] electron density map vs electron difference

[Zhou Bing]

Xavier,

Your message is very useful, many thanks!

Best wishes,

Bing


 

Re: [Wien] electron density map vs electron difference

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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