I read a paper recently - Here. I found the concept of Electride materials very interesting and wanted to mess around with them myself. I tried to replicate the partial electron density plots shown in the paper (Bottom right of picture):

From the Abstract page

I followed their methods as exactly as I could on Ca2N (It seems to be better researched than Na2Cl as I've seen it in many other papers on the topic, but I didn't want to put their data out that's not public), but I'm not sure how they created that graph/visualization. I did a geometry opt, then SC, found the band structure which matched theirs almost exactly, then did a band-decomposed run (I tried around the fermi level they said the electron resided in, I tried individual bands, etc) and VESTA doesn't pull up anything near what they have when I graph the PARCHG's.

Is there another step to visualize it the same way they have that I am missing, or is it likely to be something else I'm doing wrong?

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    $\begingroup$ I'd send an e-mail to the authors. They should be able to help you with their methods if it's not clear from the paper. $\endgroup$ Commented Jul 26, 2016 at 17:20


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