UT theoretical chemistry code forum

Dear Mr/Ms,

I would like to ask if it posssible to make Bader edges less sharp? I am doing charge desnity calculation and to get the charge in interstial region I need to use Bader volumes. However, when I do the substraction an artifical error appear which is related to Bader volume edges. To solve this issue it would be useful if I can make the edges less dense or less sharp.

Best,
Arwa

Yes, there is a very nice method developed by Yu and Trinkle for assigning cells on the volume edges fractionally between Bader volumes. A student is coding it up right now, and will post when it is done.