Bader edges less sharp?

Bader charge density analysis

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arwa68
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Joined: Tue Dec 16, 2014 1:15 pm

Bader edges less sharp?

Post by arwa68 »

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
graeme
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Re: Bader edges less sharp?

Post by graeme »

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.
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