Simple charge integration within sphere around atom

Bader charge density analysis

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lokuz
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Joined: Wed Feb 10, 2010 3:57 am

Simple charge integration within sphere around atom

Post by lokuz »

Is it possible to integrate the charge density with the Bader tool within a given sphere around an atom? Or is there a different tool for this?

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Lothar
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graeme
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Re: Simple charge integration within sphere around atom

Post by graeme »

You can specify RWIGS in vasp to do this.
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