Core charge

Bader charge density analysis

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graeme
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Re: Core charge

Post by graeme » Tue Jan 08, 2013 3:55 pm

To be safe, you should always include the core charges in your Bader calculations by summing the AECCAR0 and AECCAR2, and then integrating the CHGCAR (valence change) over the volumes calculated from the total charge. This is described here:
http://theory.cm.utexas.edu/vtsttools/bader/vasp.php

zwmiracle
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Joined: Sat Jan 05, 2013 7:11 am

Re: Core charge

Post by zwmiracle » Tue Jan 22, 2013 3:54 am

oh Many many thanks ! ^_^

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