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Re: Core charge

Posted: Tue Jan 08, 2013 3:55 pm
by graeme
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

Re: Core charge

Posted: Tue Jan 22, 2013 3:54 am
by zwmiracle
oh Many many thanks ! ^_^