Which charge file is required for Bader charge analysis? Is it CHGCAR or CHGCAR -ref CHGCAR_SUM ?
What will be the next step after generating ACF.dat,AVF.dat,BCF.dat files?
Please respnse as early as possible
Shyamal Konar
Bader analysis
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skonar
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Bader analysis
Last edited by skonar on Wed Dec 02, 2009 1:18 pm, edited 1 time in total.
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panda
Bader analysis
read the stickey
Last edited by panda on Mon Dec 07, 2009 6:39 pm, edited 1 time in total.