[quote="graeme"] you need to make sure that the Bader volumes in the BCF.dat file are cleanly associated with nearest atoms. (Bader volume) data.[/quote]
Thanks, Dr.Graeme, but How can I check whether "the BCF.dat file are cleanly associated with nearest atoms." ?
Search found 2 matches
- Wed Jun 27, 2012 3:40 am
- Forum: Bader
- Topic: ACF.dat vs BCF.dat??What's the differences??
- Replies: 4
- Views: 34443
- Wed Jun 27, 2012 12:05 am
- Forum: Bader
- Topic: ACF.dat vs BCF.dat??What's the differences??
- Replies: 4
- Views: 34443
ACF.dat vs BCF.dat??What's the differences??
Dear all,
I am a beginner of Bader analysis and I have read the instructions at "http://theory.cm.utexas.edu/bader/vasp.php", but I still puzzled by the differences between 'ACF.dat' vs 'BCF.dat' and 'Atomic volume' vs 'Bader volume' ?
Take TiO2 for example,according to a oversimplified ionic ...
I am a beginner of Bader analysis and I have read the instructions at "http://theory.cm.utexas.edu/bader/vasp.php", but I still puzzled by the differences between 'ACF.dat' vs 'BCF.dat' and 'Atomic volume' vs 'Bader volume' ?
Take TiO2 for example,according to a oversimplified ionic ...