Hi,
I'm having problems with bader. I'm using Castep 5.5 for my calculations.
I tried to convert the *.den_fmt file to a cube file using den2cube but I'm getting strange results which make no sense. (the script isn't working properly anyway, it only reads two atoms where there should be 12)
I tried ...
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- Tue Sep 20, 2011 4:10 pm
- Forum: Bader
- Topic: bader with castep
- Replies: 4
- Views: 21963