Hello Graeme,
apologies for my delayed response.
Please find the attached cube file as you suggested.
Thank you.
Dawn Geatches
[attachment=0]cube.tgz[/attachment]
Search found 2 matches
- Sun Apr 14, 2013 10:32 pm
- Forum: Bader
- Topic: Bader and CAstep
- Replies: 17
- Views: 49234
- Sat Feb 23, 2013 3:51 am
- Forum: Bader
- Topic: Bader and CAstep
- Replies: 17
- Views: 49234
Bader and CAstep
Hello everyone,
I am new to Bader analysis so might be doing something silly....
Using den2cube on a formatted density output from a Castep run, I used Bader on the .cube file and think the output is a bit strange.
I implemented the fix suggested regarding the number of ions and that's worked ok ...
I am new to Bader analysis so might be doing something silly....
Using den2cube on a formatted density output from a Castep run, I used Bader on the .cube file and think the output is a bit strange.
I implemented the fix suggested regarding the number of ions and that's worked ok ...