Hi,
I am trying to perform an analysis, using CASTEP, and of course I am running into the issue of not getting the right amount of electrons in my system. This is clearly because I am not getting the core charge density as part of the density output from CASTEP. What option in CASTEP am I missing ...
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- Thu Jul 16, 2015 8:12 am
- Forum: Bader
- Topic: Bader and CAstep
- Replies: 17
- Views: 49231