These days I have done some reaserch about the Bader charge analysis in CASTEP files and the cuncrete plans as follow:
Firstly, the CASTEP setting: Functional,(GGA-PW91), Pseudopotentials, (Ultrasoft)
Secondly, make the cube files. Here two different approaches are use here,(den_fmt---cube and ...
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- Sat Oct 03, 2015 2:28 am
- Forum: Bader
- Topic: Bader for CASTEP
- Replies: 0
- Views: 35891