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by mucui
Sat Oct 03, 2015 2:28 am
Forum: Bader
Topic: Bader for CASTEP
Replies: 0
Views: 21860

Bader for CASTEP

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 check...