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by jajwb
Sat Feb 13, 2021 11:01 pm
Forum: Bader
Topic: CASTEP Core Charge + Grid Convergence
Replies: 0
Views: 5673

CASTEP Core Charge + Grid Convergence

Dear all, I'm using CASTEP to get the charge density in .den_fmt format, and then using the den2vasp tool to produce a CHGCAR file that I then give to bader. I'm using ultrasoft pseudopotentials in CASTEP. This whole process seems to work well, at least in the sense that no errors are produced and t...