Search found 1 match

by jajwb
Sat Feb 13, 2021 11:01 pm
Forum: Bader
Topic: CASTEP Core Charge + Grid Convergence
Replies: 0
Views: 113412

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 ...