Search found 2 matches

by kapildevsharma
Sat Aug 17, 2019 3:01 pm
Forum: Bader
Topic: Zero charge on hydrogen
Replies: 2
Views: 2461

Re: Zero charge on hydrogen

Thank you very much !!! This procedure of adding the core charge really works. Thank you again.
by kapildevsharma
Fri Aug 16, 2019 8:57 pm
Forum: Bader
Topic: Zero charge on hydrogen
Replies: 2
Views: 2461

Zero charge on hydrogen

Dear forum, We are doing research on hydrogenated Indium Oxide and want to calculate atomic charge of hydrogen substituting Oxygen using bader analysis. We are using vasp to generate the CHGCAR file and simply using bader -c voronoi CHGCAR for the atomic charge calculation ( Grid was 112*112*224 ) b...