Search found 2 matches
- Sat Aug 17, 2019 3:01 pm
- Forum: Bader
- Topic: Zero charge on hydrogen
- Replies: 2
- Views: 151646
Re: Zero charge on hydrogen
Thank you very much !!! This procedure of adding the core charge really works. Thank you again.
- Fri Aug 16, 2019 8:57 pm
- Forum: Bader
- Topic: Zero charge on hydrogen
- Replies: 2
- Views: 151646
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 ...
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 ...