Hi,
I am new to the bader charge analysis, I want to calculate bader charge for my system which contain (Sn = 9, S =18, Na =1) atoms but after running vasp calculations when I try to run bader script the error appears 'ERROR: should be no new maxima in edge refinement' and at the last total number ...
Search found 2 matches
- Thu Jun 02, 2016 7:06 am
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 4
- Views: 15841
- Mon May 09, 2016 2:12 am
- Forum: VTSTTools
- Topic: Effective Mass
- Replies: 1
- Views: 8360
Effective Mass
I am new user of VASP, I have a problem in calculating effective mass. Please suggest me a script for calculating effective mass from vasp calculated band structure