Search found 2 matches

by aamirshafique
Thu Jun 02, 2016 7:06 am
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 4
Views: 13745

ERROR: should be no new maxima in edge refinement

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 o...
by aamirshafique
Mon May 09, 2016 2:12 am
Forum: VTSTTools
Topic: Effective Mass
Replies: 1
Views: 7799

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