Search found 2 matches
- Sat Apr 23, 2022 1:24 am
- Forum: VTSTTools
- Topic: CINEB vasp convergence
- Replies: 1
- Views: 4322
CINEB vasp convergence
When I perform the CINEB calculation, the force is difficult to converge to below 0.05, and has been hovering between 0.08 and 0.12. Could you give me some advice? The distance between initial and final states is 4.57 and the tags I used: IBRION = 3 POTIM = 0 ICHAIN = 0 LCLIMB = .T. SPRING = -5 IMAG...
- Mon Sep 06, 2021 3:09 am
- Forum: Bader
- Topic: Orbital charges calculation
- Replies: 1
- Views: 16594
Orbital charges calculation
Dear Graeme,
Could we get the orbital charges by Bader charge analysis? I do not find it in the Bader charge results.
By the way, the VASP is the program I am using.
Best regards,
Hao
Could we get the orbital charges by Bader charge analysis? I do not find it in the Bader charge results.
By the way, the VASP is the program I am using.
Best regards,
Hao