Search found 3 matches
- Mon May 16, 2016 11:18 am
- Forum: Bader
- Topic: How to be sure the Bader charge analysis is correct for my calculation?
- Replies: 4
- Views: 16513
Re: How to be sure the Bader charge analysis is correct for my calculation?
Hi, thank you for the information.
- Thu May 12, 2016 2:33 pm
- Forum: Bader
- Topic: How to be sure the Bader charge analysis is correct for my calculation?
- Replies: 4
- Views: 16513
Re: How to be sure the Bader charge analysis is correct for my calculation?
Thank you for your quick reply. Therefore, based on these results I can just chose the default grid for my calculation, am I right? I thought according to this note on your webpage ( One finally note is that you need a fine fft grid to accurately reproduce the correct total core charge. It is essent...
- Thu May 12, 2016 1:17 pm
- Forum: Bader
- Topic: How to be sure the Bader charge analysis is correct for my calculation?
- Replies: 4
- Views: 16513
How to be sure the Bader charge analysis is correct for my calculation?
Hello, I have done Bader charge analysis for my system (Li surface + one C3O3H4 molecule on it), the default grids are NGXF= 216 NGYF= 216 NGZF= 384, I increased them to NGX =270 NGY =270 NGZ =384, NGX =300 NGY =300 NGZ =384, NGX =350 NGY =350 NGZ =384,NGX =450 NGY =450 NGZ =384. My question is, sho...