Hello all,
I am trying to study charge transfer between transition metal clusters composed of 13 atoms and the different planes (mainly <100>, <110>, and <111>) of rutile surfaces. After performing geometry relaxation of my system, i did bader charge analysis. I have observed that
1) Negative charge ...
Search found 4 matches
- Mon Dec 10, 2018 11:20 pm
- Forum: Bader
- Topic: Bader Charge Calculation Analysis
- Replies: 0
- Views: 136878
- Wed Nov 21, 2018 6:44 pm
- Forum: Bader
- Topic: Problem while running bader charge Calculation
- Replies: 9
- Views: 149609
Re: Problem while running bader charge Calculation
Thank you so much. You were right. It's working now.
- Wed Nov 14, 2018 6:10 pm
- Forum: Bader
- Topic: Problem while running bader charge Calculation
- Replies: 9
- Views: 149609
Re: Problem while running bader charge Calculation
Attaching files here.[attachment=1]CHGCAR.zip[/attachment]
- Tue Nov 13, 2018 11:22 pm
- Forum: Bader
- Topic: Problem while running bader charge Calculation
- Replies: 9
- Views: 149609
Problem while running bader charge Calculation
Dear Baders,
I tried to search if the problem i am having has been discussed previously. It has been discussed while the problem was fixed by downloading and installing new version of bader source code. I am new to this forum. I am trying to calculate bader charges for my system. I downloaded my ...
I tried to search if the problem i am having has been discussed previously. It has been discussed while the problem was fixed by downloading and installing new version of bader source code. I am new to this forum. I am trying to calculate bader charges for my system. I downloaded my ...