Search found 4 matches

by sgy002
Mon Dec 10, 2018 11:20 pm
Forum: Bader
Topic: Bader Charge Calculation Analysis
Replies: 0
Views: 22427

Bader Charge Calculation Analysis

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...
by sgy002
Wed Nov 21, 2018 6:44 pm
Forum: Bader
Topic: Problem while running bader charge Calculation
Replies: 8
Views: 5374

Re: Problem while running bader charge Calculation

Thank you so much. You were right. It's working now.
by sgy002
Wed Nov 14, 2018 6:10 pm
Forum: Bader
Topic: Problem while running bader charge Calculation
Replies: 8
Views: 5374

Re: Problem while running bader charge Calculation

Attaching files here.[attachment=1]CHGCAR.zip[/attachment]
by sgy002
Tue Nov 13, 2018 11:22 pm
Forum: Bader
Topic: Problem while running bader charge Calculation
Replies: 8
Views: 5374

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 bad...