Search found 5 matches

by zahra
Sun Jan 26, 2020 5:20 am
Forum: Bader
Topic: Problem while running bader charge Calculation
Replies: 9
Views: 21333

Re: Problem while running bader charge Calculation

I had the same problem. No matter what machine I did bader analysis, I was getting the same error.
I recompiled bader source code and the problem was solved.
by zahra
Fri Jul 06, 2018 9:03 pm
Forum: Bader
Topic: Bader charge analysis with -ref to CHGCAR_sum
Replies: 4
Views: 18418

Re: Bader charge analysis with -ref to CHGCAR_sum

Thanks a lot for your reply! This is very helpful.

Zahra
by zahra
Thu Jul 05, 2018 9:51 pm
Forum: Bader
Topic: Bader charge analysis with -ref to CHGCAR_sum
Replies: 4
Views: 18418

Re: Bader charge analysis with -ref to CHGCAR_sum

Thanks a lot for your reply. Now it is clear for me what -ref does. I have another question as well: To get accurate core charges it is needed to increase the grid point. In my calcualtions, also this shows a huge difference in core charge calculations, when doing it by default values of NGXF,... an...
by zahra
Tue Jul 03, 2018 5:47 pm
Forum: Bader
Topic: Bader charge analysis with -ref to CHGCAR_sum
Replies: 4
Views: 18418

Bader charge analysis with -ref to CHGCAR_sum

Dear all, I have followed the steps in the website to calculate bader charges of my atoms in my system. As it is outlined, I have generated AECCAR0 and AECCAR2. I have then found the summation of core and valence charges and then calculated charge of individual atoms. I have two questions: 1. If we ...
by zahra
Wed Jul 29, 2015 1:11 am
Forum: Bader
Topic: dipole calculations
Replies: 1
Views: 8815

dipole calculations

Dear All, I have recently done bader calculations using vasp and core and valence electrons are calculated. after using bader command the ACF and BCF files are generated. I want to calculate the dipole moment of CO molecules using these files but I am new and I don't have any idea how to do this. wh...