UT theoretical chemistry code forum

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.

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

Zahra

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 ...

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 ...

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 ...