Search found 2 matches
- Thu Aug 22, 2013 1:02 pm
- Forum: Bader
- Topic: how to check the number of NG(X,Y,Z) is large enough?
- Replies: 1
- Views: 12726
Re: how to check the number of NG(X,Y,Z) is large enough?
You can find the total energy in your output file as E0.
Re: addgrid
Hi, I have the same problem with addgrid. I am investigating adsorption of N2H4 on Cu surfaces. I use the NGF (168,288,480), I also doubled them and got the same core charge (AECCAR0). With or without using addgrid I got different bader charges for N2H4. You can see the ACF.dat for the molecule with...