Search found 3 matches
- Thu Jun 07, 2012 5:52 am
- Forum: Bader
- Topic: VASP No convergence with increasing NG(X,Y,Z)F values
- Replies: 7
- Views: 23807
Re: VASP No convergence with increasing NG(X,Y,Z)F values
Thank you for the extra information. I had read this previously but I didn't think the core charges could be written when using USPP?
- Thu Jun 07, 2012 4:51 am
- Forum: Bader
- Topic: VASP No convergence with increasing NG(X,Y,Z)F values
- Replies: 7
- Views: 23807
Re: VASP No convergence with increasing NG(X,Y,Z)F values
As I am using ultrasoft pseudopotential I have not included core charges
- Fri Jun 01, 2012 4:39 am
- Forum: Bader
- Topic: VASP No convergence with increasing NG(X,Y,Z)F values
- Replies: 7
- Views: 23807
VASP No convergence with increasing NG(X,Y,Z)F values
I have calculated the Bader charges for a H2S/ZnO structure using VASP and USPP. I have run the calculation with the default NG(X,Y,Z)F values as well as with 2x and 3x the values (ie. increasing the NG(X,Y,Z)F values). However some of the charges are still not converged using 3x the values. The dif...