| Re: Interatomic forces at close distances ( No.1 )|
- Date: 2010/04/22 05:29
- Name: Daniel
- Ok, I see now that this question is ill posed at best, as the PAO cut-off has nothing to do with the pseudopotential core size.
I did some calculations now starting at spacings of <0.5Ang up to 5Ang. The calculated interaction energies (LDA with GDC solver) differ greatly from the ZBL potential (fitted to nuclear scattering).
Is such a calculation at short interatomic distances at laa possible?