Robert Rüger
Results
12
comments of
Robert Rüger
I ran the same test with version 2.5.0 that is used in AMS2024, and there is no problem there at all. (Though the minimum in dispersion energy for a vacuum...
We noticed that the alpha-parameter for the Ewald method becomes very small (like 1.0e-5) for the large gaps we use to simulate slab systems in AMS. Based on this we...