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#1 2024-12-12 13:26:58
- andrewshyichuk
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- Registered: 2020-02-13
- Posts: 86
Tiny interatomic distances
Dear Community,
I want to run a calculation with very small interatomic distances (tried 1e-15 and 1e-8 so far).
I expect many things going south, one of them is NaNs in SCF: " !!! WARNING !!! NANs encountered".
So, basically, which keywords should I use to make it possible? Default grids will likely do not work, will they?
EDIT: I stand corrected: somebody forgot what the nucleus size even was. Lets say the minimal distance is 1e-5 Angstrom.
With 1e-1 it works.
Last edited by andrewshyichuk (2024-12-12 17:05:11)
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