Problems running VASP: crashes, internal errors, "wrong" results.
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joe_gauthier
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#1
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by joe_gauthier » Thu Jul 17, 2025 12:29 am
Hi all, attached here are four VASP runs. Two in VASP 6.3.2, two in VASP 5.4.4. The behavior we are observing is briefly summarized as:
- when running MD, we observe very large forces that do not sum to zero (i.e. high force drift)
- taking the exact same INCAR but setting NSW=0 mitigates these large forces, and they sum to zero, but OUTCAR still reports significant force drift (though not the same as for NSW > 0)
- despite the inconsistency in forces, the total energies are nearly identical
Any advice would be appreciated, thanks!
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christopher_sheldon1
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#2
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by christopher_sheldon1 » Thu Jul 17, 2025 3:37 pm
Hi Joe,
Thank you for your question. It's not immediately clear why the force drift is not zero. I'm currently running your calculations to reproduce the issue and I'll get back to you when they have finished.
Best wishes,
Chris