Problems running VASP: crashes, internal errors, "wrong" results.
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matthewkuner
- Newbie
- Posts: 18
- Joined: Wed Oct 12, 2022 8:17 pm
#1
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by matthewkuner » Fri Sep 04, 2026 5:51 pm
Hello VASP people,
When I submit VASP calcs which are identical EXCEPT for the sign of the magmoms, I get different NBANDS set. Meaning if I set one calc to be ferromagnetic with up-spins [+5, +5], and I set another calc to be ferromagnetic with down-spins [-5, -5], then their NBANDS are set differently. This appears to be a bug where there should be an abs() around the magmoms set.
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merzuk.kaltak
- Administrator
- Posts: 334
- Joined: Mon Sep 24, 2018 9:39 am
#2
Post
by merzuk.kaltak » Wed Sep 09, 2026 6:42 pm
Dear Matthew,
please share with us the two job files that include INCAR, KPOINTS, POTCAR, POSCAR, stdout and OUTCAR including the job script.
Also, which vasp version do you use. This would help us to pin down what is going on.