Page 1 of 1
NBANDS inconsistent for magmoms
Posted: Fri Sep 04, 2026 5:51 pm
by matthewkuner
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.
Re: NBANDS inconsistent for magmoms
Posted: Wed Sep 09, 2026 6:42 pm
by merzuk.kaltak
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.
Re: NBANDS inconsistent for magmoms
Posted: Thu Sep 10, 2026 11:47 am
by merzuk.kaltak
Dear Matthew,
Indeed vasp used to set NBANDS based on the signed MAGMOM values.
The issue has been resolved as of release version 6.5.0.