non-spin-polarized calculations

[IBRAHIM]

Dear All,

We would like to start with non-spin-polarized calculations for metal clusters with an odd number of electrons.

1- Is it possible to perform non-spin-polarized calculations for metal clusters containing an odd number of electrons in VASP?

2- What happens if MAGMOM is specified in the INCAR while running non-spin-polarized calculations (ISPIN=1)?

Many thanks in advance,
Ibrahim

[jonathan_lahnsteiner2]

Dear

1) It is not physically meaningful to perform non-spin-polarized calculations for metal clusters with an odd number of electrons in VASP. For an odd number of electrons, there will always be at least one unpaired electron, resulting in a net spin. A non-spin-polarized calculation constrains all electron spins to be paired, which is not possible for odd-electron systems. Therefore, spin-polarized calculations for clusters with an odd number of electrons should be used in VASP to properly account for the correct electronic structure.

2) MAGMOM is ignored for non-spin polarized calculations.

All the best Jonathan