My Community

Dear all,

I am playing around with spin-polarized calculations and magnetization constraints. I have a background experience with Hartree-Fock calculations, where similarly one can use restricted and unrestricted HF wavefunctions. I guess that similar ansatz are at work in the KS wavefunction, namely that spin-polarized calculations correspond to the use of unrestricted KS determinants.
It's not clear to me however how the magnetization constraint works in VASP. Specifically, when constraining the magnetization (NUPDOWN = #) does one use a restricted (eventually open-shell) or an unrestricted formulation?

Seemingly irrelevant, the question relates to the total spin-properties of system. Thus, for example, if my system has a triplet ground-state I can still access the singlet ground-state with a restricted calculation if M is forced to be 0, but I won't be able to get it in the unrestricted calculation (even forcing M=0).

Does anyone know how these options are implemented in VASP?

Thanks.

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP