Query on Calculating Hyperfine Interactions with selected state in VASP
Dear VASP Developers and Users,
I hope this email finds you well.
I am seeking guidance on how to calculate hyperfine interactions for a specific state, for example , the LUMO state, using VASP.
From my understanding of the VASP Wiki page, calculating the Fermi contact term requires the spin density (rho_s) for all electrons in the system, not for a specific one-electron state.
In this context, the only option available to me may involve adding an additional electron (via the NELECT tag).
Any insights or suggestions are highly appreciated.
Thank you for your assistance.
Best regards,
Saif
Saif Ullah
Research Assistant Professor
Wake Forest University
Winston-Salem, NC, USA