VASP Forum

Hi all,

I'm trying to perform wannierization for a set of highly entangled bands near the fermi level in GdBiPt. There's a recent paper cited below that demonstrated a successful strategy for wannierizing orbitals for systems such as this by adding hydrogenic orbitals to existing pseudopotentials. Their code is only implemented in Quantum espresso, however, and I'm wondering how to replicate this using the LOCPROJ tag in VASP if this is even possible. Please let me know of any suggestions you have.

Thanks,
Zach

Jiang, Y., Qiao, J., Paulish, N. et al. Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement. npj Comput Mater 11, 353 (2025). https://doi.org/10.1038/s41524-025-01835-8

Hi,

Sorry for the very late answer. Projectability disentanglement is a recent feature that has not yet been tested with VASP, as mentioned by Manuel Engel at viewtopic.php?t=20660.