Dear VASP forum,
I am writing to enquire whether it is possible to run density-corrected DFT in VASP. My understanding is that it works by running a preceding Hartree Fock calculation to generate the orbitals and density. Then, functionals like r2SCAN or SCAN are applied non-self-consistently to these orbitals and density (see: https://doi.org/10.1063/1.2940738). Would the correct procedure be to (1) run a HF calculations with LWAVE=.TRUE. followed by (2) a r2SCAN calculation with ISTART=2, NELM=1 and ALGO=None?
Any assistance would be appreciated.
Best wishes,
Benjamin
Density-corrected DFT in VASP
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fabien_tran1
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Re: Density-corrected DFT in VASP
Hi,
Yes, it is possible to use the Hartree-Fock orbitals and density to calculate the total energy corresponding to another functional (e.g., SCAN). However, in the procedure that you proposed it is ALGO=Eigenval (and not None) that has to be used.
Yes, it is possible to use the Hartree-Fock orbitals and density to calculate the total energy corresponding to another functional (e.g., SCAN). However, in the procedure that you proposed it is ALGO=Eigenval (and not None) that has to be used.