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henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.
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VASPsol for solid-solid interfaces #84

Open basantaliCUB opened 1 year ago

basantaliCUB commented 1 year ago

Hi, I wish to know if it is possible to use the dielectric constant of a solid electrolyte as the dielectric in VASPsol to calculate the properties of a solid-solid interface.

Also, I have run a job using VASPsol Tags: LSOL = .TRUE.
EB_k = 5.5 TAU = 0 NC_K = 5E-5

However, I did not find any clue in the OUTCAR that VASP actually ran the VASPsol. I checked with the compilation and VASPsol should be compiled correctly.

Please, advice.

Thank you in advance.

ericfonseca95 commented 8 months ago

Hello,

If vaspsol ran correctly you should see the NC_K, SIGMA_K, LSOL, and other vaspsol related tags print to the OUTCAR file.

Best,

Eric Fonseca