Peace Mkhonto

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Questions related from Peace Mkhonto

Where can i find the dispersion corrected energy using DFT-D3 in VASP?

I have invoked the DFT-D3 in VASP but I can not see the corrected energy. The energy I see in the OUTCAR file has no sign or mention of dispersion corrected energy.

20 August 2021 8,558 0 View

How can i calculate zero-point energy (ZPE) correction using CASTEP?

I am doing some adsorption on the surface and would like to correct the total energies

21 July 2021 4,257 1 View