I want to know how to calculate zero point energy of metal oxide materials with adsorbate, using VASP.
You can calculate ZPE of molecular in only several direction( ie, three dimensions or even less). This kind of calculation is implemented in VASP, and the results are not bad.
However, for a system containing crystalline, the vibrational directions are much more complex. More directions should be taken into consideration. I think you would have to consider some other software as an complement, such as ATAT or phonopy.
You need to calculate the phonon dispersion using DFPT for instance. The ZPE is the sum over all phonon modes (k-points and branches) of hbar omega/2
You might want to have a look a the PHON code by Dario Alfe. The journal paper that goes with that is Computer Physics Communications 180 (2009) 2622–2633.
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