Huge difference in adsorption energies between CP2K and VASP with PBE

Sharma SRK Chaitanya Yamijala sharma... at
Wed Jul 11 23:47:20 UTC 2018

Dear CP2K members,

I am calculating the adsorption energies of CO on ZnO (4x4-slab with 4
layers of ZnO(10-10) surface). The adsorption energy obtained from VASP is
~ 0.3 eV (without dispersion) and it is ~ 0.45 eV (with dispersion).
However, when calculating the same system with CP2K (geometry is
re-optimized), I am obtaining the energies 0.688 eV and 0.863 eV for
without and with dispersion correction, respectively.

The literature value is close to the VASP result. Here is the reference
(kindly, see Table 2, C-down, 2x1 cell, Full).

B Meyer and D Marx 2003 J. Phys.: Condens. Matter 15 L89

Could anyone give an advice on why there is such a discrepancy in the
adsorption energies irrespective of using the same functional?

I am attaching the geometry and the input file for your reference.


SRK *Chaitanya* Sharma, Yamijala.
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