[CP2K:10507] Huge difference in adsorption energies between CP2K and VASP with PBE

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jul 12 07:11:53 UTC 2018


my first guess: you didn't calculate the BSSE correction.

other possible contributions: size of basis sets
                              k-point sampling


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: "Sharma SRK Chaitanya Yamijala" 
Sent by: cp... at googlegroups.com
Date: 07/12/2018 01:48AM
Subject: [CP2K:10507] Huge difference in adsorption energies between CP2K and VASP with PBE

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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[attachment "1CO_on_opt_4x4_slab.xyz" removed by Jürg Hutter/at/UZH]
[attachment "zno_bulk.inp" removed by Jürg Hutter/at/UZH]

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