[CP2K-user] [CP2K:14579] Large difference in lattice constant between CP2K and VASP

[Krack Matthias (PSI)]

Hi

for a bulk metal like Au you need to employ smearing<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html> and k point sampling<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html>.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von ASSIDUO Network
Gesendet: Montag, 18. Januar 2021 14:16
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14579] Large difference in lattice constant between CP2K and VASP

Hi there, I am trying to calculate the lattice constant of bulk Au using CP2K (cell optimization is fine). I have included my input file below.

With CP2K, I get a lattice constant around 4.6 Å, while with VASP I get a value of 4.17 Å. The literature lattice constant for bulk Au should be around 4.08 Å. Why do I get such a massive difference in value between CP2K and VASP/literature?

What would you advise I do with my calculation to improve my results? The largest basis set available for Au (with CP2K) is TZV2P. My supervisor wants me to use the GTH-PBE potential, so I can't change that.

Thank you for your help in advance :)
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