[CP2K-user] Argon lattice constant

Nicholas Winner nwi... at berkeley.edu
Tue May 18 20:04:27 UTC 2021

Where is it reported as 5.2229A? On Materials Project, using PBE with VASP, 
they calculated 5.64A as the lattice constant. Considering you are using a 
dispersion correction, your calculation seems reasonably close to that. If 
you're sure that 5.2229 is the 'correct' answer using PBE+D3 then consider 
using a finer kpoint mesh.

On Tuesday, May 18, 2021 at 12:04:31 AM UTC-7 sum... at gmail.com wrote:

> Dear cp2k users,
> I am trying to optimize the argon unit cell using KPOINTS. The reported 
> cell constant for argon is 5.2229 A. But I am getting a cell constant of 
> 5.5435 A. I have prepared a unit cell with the dimension of 5.2229 A. Then 
> in the $CELL section I mention the same dimension.
> Here I am attaching my input and output files.
> Please give suggestions!!!
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