[CP2K-user] [CP2K:15336] Ar lattice constant calculation

Fabian Ducry fabia... at gmail.com
Tue May 11 17:24:18 UTC 2021


You have only performed a single point energy calculation (RUN_TYPE 
ENERGY). You cannot optimize the lattice constant with this kind of 
simulation. Please refer to the tutorials on how to perform such a 
calculation, e.g. here: 
https://www.cp2k.org/events:2019_cp2k_workshop_ghent:index under 
"Geometry and cell optimization of NaCl clusters 



On 11.05.2021 19:08, sumit agrawal wrote:
> Hii everyone,
> I want to calculate a lattice constant for the Ar crystal of (2*2*2 
> unit cell). I am attaching my input and out files. Where I will find 
> the lattice constant ?
> Please help me!!
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