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

Lucas Lodeiro eluni... at gmail.com
Tue May 11 16:31:34 UTC 2021

Hi Sumit,

First of all, you cannot find the lattice constant with this type of
calculation. You ran an ENERGY calculation. If you want to do it, you need
to run a CELL_OPT calculation.
In your current calculation, you use a 20 A lattice constant cube. Also, I
think your initial cell dimension is not correct, since the lattice
constant of Argon is 5.26 A, then a 2x2x2 supercell is not 20 A sized.
Also, your system has 63 atoms... ¿?.

Other related topics are: a 2x2x2 supercell is not sufficient to compute a
periodical Argon system... You need a bigger supercell, or use kpoints.
Also, as this system just interacts by dispersion, probably the PBE
functional is not sufficient at all. You need to account the dispersion
terms by means of Grimes D3 or other.


El mar, 11 may 2021 a las 14:08, sumit agrawal (<sumitag... at gmail.com>)

> 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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