[CP2K-user] [CP2K:15419] Re: Argon lattice constant

[sumit agrawal]

Dear Nicholas,

I also found it is 5.64 A on the Materials project. But i want to reproduce
data from the following paper. In this paper they have calculated 5.2226 A.

One query about kpoint mesh: I also use "SCHEME  MONKHORST-PACK  8 8 8".
Here also I get the cell constant of 5.54 A, but I am not getting below
5.54 A.


PFA


Phys. Chem. Chem. Phys., 2015, 17, 17159-17168



On Wed, May 19, 2021 at 1:34 AM Nicholas Winner <nwi... at berkeley.edu>
wrote:

> 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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