[CP2K-user] [CP2K:15422] Re: Argon lattice constant

[Lucas Lodeiro]

at the end of MP page, there is a table, # of K-points, when no kpoints are
used, the calculation is computed on gamma point.
About the functional... it is important to search some literature about
your system and used functionals... but HSE06 is a good one for almost all
solid state calculations.

El mié, 19 may 2021 a las 5:17, sumit agrawal (<sumitag... at gmail.com>)
escribió:

> Thanks Lucas,
>
> Your suggestions are very helpful and informative.
>
> I have the following queries :
>
> Where it is mentioned that calculation is done using gamma points? In the
> calculation summary I haven't found this.
>
> Second, can you suggest some good hybrid functional for such types of
> calculations?
>
> Third, when I want to choose a lattice structure for my crystal (here for
> argon it is fcc which is cubic in nature) from a material project, which
> space group should I choose? I can see there are two space groups for agon
> cubic structure (m3m and 6/mmm). For m-3m i can see all the angles are 90
> degree but for 6/mmm angles are not 90 degree then how could it be a cubic
> structure ? Should I go with m-3m only then ?
>
> Thanks,
> Sumit
>
> On Wed, May 19, 2021 at 12:48 PM sumit agrawal <sumitag... at gmail.com>
> wrote:
>
>> 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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