[CP2K-user] [CP2K:15441] Re: Argon lattice constant

[sumit agrawal]

Thanks, Lucas....It's very helpful!!

On Fri, May 21, 2021 at 10:32 PM Lucas Lodeiro <eluni... at gmail.com>
wrote:

> 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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