[CP2K-user] [CP2K:15446] Re: Argon lattice constant

[sumit agrawal]

This is understood. But if I want to prepare a fcc lattice for any small
organic molecule, for example CH3OH or CCl4. Then how will I prepare the
fcc lattice for these types of molecules?

On Sun, May 23, 2021 at 2:34 AM Travis <polla... at gmail.com> wrote:

> Hi,
>
> Symmetry...
> fcc crystal: 8 corners shared across 8 cells + 6 faces shared across 2
> cells, reduced is 8*(1/8) + 6*(0.5) = 1 + 3 = 4 atoms. The CIF file has 4
> atoms.
>
> -T
> On Saturday, May 22, 2021 at 9:11:56 AM UTC-4 sum... at gmail.com wrote:
>
>> I have one more query: When we construct a fcc lattice there will be 14
>> atoms (8 at the corner of the cube and 6 at center of the faces) in a 1x1x1
>> unit cell. But when we download an argon crystal structure file from a
>> material project, there are only four atoms. Why is this so?
>>
>> Here is the download file.
>>
>> On Sat, May 22, 2021 at 6:31 PM sumit agrawal <sum... at gmail.com>
>> wrote:
>>
>>> Thanks, Lucas....It's very helpful!!
>>>
>>> On Fri, May 21, 2021 at 10:32 PM Lucas Lodeiro <el... 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 (<sum... 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 <sum... 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 <n... 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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>>>>>>>
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