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

[Travis]

Hi,

You can create a CIF file it by hand or with the help of software - ASE, 
pymatgen, pyXtal, etc. 

-T

On Sunday, May 23, 2021 at 1:55:19 AM UTC-4 sum... at gmail.com wrote:

> 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 <po... 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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