[CP2K-user] [CP2K:17683] Re: CP2K Cell Boundary Coordinates

[Dev Kumar]

Hi, 

I tried a NPT MD , but it fails with an errors saying, An invalid set of 
cell vectors was specified. The determinant  det(h) is too small. I am 
attaching the input files, logs and other files. Will someone have a look 
to point out the error in the input file? 

Thanks
Dev
On Tuesday, September 13, 2022 at 10:04:54 AM UTC-4 Dev Kumar wrote:

> Thanks for responding. Thats standard steps we use in LAMMPS MD 
> simulations also. I will try it out. 
>
> On Tuesday, September 13, 2022 at 9:49:29 AM UTC-4 mattwa... at gmail.com 
> wrote:
>
>> Well before you run NPT you need to check that you can converge the 
>> electron structure and that there are no large forces present in the system.
>> As for any MD I'd suggest a typical workflow would be at least a rough 
>> geometry optimization. Then NVT then switch to NPT.
>> NPT might need rather tight settings to have a well converged stress 
>> tensor.
>> Matt
>>
>> On Tuesday, 13 September 2022 at 14:23:57 UTC+1 qkn... at gmail.com wrote:
>>
>>> HI Matt, 
>>>
>>> Thanks for your reply. I attached the POSCAR. I am new to cp2k and I 
>>> assumed that cp2k is taking the angles of the box 90 degrees and cubic. 
>>> This is just my lack of knowledge. This is cubic fcc cell, I can 
>>> give ALPHA_BETA_GAMMA 90.00000000 90.00000000  90.00000000   SYMMETRY CUBIC 
>>> inside cell. I will try that out. Although I will still need to make sure 
>>> cp2k taking all the atoms inside the boundary. I may need to leave some 
>>> vacuum sometimes, so I should be able to manipulate the box size. Please 
>>> let me know you comments. 
>>>
>>> When I look at the output position file it does look like its printing 
>>> out from the initial position I started with, but becomes mushy after few 
>>> steps of geometry optimization. 
>>>
>>> On Tuesday, September 13, 2022 at 8:40:40 AM UTC-4 mattwa... at gmail.com 
>>> wrote:
>>>
>>>> I'm afraid I can't remember all Lammps' conventions - it would also 
>>>> depend on system of units used in the data file etc
>>>> Can you get ovito to also output a PDB or POSCAR or something you can 
>>>> check against.
>>>>
>>>> Also, If you are running DFT you will want something closer to a cubic 
>>>> cell if possible - and it might need to be quite large if your allow is 
>>>> metallic...
>>>>
>>>> Matt
>>>>
>>>> On Monday, 12 September 2022 at 15:28:19 UTC+1 qkn... at gmail.com wrote:
>>>>
>>>>> Hi Experts, 
>>>>>
>>>>> I am new cp2k user. I am trying to simulate a MD simulation on a 
>>>>> metallic alloy and it keeps failing to start a NPT MD. I have a question 
>>>>> about the structure boundaries in CP2K. I created the initial box in lammps 
>>>>> and visualizing in ovito. Below are the box sizes. Am I converting it 
>>>>> correctly for the cp2k simulation. 
>>>>>
>>>>> *# LAMMPS data file written by OVITO*
>>>>> 208 atoms
>>>>> 3 atom types
>>>>> -0.104644 20.6326618 xlo xhi
>>>>> -19.8380928 19.8555032 ylo yhi
>>>>> -0.0701645 2.082567 zlo zhi
>>>>>
>>>>> *! CP2K Format*
>>>>>  
>>>>>  &CELL
>>>>>       A   21.4280004501         0.0000000000         0.0000000000
>>>>>       B   0.0000000000         42.9860000610         0.0000000000
>>>>>       C   0.0000000000         0.0000000000        4.2329998016
>>>>>       PERIODIC  XYZ 
>>>>>     &END CELL
>>>>>
>>>>>     &TOPOLOGY
>>>>>       COORD_FILE_NAME AlCuMg.xyz
>>>>>       COORD_FILE_FORMAT XYZ
>>>>>     &END
>>>>>
>>>>> Thanks
>>>>> Dev Kumar
>>>>> Brown University
>>>>> Providence, RI 
>>>>>
>>>>

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