[CP2K-user] [CP2K:17660] Re: CP2K Cell Boundary Coordinates

Dev Kumar qknots4 at gmail.com
Tue Sep 13 13:23:57 UTC 2022

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 

> 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
>>     &END
>> Thanks
>> Dev Kumar
>> Brown University
>> Providence, RI 

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