[CP2K-user] [CP2K:17659] Re: CP2K Cell Boundary Coordinates

[Matt Watkins]

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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