[CP2K-user] [CP2K:17655] CP2K Cell Boundary Coordinates

[Dev Kumar]

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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