[CP2K-user] missing atoms in cell after REORDER

[Travis]

When running DFT, you don't need CP2K to generate a topology file. Add the 
bit in bold to your input file in &TOPOLOGY.

  &TOPOLOGY
   COORD_FILE_FORMAT XYZ
   COORD_FILE_NAME foo.xyz
   *CONN_FILE_FORMAT off*
   &CENTER_COORDINATES
   &END CENTER_COORDINATES
  &END TOPOLOGY


On Tuesday, May 21, 2019 at 7:26:47 AM UTC-3, Mozhdeh wrote:
>
> here is my input and output files
>
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