[CP2K-user] [CP2K:19642] AIMD in a box

[Yaoqi Pang]

Hi,

I was trying to simulate two water molecules AIMD in a cubic box.

My input xyz file:
6
Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0"  pbc="T T T"
O        4.37550000       3.77930000       5.10020000        0
H        5.31560000       3.58750000       5.05620000        1
H        4.33320000       4.74320000       5.18240000        2
O        4.23470000       6.68560000       5.28660000        3
H        3.78920000       7.02380000       6.06950000        4
H        3.75480000       7.07300000       4.54800000        5
My .inp file:
  &SUBSYS
    &CELL
      A 10 0 0
      B 0 10 0
      C 0 0 10
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME wd.xyz
      COORD_FILE_FORMAT XYZ
    &END TOPOLOGY
    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS

I want to constrain two water molecules inside a box (10x10x10). But my 
output the trajectory file XX-pos-1.xyz didn't show the box and two water 
molecules fly apart far beyond the &CELL size.

How to change input parameters to fix this?

Thanks!


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