Re： [CP2K:4186] Geometry Optimization

[shoutian sun]

Hi SeokYun,
 
1.    CUTOFF 200  is too small.

2. The default unit of cell and COORD are angstrom not a.u.
    &CELL
      ABC 40.000 40.000 40.000
    &END CELL
    &COORD
       C    15.02103029        21.43572257     20.18000314
         ............
    &END COORD
 
 
regards,
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