[CP2K-user] [CP2K:16524] Frozen Atoms Still Moving NEB

ASSIDUO Network lenardcarroll27 at gmail.com
Fri Jan 28 23:07:08 UTC 2022


Hi there, I am trying to perform an NEB BAND calculation, but unfortunately 
the atoms I have frozen during my computation is still moving. Do you know 
what I did wrong? Here is my &MOTION section.
 &MOTION
   &CONSTRAINT
     &FIXED_ATOMS
       COMPONENTS_TO_FIX  XYZ
       LIST  1..120
     &END FIXED_ATOMS
   &END CONSTRAINT
  &BAND
    NPROC_REP 64
    BAND_TYPE CI-NEB
    NUMBER_OF_REPLICA 6
    K_SPRING 0.05
    ROTATE_FRAMES F
    ALIGN_FRAMES F
    &CONVERGENCE_CONTROL
      MAX_DR 2.0E-03
      MAX_FORCE 0.0010
      RMS_DR 1.0E-03
      RMS_FORCE 0.0050
    &END CONVERGENCE_CONTROL
    &CI_NEB
      NSTEPS_IT 2
    &END
    &OPTIMIZE_BAND
      OPT_TYPE DIIS
      OPTIMIZE_END_POINTS FALSE
      &DIIS
        MAX_STEPS 1000
      &END
    &END
    &PROGRAM_RUN_INFO SILENT
    &END
    &CONVERGENCE_INFO SILENT
    &END
    &REPLICA
      COORD_FILE_NAME ./0.xyz
    &END
    &REPLICA
      COORD_FILE_NAME ./1.xyz
    &END
    &REPLICA
      COORD_FILE_NAME ./2.xyz
    &END
    &REPLICA
      COORD_FILE_NAME ./3.xyz
    &END
    &REPLICA
      COORD_FILE_NAME ./4.xyz
    &END
    &REPLICA
      COORD_FILE_NAME ./5.xyz
    &END
  &END BAND
 &END MOTION

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