[CP2K-user] Not convergence in NEB calculation

[Feng Xu]

Dear cp2k experts,
  
  I have convergence difficulty in NEB calcution of oxygen vacancy 
diffusion energy barrier. My system is a 2x2x2 HfO2 crystal containing 96 
atoms. After many iterations, it seems the calculation can't reach 
convergence. And the replicas tend to
gather near the band ends.

 *******************************************************************************
 RMS DISPLACEMENT =   0.00107     [ 0.00200]                              
 (YES)
 MAX DISPLACEMENT =   0.01146     [ 0.00200]                              
 ( NO)
 RMS FORCE        =   0.00189     [ 0.00300]                              
 (YES)
 MAX FORCE        =   0.01903     [ 0.00300]                              
 ( NO)
 *****************************************************************************

  Are there any parameters used to improve convergence? The input file is 
just as bellow.

&GLOBAL
  PRINT_LEVEL LOW
  PROJECT NEB
  RUN_TYPE BAND             
&END GLOBAL

&MOTION
  &BAND
    NUMBER_OF_REPLICA 7
    K_SPRING 0.05
    ALIGN_FRAMES F
    ROTATE_FRAMES F
    &OPTIMIZE_BAND
      OPT_TYPE DIIS
      OPTIMIZE_END_POINTS F
      &DIIS
        MAX_STEPS 500
        MAX_STEPSIZE 1
        STEPSIZE 0.5
      &END
    &END
    &CONVERGENCE_CONTROL
      MAX_DR 2E-3
      RMS_DR 2E-3
      MAX_FORCE 3E-3
      RMS_FORCE 3E-3
    &END
    NPROC_REP 2
    BAND_TYPE CI-NEB
    &CI_NEB
    &END
    &REPLICA
      COORD_FILE_NAME optimize1.xyz
    &END
    &REPLICA
      COORD_FILE_NAME optimize2.xyz
    &END
    &PROGRAM_RUN_INFO
      INITIAL_CONFIGURATION_INFO
    &END
    &CONVERGENCE_INFO ON
    &END
      
  &END BAND
&END MOTION

&FORCE_EVAL
  METHOD QUICKSTEP
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 400
    &END MGRID
    &QS
      METHOD GPW           
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 100
      &OT T
        MINIMIZER CG
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-5
        MAX_SCF 5
        OPTIMIZER DIIS
      &END OUTER_SCF
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
        &PBE
        &END PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 10.22 10.22 10.22
    &END CELL
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME optimize1.xyz
    &END TOPOLOGY
    &KIND Hf
      BASIS_SET DZVP-MOLOPT-SR-GTH-q12
      POTENTIAL GTH-PBE-q12
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
  &PRINT
    &FORCES OFF
    &END FORCES
  &END PRINT
&END FORCE_EVAL


Thanks a lot. 
Best Regards!
Feng Xu
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