[CP2K-user] the question of proton permeation

[yan huang]

Hi, Dear CP2K users,
    
      When I simulate  proton permeation of graphene,  I can't keep 
H-positive 1 charge in the process.  The only keep the system 1charge,but 
the charge of H  keep changing.
  


&GLOBAL
  PROJECT gre-O
  RUN_TYPE BAND 
  PRINT_LEVEL low
&END GLOBAL

&FORCE_EVAL
  METHOD QS              ! Electronic structure method (DFT,...)
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  GTH_POTENTIALS

    CHARGE 1
    MULTIPLICITY  1

    &POISSON                    ! Solver requested for non periodic 
calculations
      PERIODIC XYZ
    &END POISSON

   &PRINT 
      &HIRSHFELD
        SELF_CONSISTENT T
        SHAPE_FUNCTION DENSITY
      &END HIRSHFELD
    &END PRINT

    &SCF                        ! Parameters controlling the convergence of 
the scf. This section should not be changed. 
      SCF_GUESS ATOMIC
      EPS_SCF 9.9999999999999998E-07
      MAX_SCF 30
      &OT ON                  
          MINIMIZER DIIS            
      &END OT
      &OUTER_SCF
EPS_SCF 9.9999999999999998E-07          
MAX_SCF 50         
      &END OUTER_SCF
    &END SCF

    &QS
      EPS_DEFAULT 9.9999999999999998E-013
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
      METHOD GPW
    &END QS

    &MGRID
      NGRIDS 5
      CUTOFF 400
      REL_CUTOFF 60
    &END MGRID   
  
    &XC
      &XC_FUNCTIONAL PBE 
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
            PARAMETER_FILE_NAME dftd3.dat         
       &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 15 15 15
      PERIODIC XYZ
    &END CELL

    &TOPOLOGY                    ! Section used to center the atomic 
coordinates in the given box. Useful for big molecules
      &CENTER_COORDINATES
      &END
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME  is.xyz
    &END

    &KIND H
      ELEMENT H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&MOTION
  &BAND
    NPROC_REP  12
    BAND_TYPE CI-NEB
    NUMBER_OF_REPLICA 18 
    K_SPRING 0.02
    &CONVERGENCE_CONTROL
      MAX_FORCE 0.0010
      RMS_FORCE 0.0050
      MAX_DR 0.002
      RMS_DR 0.005
    &END
    ROTATE_FRAMES TRUE
    ALIGN_FRAMES TRUE
    &CI_NEB
      NSTEPS_IT 2
    &END
    &OPTIMIZE_BAND
      OPT_TYPE DIIS
      OPTIMIZE_END_POINTS F
      &DIIS
        MAX_STEPS 1000
        N_DIIS 3
      &END
    &END
    &PROGRAM_RUN_INFO
    &END
    &CONVERGENCE_INFO
    &END

    &REPLICA
      COORD_FILE_NAME is.xyz
    &END
    &REPLICA
      COORD_FILE_NAME fs.xyz
    &END
  &END BAND
&END MOTION

  
Best,
 Yan Huang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190413/2ea17c0e/attachment.htm>