[CP2K-user] How do I create a linear e-field ?

Evelyn Navarro easa... at gmail.com
Mon May 17 09:07:16 UTC 2021


Hello,All

   I wonder how to understand  local or periodic e-fields.  I think it's 
possible periodic e-fields  are periodic in position. It comes up 
periodically.  And I'm trying to make a linear e-field, it's going to be 
varying at some time, and it's going to be zero at some time.But it turns 
out that it looks like the e-field is constant throughout the process.
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &EFIELD
       INTENSITY 0.02
       POLARISATION 0 1 0
       &RAMP_ENV
         START_STEP_IN 10000
         END_STEP_IN 20000
         START_STEP_OUT 30000
         END_STEP_OUT 40000
       &END
  &END
&POISSON
      PERIODIC X
     POISSON_SOLVER MT
      &MT
       ALPHA 7.0
       REL_CUTOFF 1
      &END MT
    &END POISSON
    &QS
      EPS_DEFAULT     1.0E-12
      EPS_PGF_ORB    1.0E-12
    METHOD xTB
      &xTB
CHECK_ATOMIC_CHARGES  F
        &PARAMETER
          DISPERSION_PARAMETER_FILE   dftd3.dat
        &END PARAMETER
     &END
    &END QS
      &SCF
      SCF_GUESS MOPAC
      EPS_SCF 1.e-4
      &OT
         PRECONDITIONER FULL_SINGLE_INVERSE
         MINIMIZER DIIS
      &END
      &OUTER_SCF
         MAX_SCF  30
         EPS_SCF 1.e-4
      &END
      MAX_SCF  100
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 13.042 24 0.2
      PERIODIC X
    &END CELL
    &TOPOLOGY
    COORD_FILE_FORMAT PDB
    COORD_FILE_NAME h108nve.pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT h
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 50000
    TIMESTEP 1
    TEMPERATURE 300.0
  &END MD
&END MOTION

Best wishes,  
Evelyn
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