[CP2K-user] Efield_filed

[Evelyn Navarro]

Hello
     I am an initiator, I want to put a custom electric field. But an error 
shows  efield_filed  , I want to know where the reason is.

&FORCE_EVAL
  METHOD Quickstep
  &DFT
&REAL_TIME_PROPAGATION
       MAX_ITER 5
       MAT_EXP TAYLOR
       EPS_ITER 1.0E-9
       INITIAL_WFN SCF_WFN
    &END
&EFIELD
       POLARISATION 0 1 0
       ENVELOP CUSTOM
       &CUSTOM_ENV
         EFIELD_FILE_NAME field.txt
         TIMESTEP 1
       &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-5
      &OT
         PRECONDITIONER FULL_SINGLE_INVERSE
         MINIMIZER DIIS
      &END
      &OUTER_SCF
         MAX_SCF  300
         EPS_SCF 1.e-5
      &END
      MAX_SCF  100
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 13.042 24 10
      PERIODIC X
    &END CELL
    &TOPOLOGY
    COORD_FILE_FORMAT PDB
    COORD_FILE_NAME hbn108nve.pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT hbn108nve
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CONSTRAINT
 &FIXED_ATOMS
 LIST 2 3 9 10 20 21
COMPONENTS_TO_FIX XYZ
 &END FIXED_ATOMS
&FIXED_ATOMS
COMPONENTS_TO_FIX Z
 LIST 1..108
 &END FIXED_ATOMS
 &END CONSTRAINT
&PRINT
 &TRAJECTORY
  &EACH
    MD 1
  &END
 &END
&END
  &MD
    ENSEMBLE NVE
    STEPS 50000
    TIMESTEP 1
    TEMPERATURE 300.0
  &END MD
&END MOTION

Best, 
Evelyn Navarro


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