8
$\begingroup$

I have figured out a way to input a custom electric field in a .cube format, but I am not sure I am doing it in the proper way. Currently my file contains information for the magnitude of the electric field at every point, but I would expect that instead of one file, three should be read in with each file corresponding to the electric field components. Can someone please help me figure out which is the proper implementation?

I have attached my input file and a portion of the E-field cube file.

Input:

&FORCE_EVAL
  METHOD QUICKSTEP
  &DFT
    &QS
        EPS_DEFAULT 1.0E-14
    &END QS
    &REAL_TIME_PROPAGATION
       MAX_ITER 10 
       MAT_EXP TAYLOR
       EPS_ITER 1.0E-12
       INITIAL_WFN SCF_WFN
       DELTA_PULSE_DIRECTION 0 0 1
    &END REAL_TIME_PROPAGATION
    &EFIELD
       INTENSITY 1.0E10
       POLARISATION 1 0 0
       WAVELENGTH [nm] 1000000
       ENVELOP CUSTOM
       &CUSTOM_ENV
         EFIELD_FILE_NAME Efield_10ang.cube
       &END CUSTOM_ENV
    &END EFIELD
    BASIS_SET_FILE_NAME ./BASIS_SET
    POTENTIAL_FILE_NAME ./POTENTIALS
    &MGRID
      CUTOFF 600
    &END MGRID
    &SCF
      MAX_SCF 100
      EPS_SCF 1.0E-12
      SCF_GUESS RESTART 
      &OT 
        MINIMIZER DIIS
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &EFIELD_CUBE
         ADD_LAST NUMERIC
      &END EFIELD_CUBE
      &AO_MATRICES
         ADD_LAST NUMERIC
         DENSITY .TRUE.
         CORE_HAMILTONIAN
         NDIGITS 30
      &END AO_MATRICES
    &END PRINT
    &POISSON
       POISSON_SOLVER  WAVELET
       PERIODIC NONE 
       &WAVELET
         SCF_TYPE  100
       &END WAVELET
    &END POISSON
  &END DFT
  &SUBSYS
    &CELL
      ABC 30.0 30.0 30.0
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME pyridine.xyz
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
    &KIND H
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C 
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N 
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q5
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT Pyridine
  RUN_TYPE ENERGY
  PRINT_LEVEL HIGH
&END GLOBAL

Efield_10ang.cube file portion:

11 0.000000 0.000000 0.000000
57   0.9945927169914764   0   0
57   0   0.9945927238394396   0
57   0   0   0.9945927238394396
6    0.000000   25.988706   30.628889   28.345892
6    0.000000   28.624866   30.628881   28.345892
6    0.000000   29.942925   28.345880   28.345892
6    0.000000   28.624855   26.062893   28.345892
6    0.000000   25.988694   26.062904   28.345892
7    0.000000   24.670634   28.345902   28.345892
1    0.000000   24.949649   32.428610   28.345892
1    0.000000   29.663935   32.428706   28.345892
1    0.000000   32.021150   28.345823   28.345892
1    0.000000   29.663911   24.263171   28.345892
1    0.000000   24.949627   24.263078   28.345892
64156942035.733894 74314885275.23355 78858558500.71252 72617231997.33998 60722897205.954254 55684113714.90756 
68577175936.8303 86457942116.51447 92015955011.45152 91486690262.97147 81350353880.25954 65006905355.54635 
48525242734.31002 43608183596.30585 38285826534.91427 36406667509.88023 35753459578.79435 33541376678.246166 
27425449449.5296 22684261780.8113 18102830197.073315 14300560407.661577 19645443175.050713 34368584401.54891 
45626581661.24721 43140917883.42243 38184290251.83974 42416516365.51176 46683485885.74924 42416516365.51176 etc.
$\endgroup$
4
$\begingroup$

From looking at the very long wavelength you specified, I assume your intent is to apply a static field to the calculation? I read here that EFIELD is intended for applying laser pulses and that you should use EXTERNAL_POTENTIAL instead, with the READ_FROM_CUBE option.

Not sure whether printing the imposed potential is possible, but you could print the hartree potential and make sure to use the same grid for your input.

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.