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.