[CP2K-user] Stride and single point for EFIELD

[Jason Gray]

I am doing some tddft calculations using the Pyridine molecule, which is 
similar to benzene, but with a C-H replaced with Nitrogen. I would like to 
calculate the Electric field at the center of the molecule. I see that I 
can modify the stride for the electric field, and I would like to do this 
so that I can reduce memory consumption. I would like to get the field only 
at the center, and nowhere else. How do I do this?



Below is my input ("minus mode" in the coordinate file is just a shift 
along a vibrational mode. I am using this for all of the modes to calculate 
the Raman spectra):

&GLOBAL

  PROJECT PYRIDINE-TDDFT-MINUS-MODE-1

  RUN_TYPE rt_propagation

  PRINT_LEVEL low

&END GLOBAL

 

&FORCE_EVAL

  METHOD QS


  &SUBSYS

    &KIND H

      BASIS_SET DZVP-GTH-PADE

      POTENTIAL GTH-PBE-q1

    &END KIND

    &KIND C

      BASIS_SET DZVP-GTH-PADE

      POTENTIAL GTH-PBE-q4

    &END KIND

    &KIND N

      BASIS_SET DZVP-GTH-PADE

      POTENTIAL GTH-PBE-q5

    &END KIND

    &CELL

      ABC 30.0 30.0 30.0

      PERIODIC NONE

    &END CELL

    &TOPOLOGY                                                               
                       

      COORD_FILE_NAME pyridine-minus-mode-1.xyz                             
                                   

      COORD_FILE_FORMAT xyz                                                
                       

      &CENTER_COORDINATES                                                  
                       

      &END CENTER_COORDINATES                                              
                       

    &END TOPOLOGY   

  &END SUBSYS


  &DFT

    BASIS_SET_FILE_NAME ./BASIS_SET

    POTENTIAL_FILE_NAME ./POTENTIALS

    &QS

      EPS_DEFAULT 1.0E-10

    &END QS

    &POISSON                                

      PERIODIC NONE    

      POISSON_SOLVER wavelet

      &WAVELET

        SCF_TYPE 100

      &END WAVELET                                                          
                 

    &END POISSON 

    &MGRID

      CUTOFF 600

      NGRIDS 6

      

    &END MGRID

    &SCF

      SCF_GUESS ATOMIC

      EPS_SCF 1.0E-10

      MAX_SCF 100

      &DIAGONALIZATION T

        ALGORITHM STANDARD

      &END DIAGONALIZATION

    &END SCF

    &XC

      &XC_FUNCTIONAL PBE

      &END XC_FUNCTIONAL

    &END XC


    &REAL_TIME_PROPAGATION

      INITIAL_WFN SCF_WFN

      EPS_ITER 1E-9

      MAX_ITER 10

      MAT_EXP TAYLOR

    &END REAL_TIME_PROPAGATION


    &EFIELD

      INTENSITY 1E10

      POLARISATION 1 0 0

      WAVELENGTH [nm] 1000000

      &CONSTANT_ENV

        START_STEP 1

        END_STEP 2

      &END CONSTANT_ENV

    &END EFIELD


    &PRINT

      &MOMENTS

        PERIODIC .FALSE.

        MAX_MOMENT 1

        ADD_LAST NUMERIC

        COMMON_ITERATION_LEVELS 1

        &EACH

          MD 1

        &END EACH

        FILENAME MOMENTS

      &END MOMENTS

      &EFIELD_CUBE

        STRIDE 50 50 50

      &END EFIELD_CUBE

    &END PRINT


  &END DFT

&END FORCE_EVAL


&MOTION

  &MD

    ENSEMBLE NVE

    STEPS 4000

    TIMESTEP [au_t] 0.01

  &END MD

&END MOTION



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