[CP2K-user] Units of AO matrices and Efield Intensity

[Jason Gray]

I have a few questions about default units. I am trying to find the default
units for the density matrix and the core hamiltonian. I am assuming they
are in e/(bohr)^3 and Hartrees respectively. I am also trying to determine
which units are being used in my input file for the Electric field
intensity as they change based on the periodicity of the system. Is it in
W/cm^2 or in a.u? I have used the PERIODIC NONE keyword for the cell so I
am thinking it is in a.u.

My input file is as follows:

&GLOBAL
  PROJECT BENZENE-UNPERTURBED
  RUN_TYPE ENERGY_FORCE
  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 benzene.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 800
      NGRIDS 6

    &END MGRID
    &SCF
      SCF_GUESS RESTART
      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
      DELTA_PULSE_DIRECTION 0 0 1
    #  DENSITY_PROPAGATION .TRUE.
    &END REAL_TIME_PROPAGATION

    &EFIELD
      INTENSITY 1E10
      POLARISATION 1.0000000000000000 0.0000000000000000 0.0000000000000000
      WAVELENGTH [nm] 1E6
      &CONSTANT_ENV
           START_STEP 0
           END_STEP 1
      &END CONSTANT_ENV
    &END EFIELD

    &PRINT
      &AO_MATRICES
         ADD_LAST NUMERIC
         DENSITY .TRUE.
         #KOHN_SHAM_MATRIX .TRUE.
         #KINETIC_ENERGY .TRUE.
         #MATRIX_VXC .TRUE.
         #POTENTIAL_ENERGY .TRUE.
         CORE_HAMILTONIAN
         NDIGITS 30
      &END AO_MATRICES
    &END PRINT

  &END DFT
&END FORCE_EVAL

-- 
440-465-4608
B.S. Physics from Virginia Tech
Physics PhD. Student at Rensselaer Polytechnic Institute
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