<div dir="ltr">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. <div><br></div><div>My input file is as follows:</div><div><br></div><div>&GLOBAL<br>  PROJECT BENZENE-UNPERTURBED<br>  RUN_TYPE ENERGY_FORCE<br>  PRINT_LEVEL low<br>&END GLOBAL<br> <br>&FORCE_EVAL<br>  METHOD QS<br><br>  &SUBSYS<br>    &KIND H<br>      BASIS_SET DZVP-GTH-PADE<br>      POTENTIAL GTH-PBE-q1<br>    &END KIND<br>    &KIND C<br>      BASIS_SET DZVP-GTH-PADE<br>      POTENTIAL GTH-PBE-q4<br>    &END KIND<br>    &KIND N<br>      BASIS_SET DZVP-GTH-PADE<br>      POTENTIAL GTH-PBE-q5<br>    &END KIND<br>    &CELL<br>      ABC 30.0 30.0 30.0<br>      PERIODIC NONE<br>    &END CELL<br>    &TOPOLOGY                                                                                      <br>      COORD_FILE_NAME <a href="http://benzene.xyz/" target="_blank">benzene.xyz</a>                                                                <br>      COORD_FILE_FORMAT xyz                                                                      <br>      &CENTER_COORDINATES                                                                        <br>      &END CENTER_COORDINATES                                                                    <br>    &END TOPOLOGY  <br>  &END SUBSYS<br><br>  &DFT<br>    BASIS_SET_FILE_NAME ./BASIS_SET<br>    POTENTIAL_FILE_NAME ./POTENTIALS<br>    &QS<br>      EPS_DEFAULT 1.0E-10<br>    &END QS<br>    &POISSON                                <br>      PERIODIC NONE    <br>      POISSON_SOLVER wavelet<br>      &WAVELET<br>        SCF_TYPE 100<br>      &END WAVELET                                                                          <br>    &END POISSON<br>    &MGRID<br>      CUTOFF 800<br>      NGRIDS 6<br>     <br>    &END MGRID<br>    &SCF<br>      SCF_GUESS RESTART<br>      EPS_SCF 1.0E-10<br>      MAX_SCF 100<br>      &DIAGONALIZATION T<br>        ALGORITHM STANDARD<br>      &END DIAGONALIZATION<br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>    &END XC<br><br>    &REAL_TIME_PROPAGATION<br>      INITIAL_WFN SCF_WFN<br>      EPS_ITER 1E-9<br>      MAX_ITER 10<br>      MAT_EXP TAYLOR<br>      DELTA_PULSE_DIRECTION 0 0 1<br>    #  DENSITY_PROPAGATION .TRUE.<br>    &END REAL_TIME_PROPAGATION<br><br>    &EFIELD<br>      INTENSITY 1E10<br>      POLARISATION 1.0000000000000000 0.0000000000000000 0.0000000000000000<br>      WAVELENGTH [nm] 1E6<br>      &CONSTANT_ENV<br>           START_STEP 0<br>           END_STEP 1<br>      &END CONSTANT_ENV<br>    &END EFIELD<br><br>    &PRINT<br>      &AO_MATRICES<br>         ADD_LAST NUMERIC<br>         DENSITY .TRUE.<br>         #KOHN_SHAM_MATRIX .TRUE.<br>         #KINETIC_ENERGY .TRUE.<br>         #MATRIX_VXC .TRUE.<br>         #POTENTIAL_ENERGY .TRUE.<br>         CORE_HAMILTONIAN<br>         NDIGITS 30<br>      &END AO_MATRICES<br>    &END PRINT<br><br>  &END DFT<br>&END FORCE_EVAL</div><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div style="font-size:small">440-465-4608</div><div style="font-size:small">B.S. Physics from Virginia Tech</div><div style="font-size:small">Physics PhD. Student at Rensselaer Polytechnic Institute</div></div></div></div></div></div></div>