Printing MO_CUBE during Ehrenfest Molecular Dynamics (EMD)

[Kamal Chinnathambi]

Hi to All,

I running the EMD simulation using the following input file (which is modified from  "tests/QS/regtest-rtp-3/H2O_excit_emd.inp").  The simulation is running smoothly, but I am unable to print the MO during EMD simulation. I am interested in studying the evolution of molecular orbitals with time. My input is given below.

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    LSD
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    WFN_RESTART_FILE_NAME H2O_excit_emd-RESTART.wfn
    &MGRID
      NGRIDS 5
      CUTOFF 500
      REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GPW
#       METHOD GAPW
       EXTRAPOLATION  ASPC
       EXTRAPOLATION_ORDER     3
       MAP_CONSISTENT
      EPS_DEFAULT 1.0E-12
    &END QS
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-6
      MAX_SCF 50
      &DIAGONALIZATION
         ALGORITHM STANDARD
      &END DIAGONALIZATION
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
!    &LOCALIZE
!      METHOD CRAZY
!      EPS_LOCALIZATION 1.0E-10
!      STATES UNOCCUPIED
!      LIST_UNOCCUPIED 1..12
!      &PRINT
!        &WANNIER_CENTERS
!        &END
!        &MOLECULAR_STATES
!           MARK_STATES 1 2
!           &CUBES
!           &END
!        &END
!      &END
!    &END
    &REAL_TIME_PROPAGATION
       MAX_ITER 100
       MAT_EXP ARNOLDI
       EXP_ACCURACY 1.0E-6
       EPS_ITER 1.0E-6
       PROPAGATOR ETRS
       INITIAL_WFN SCF_WFN
    &END
    &PRINT
      &E_DENSITY_CUBE
        &EACH
          MD 2
        &END
      &END
      &MO
        EIGVECS
        EIGVALS
        &EACH
          MD 2
        &END
      &END
      &MO_CUBES
          NHOMO 1
          NLUMO 1
          WRITE_CUBE .true.
        &EACH
          MD 2
        &END
      &END
      #      &WFN_MIX
      #       ! replace HOMO by LUMO
      # OVERWRITE_MOS
      # &UPDATE
      #     RESULT_MO_INDEX 1
      #     RESULT_SPIN_INDEX ALPHA
      #     RESULT_SCALE 0.0
      #
      #     ORIG_MO_INDEX 1
      #!          ORIG_MARKED_STATE 1
      #     ORIG_SPIN_INDEX ALPHA
      #     ORIG_SCALE 1.0
      #     ORIG_IS_VIRTUAL .TRUE.
      # &END
      #&END
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 15.0 15.0 15.0
    &END CELL
    &COORD
  O         7.5000000006        7.2011943161        7.5000000010
  H         6.7311164786        7.7985218540        7.4999999989
  H         8.2688835214        7.7985218552        7.4999999988
    &END COORD
    &KIND H
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O_excit_emd
  RUN_TYPE EHRENFEST_DYN
  PRINT_LEVEL medium
&END GLOBAL
&MOTION
   &MD
     STEPS 20
     TIMESTEP  0.001
    &END
&END  

To print MO orbitals in cube format, I have used following  block.  However, CP2k prints MO at the initial SCF cycle, not during the EMD (for every 2nd MD step). I also couldn't  print  energies of MD also during EMD.

     &MO_CUBES
          NHOMO 1
          NLUMO 1
          WRITE_CUBE .true.
        &EACH
          MD 2
        &END
      &END

But, within the same DFT/PRINT, the following block prints ELECTRON_DENSITY  and SPIN_DENSITY in cube format during EMD simulation (for every 2nd MD step).

      &E_DENSITY_CUBE
        &EACH
          MD 2
        &END
      &END

I wish to know, Is there any limitation to obtain the MO during EMD ?

Or is it possible to print MO during EMD simulations. I greatly appreciate your response. Thanks a lot.

With regards,
kamal.

Stockholm University