[CP2K-user] Printing MO_CUBE during Ehrenfest Molecular Dynamics (EMD

[Kamal Chinnathambi]

Dear CP2K users,
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




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