<div dir="ltr"><div>Hi to All,</div><div>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.</div><div><br></div><div><b><span style="font-family:arial,sans-serif"><span style="color:rgb(0,0,255)">&FORCE_EVAL<br>  METHOD Quickstep<br>  &DFT<br>    LSD<br>    BASIS_SET_FILE_NAME BASIS_MOLOPT<br>    POTENTIAL_FILE_NAME GTH_POTENTIALS<br>    WFN_RESTART_FILE_NAME H2O_excit_emd-RESTART.wfn <br>    &MGRID<br>      NGRIDS 5<br>      CUTOFF 500<br>      REL_CUTOFF 50<br>    &END MGRID<br>    &QS<br>      METHOD GPW<br>#       METHOD GAPW<br>       EXTRAPOLATION  ASPC<br>       EXTRAPOLATION_ORDER     3<br>       MAP_CONSISTENT<br>      EPS_DEFAULT 1.0E-12<br>    &END QS<br>    &POISSON<br>      PERIODIC NONE<br>      PSOLVER MT<br>    &END<br>    &SCF<br>      SCF_GUESS RESTART<br>      EPS_SCF 1.0E-6<br>      MAX_SCF 50<br>      &DIAGONALIZATION<br>         ALGORITHM STANDARD<br>      &END DIAGONALIZATION<br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>    &END XC<br>!    &LOCALIZE<br>!      METHOD CRAZY<br>!      EPS_LOCALIZATION 1.0E-10<br>!      STATES UNOCCUPIED<br>!      LIST_UNOCCUPIED 1..12<br>!      &PRINT<br>!        &WANNIER_CENTERS<br>!        &END<br>!        &MOLECULAR_STATES<br>!           MARK_STATES 1 2<br>!           &CUBES<br>!           &END<br>!        &END<br>!      &END<br>!    &END<br>    &REAL_TIME_PROPAGATION<br>       MAX_ITER 100<br>       MAT_EXP ARNOLDI<br>       EXP_ACCURACY 1.0E-6<br>       EPS_ITER 1.0E-6<br>       PROPAGATOR ETRS<br>       INITIAL_WFN SCF_WFN<br>    &END<br>    &PRINT<br>      &E_DENSITY_CUBE<br>        &EACH<br>          MD 2<br>        &END<br>      &END<br>      &MO<br>        EIGVECS<br>        EIGVALS<br>        &EACH<br>          MD 2<br>        &END<br>      &END<br>      &MO_CUBES<br>          NHOMO 1<br>          NLUMO 1<br>          WRITE_CUBE .true.<br>        &EACH<br>          MD 2<br>        &END<br>      &END<br>      #      &WFN_MIX<br>      #       ! replace HOMO by LUMO<br>      # OVERWRITE_MOS<br>      # &UPDATE<br>      #     RESULT_MO_INDEX 1<br>      #     RESULT_SPIN_INDEX ALPHA<br>      #     RESULT_SCALE 0.0<br>      #<br>      #     ORIG_MO_INDEX 1<br>      #!          ORIG_MARKED_STATE 1<br>      #     ORIG_SPIN_INDEX ALPHA<br>      #     ORIG_SCALE 1.0<br>      #     ORIG_IS_VIRTUAL .TRUE.<br>      # &END<br>      #&END<br>    &END<br>  &END DFT<br>  &SUBSYS<br>    &CELL<br>      ABC 15.0 15.0 15.0<br>    &END CELL<br>    &COORD<br>  O         7.5000000006        7.2011943161        7.5000000010<br>  H         6.7311164786        7.7985218540        7.4999999989<br>  H         8.2688835214        7.7985218552        7.4999999988<br>    &END COORD<br>    &KIND H<br>      BASIS_SET TZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q1<br>    &END KIND<br>    &KIND O<br>      BASIS_SET TZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q6<br>    &END KIND<br>  &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br>  PROJECT H2O_excit_emd<br>  RUN_TYPE EHRENFEST_DYN<br>  PRINT_LEVEL medium<br>&END GLOBAL<br>&MOTION<br>   &MD<br>     STEPS 20<br>     TIMESTEP  0.001<br>    &END<br>&END   </span></span></b></div><div><br></div><div>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. <br></div><div>     &MO_CUBES<br>          NHOMO 1<br>          NLUMO 1<br>          WRITE_CUBE .true.<br>        &EACH<br>          MD 2<br>        &END<br>      &END</div><div><br></div><div>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).</div><div>      &E_DENSITY_CUBE<br>        &EACH<br>          MD 2<br>        &END<br>      &END<br></div><div><br></div><div>I wish to know, Is there any limitation to obtain the MO during EMD ? <br></div><div>Or is it possible to print MO during EMD simulations. I greatly appreciate your response. Thanks a lot.<br></div><br><div></div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">With regards,<br>kamal.<span style="color:rgb(0,0,0)"></span><br><span style="color:rgb(0,0,0)"></span><div><div><div>Stockholm University<br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>