Dear All,<br><br>Sorry, Just now, I paste the wrong input. For the new LOCALIZATION part of cp2k (after Jan 11),  how can I print out the dipole moment per molecular for each MD step? For the previous version, it will print out the dipole momnet in the MOLECULAR_DIPOLES.data, but now there is no such file using the following input for the new version.<br>
<br>&FORCE_EVAL<br>  &DFT<br>  &MGRID<br>      CUTOFF 280<br>  &END MGRID<br>    &QS<br>      EPS_DEFAULT 1.0E-10<br>    &END QS<br>    &PRINT<br>     &LOCALIZATION<br>       &LOCALIZE<br>
        &PRINT<br>          &PROGRAM_RUN_INFO<br>            COMMON_ITERATION_LEVELS 3<br>            &EACH<br>            &END EACH<br>          &END PROGRAM_RUN_INFO<br>         &WANNIER_CENTERS<br>
           IONS+CENTERS<br>           FORMAT XMOL<br>         &END WANNIER_CENTERS<br>         &WANNIER_SPREADS<br>          &END WANNIER_SPREADS<br>         &END PRINT<br>          EPS_LOCALIZATION 0.000001<br>
          METHOD  JACOBI<br>        &END LOCALIZE<br>     &END LOCALIZATION<br>    &END PRINT<br>    &SCF<br>      EPS_SCF 1.0E-5<br>      MIXING 0.4<br>      SCF_GUESS ATOMIC<br>    &END SCF<br>    &XC<br>
      &XC_FUNCTIONAL PBE<br><div style="direction: ltr;"><span class="q">      &END XC_FUNCTIONAL<br>     &END XC<br>  &END DFT<br><br>  &SUBSYS<br>    &CELL<br></span></div><div style="direction: ltr;">
      ABC 10 10 10<br></div><div style="direction: ltr;"><span class="q">      UNIT ANGSTROM<br>    &END CELL<br>    &COORD<br></span></div><div style="direction: ltr;">  O        -0.0000674297        0.1210533321       -0.0000000004<br>
  H         0.7657714104       -0.4769788249        0.0000000000<br>  H        -0.7657058810       -0.4772524616        0.0000000000<br>    &END COORD<br></div><div style="direction: ltr;"><span class="q">    &KIND H<br>
      BASIS_SET  DZVP-GTH<br></span></div><div style="direction: ltr;">      POTENTIAL GTH-PBE-q1<br>    &END KIND<br></div><div style="direction: ltr;"><span class="q">    &KIND O<br>      BASIS_SET  DZVP-GTH<br>
</span></div><div style="direction: ltr;">      POTENTIAL GTH-PBE-q6<br></div><div style="direction: ltr;"><span class="q">    &END KIND<br>  &END SUBSYS<br>&END FORCE_EVAL<br>&GLOBAL<br></span></div><div style="direction: ltr;">
  PROGRAM CP2K<br></div><div style="direction: ltr;"><span class="q">  RUN_TYPE MD<br>  PRINT_LEVEL LOW<br>&END GLOBAL<br>&MOTION<br>  &MD<br></span></div>    ENSEMBLE NVE<br>    STEPS 2<br>    TIMESTEP 1.0<br>
    TEMPERATURE 100.0<br>  &END MD<br>&END MOTION<br><br>Thanks,<br>Limin<br>