[CP2K:694] Re: Problem when adding LOCALIZE section

[lmliu]

Dear All,

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.

&FORCE_EVAL
 &DFT
 &MGRID
     CUTOFF 280
 &END MGRID
   &QS
     EPS_DEFAULT 1.0E-10
   &END QS
   &PRINT
    &LOCALIZATION
      &LOCALIZE
       &PRINT
         &PROGRAM_RUN_INFO
           COMMON_ITERATION_LEVELS 3
           &EACH
           &END EACH
         &END PROGRAM_RUN_INFO
        &WANNIER_CENTERS
          IONS+CENTERS
          FORMAT XMOL
        &END WANNIER_CENTERS
        &WANNIER_SPREADS
         &END WANNIER_SPREADS
        &END PRINT
         EPS_LOCALIZATION 0.000001
         METHOD  JACOBI
       &END LOCALIZE
    &END LOCALIZATION
   &END PRINT
   &SCF
     EPS_SCF 1.0E-5
     MIXING 0.4
     SCF_GUESS ATOMIC
   &END SCF
   &XC
     &XC_FUNCTIONAL PBE
     &END XC_FUNCTIONAL
    &END XC
 &END DFT

 &SUBSYS
   &CELL
     ABC 10 10 10
     UNIT ANGSTROM
   &END CELL
   &COORD
 O        -0.0000674297        0.1210533321       -0.0000000004
 H         0.7657714104       -0.4769788249        0.0000000000
 H        -0.7657058810       -0.4772524616        0.0000000000
   &END COORD
   &KIND H
     BASIS_SET  DZVP-GTH
     POTENTIAL GTH-PBE-q1
   &END KIND
   &KIND O
     BASIS_SET  DZVP-GTH
     POTENTIAL GTH-PBE-q6
   &END KIND
 &END SUBSYS
&END FORCE_EVAL
&GLOBAL
 PROGRAM CP2K
 RUN_TYPE MD
 PRINT_LEVEL LOW
&END GLOBAL
&MOTION
 &MD
   ENSEMBLE NVE
   STEPS 2
   TIMESTEP 1.0
   TEMPERATURE 100.0
 &END MD
&END MOTION

Thanks,
Limin
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