Problem when adding LOCALIZE section

lml... at gmail.com lml... at gmail.com
Wed Feb 13 15:17:47 UTC 2008


Dear All,

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 320
  &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &PRINT
     &LOCALIZATION
       &LOCALIZE
        &PRINT
          &PROGRAM_RUN_INFO
            COMMON_ITERATION_LEVELS 3
            &EACH
            &END EACH
          &END PROGRAM_RUN_INFO
         &WANNIER_CENTERS
&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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