[CP2K:695] Re: Problem when adding LOCALIZE section

Matthias Krack matthia... at psi.ch
Wed Feb 13 18:03:11 CET 2008


Limin,

try to add the lines as indicated below by #

 &FORCE_EVAL
  &DFT
  &MGRID
      CUTOFF 280
  &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &PRINT
     #
     &MOLECULAR_STATES
     &END MOLECULAR_STATES
     #
     &LOCALIZATION
       #
       FILENAME name # default is stdout
       MOLECULAR_DIPOLES
       #
       &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
...

Matthias



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