Problems of IR and dipole calculation

Ross, Sun sunshou... at yahoo.com.cn
Wed Oct 20 04:04:59 CEST 2010


Hi everybody,
I calculated MOMENTS and TOTAL_DIPOLE of a small molecularwith berry
phase. However, the results are different from that of calculated with
CPMD, in fact, the Dipoles (~1.0E+02) calculated with cp2k is much
bigger than the dipoles (~1.0E-05) calculated with CPMD. Does anyone
know why? And the calculated IR spectrum is also different from the
results from CPMD. Does anyone know the resons?

Here is part of my setting:
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
    &END POISSON

    &MGRID
      CUTOFF 400
      NGRIDS 4
      REL_CUTOFF 40
    &END MGRID

    &QS
      EPS_DEFAULT 1.0E-13
      EPS_GVG 1.0E-7
      EPS_PGF_ORB 1.0E-7
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 4
    &END QS

    &SCF
      EPS_SCF 1.0E-7
      MAX_SCF 100
      EPS_SCF_HIST 1.0E-7
      SCF_GUESS history_restart
       &OT T
         MINIMIZER DIIS
         N_DIIS 4
         PRECONDITIONER FULL_ALL
         ENERGY_GAP 0.001
         EPS_IRAC 1.0E-7
         STEPSIZE 0.1
       &END OT

       &OUTER_SCF ON
         EPS_SCF 1.0E-7
         MAX_SCF 100
         STEP_SIZE 0.1
         EXTRAPOLATION_ORDER 4
         OPTIMIZER DIIS
       &END OUTER_SCF

      &PRINT
          &RESTART_HISTORY
            FILENAME =Dipole_RESTART_HISTORY.wfn
            ADD_LAST NUMERIC
            BACKUP_COPIES 7
            &EACH
                __ROOT__ 1
                MD 1
                QS_SCF 0
            &END EACH
          &END RESTART_HISTORY
      &END PRINT
    &END SCF

    &LOCALIZE T
        EPS_LOCALIZATION 1.0E-4
        EPS_OCCUPATION 1.E-6
        OPERATOR  BERRY
        METHOD    CRAZY
        MAX_ITER 2000
        MAX_CRAZY_ANGLE 0.05
    &END LOCALIZE

    &PRINT
      &MOMENTS ON
         COMMON_ITERATION_LEVELS 20000
         FILENAME ./MOMENTS
         ADD_LAST NUMERIC
         PERIODIC FALSE
         REFERENCE COAC
          &EACH 1
          &END
      &END MOMENTS
        &LOCALIZATION ON
            &TOTAL_DIPOLE
                COMMON_ITERATION_LEVELS 20000
                FILENAME ./TOTAL_DIPOLE.dat
                ADD_LAST NUMERIC
                PERIODIC   FALSE
                REFERENCE  COAC
                &EACH 1
                &END
            &END TOTAL_DIPOLE
            &MOLECULAR_DIPOLES
                COMMON_ITERATION_LEVELS 20000
                FILENAME ./MOLECULAR_DIPOLES.dat
                ADD_LAST NUMERIC
                PERIODIC   FALSE
                REFERENCE  COAC
                &EACH 1
                &END
            &END MOLECULAR_DIPOLES
        &END LOCALIZATION
    &END PRINT

Is there are something wrong of my input file?
Thanks in advance.



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