[CP2K:2881] Problems of IR and dipole calculation

[Mathieu Salanne]

Hi Ross,

The difference you observe is normal because in CPMD the dipoles are divided by the volume of the cell. About the IR spectrum, how different is it? I am not familiar with the CRAZY method, but I think that your input is correct.

Best wishes,
Mathieu


Le 20 oct. 2010 à 04:04, Ross, Sun a écrit :

> 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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