[CP2K:2881] Problems of IR and dipole calculation

Mathieu Salanne mathieu... at upmc.fr
Wed Oct 20 07:05:17 CEST 2010


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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