dipole moment calculation for smearing condition

[Matt W]

Hi,

I think, for neutral systems, if you are running a slab, then the intensity 
in the non-periodic direction should be OK - make sure you centre the slab 
in the cell. There is no way of reliably getting the in-plane intensities 
atm, to my knowledge.

Whether things are reliable for your charged system, I really do not know. 
In principle the dipole is not so well defined in this case, only the full 
multipole expansion ... but changes in dipole might be OK.

Matt

On Friday, November 25, 2016 at 6:16:19 AM UTC, Chanwoo Noh wrote:
>
> Dear all,
>
> I'm trying to calculate the vibrational spectrum for a periodic metal slab 
> system with the finite electronic temperature smearing option.
> There are two methods for calculating dipole moment in CP2K.
> One is the Berry phase formula method for periodic systems, and the other 
> is the simple operator method for non-periodic systems.
> However, Berry phase formula method is not applicable to the system with 
> smearing option.
> Thus, I used the simple operator option for calculating dipole moment in 
> the periodic system.
> Is it okay that the simple operator method is used for periodic system?
> If it is not, how can I calculate the dipole moment of the periodic system 
> with smearing option?
> Please give me any comment or advice.
>
>
> Chanwoo Noh
>
>
> Following is my input file.
>
> &GLOBAL
>   PROJECT Pt_H3O 
>   RUN_TYPE VIBRATIONAL_ANALYSIS
>   PRINT_LEVEL MEDIUM
>   EXTENDED_FFT_LENGTHS
> &END GLOBAL
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME  BASIS_MOLOPT
>     POTENTIAL_FILE_NAME  GTH_POTENTIALS
>     &PRINT
>         &MOMENTS
>             PERIODIC FALSE 
>         &END
>     &END
>     &MGRID
>       CUTOFF 500
>       REL_CUTOFF 50
>     &END MGRID
>     &QS
>       EPS_DEFAULT 1.0E-14
>     &END QS
>
>     CHARGE 1
>     MULTIPLICITY 1 
>
>     &SCF
>       SCF_GUESS RESTART
>       MAX_SCF   500
>       EPS_SCF   5.0E-7
>       ADDED_MOS 500
>       CHOLESKY INVERSE 
>       &SMEAR ON
>           METHOD FERMI_DIRAC
>           ELECTRONIC_TEMPERATURE [K] 300
>       &END SMEAR
>       &DIAGONALIZATION
>           ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING
>           METHOD BROYDEN_MIXING
>           ALPHA 0.1
>           BETA 1.5
>           NBROYDEN 8
>       &END
>
>       &PRINT
>           &RESTART
>               &EACH
>                   QS_SCF 0
>                   GEO_OPT 1
>               &END
>               ADD_LAST NUMERIC
>               FILENAME RESTART
>           &END
>           &RESTART_HISTORY OFF
>           &END
>       &END
>     &END SCF
>
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>
>       &vdW_POTENTIAL
>           POTENTIAL_TYPE PAIR_POTENTIAL
>           &PAIR_POTENTIAL
>               TYPE DFTD3
>               CALCULATE_C9_TERM .TRUE.
>               PARAMETER_FILE_NAME dftd3.dat
>               REFERENCE_FUNCTIONAL PBE
>               R_CUTOFF [angstrom] 10.0
>           &END PAIR_POTENTIAL
>       &END vdW_POTENTIAL
>
>     &END XC
>   &END DFT
>
>   &SUBSYS
>     &KIND Pt
>       ELEMENT Pt
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q18
>     &END KIND
>     &KIND H
>       ELEMENT H
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>     &KIND O
>       ELEMENT O
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     
>  
>     &CELL
>       A     16.752000000    0.000000000    0.000000000
>       B     8.376000000    14.50766000    0.000000000
>       C     0.000000000    0.000000000    70.00000000
>     &END CELL
>     &TOPOLOGY
>         COORD_FILE_NAME     Pt_H3O.xyz
>         COORD_FILE_FORMAT   XYZ
>     &END TOPOLOGY
>   &END SUBSYS
>   &PRINT
>     &TOTAL_NUMBERS  ON
>     &END TOTAL_NUMBERS
>   &END PRINT
> &END FORCE_EVAL
>
> &MOTION
>     &GEO_OPT
>         OPTIMIZER   LBFGS
>         MAX_FORCE   0.00005
>         MAX_ITER    1600
>     &END
>     &CONSTRAINT
>         &FIXED_ATOMS
>             COMPONENTS_TO_FIX XYZ
>             LIST 1..144
>         &END
>     &END
> &END MOTION
>
> &VIBRATIONAL_ANALYSIS
>
>     INTENSITIES
>     NPROC_REP 72 
>     DX 0.001
>     &PRINT
>         &PROGRAM_RUN_INFO ON
>         &END
>     &END
>
> &END
>
>
>
>
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