dipole moment calculation for smearing condition

Chanwoo Noh eric... at gmail.com
Fri Nov 25 07:16:19 CET 2016


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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