molecular dipole moment

Kit Tang scott... at gmail.com
Sun Jan 10 12:19:59 CET 2016


Dear CP2K experts,

I am trying to calculate the dipole moment of a molecule but i cannot get 
any data for dipole moment. Hope to get some comments from this group.
Below is my input file setting.
The calculation ran without generating the dipole moment containing file.


&GLOBAL
  PROJECT dipole
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
        METHOD Quickstep
        &DFT
                BASIS_SET_FILE_NAME 
 /share/apps/cp2k/cp2k-2.6.1/data/BASIS_MOLOPT
                POTENTIAL_FILE_NAME 
 /share/apps/cp2k/cp2k-2.6.1/data/GTH_POTENTIALS
                MULTIPLICITY 1
                CHARGE 1
                &QS
                        EPS_DEFAULT 1.0E-10
                &END QS
                &MGRID
                        NGRIDS 5
                        CUTOFF 280
                        REL_CUTOFF 40
                &END MGRID
                &XC
                        &XC_FUNCTIONAL PBE
                          &PBE
                           PARAMETRIZATION REVPBE
                          &END PBE
                        &END XC_FUNCTIONAL
                        &VDW_POTENTIAL
                          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
                          &PAIR_POTENTIAL
                            TYPE DFTD3(BJ)
                            PARAMETER_FILE_NAME 
/share/apps/cp2k/cp2k-2.6.1/data/dftd3.dat
                            D3BJ_SCALING 1.000 0.5238 2.3550 3.5016
                            CALCULATE_C9_TERM OFF
                          &END PAIR_POTENTIAL
                        &END VDW_POTENTIAL
                &END XC
                &SCF
                        SCF_GUESS RESTART
                        EPS_SCF 5.0E-6
                        MAX_SCF 100
                        &OT ON
                                MINIMIZER DIIS
                                ROTATION ON
                        &END OT
                        &MIXING T
                                METHOD BROYDEN_MIXING
                                ALPHA 0.4
                                NBROYDEN 8
                        &END MIXING
                &END SCF
                &POISSON
                        PERIODIC NONE
                        POISSON_SOLVER MT
                &END POISSON
                &LOCALIZE T
                        EPS_LOCALIZATION 1.0E-4
                        EPS_OCCUPATION 1.E-6
                        OPERATOR  BERRY
                        METHOD    CRAZY
                        MAX_ITER 2000
                        MAX_CRAZY_ANGLE 0.05
                        &PRINT
                                &MOLECULAR_DIPOLES HIGH
                                ADD_LAST NUMERIC
                                PERIODIC TRUE
                                REFERENCE COM
                                FILENAME =dipole-printout
                                &END MOLECULAR_DIPOLES
                        &END PRINT
                &END LOCALIZE
        &END DFT
&END FORCE_EVAL

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