molecular dipole moment
Kit Tang
scott... at gmail.com
Sun Jan 10 11:19:59 UTC 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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