tddfpt xc section missing
Kit Tang
scott... at gmail.com
Wed Oct 14 06:36:11 UTC 2015
Dear Cp2k user,
im running a tddfpt calculation in cp2k but encountered an error
***********************************************************
*** ERROR in read_dft_control (MODULE cp_control_utils) ***
***********************************************************
*** XC section missing. ***
&GLOBAL
PROJECT tddfpt
RUN_TYPE SPECTRA
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
.......................
&END COORD
&END SUBSYS
&DFT
EXCITATIONS TDDFPT
&TDDFPT
CONVERGENCE 1.0E-005
DIAG_METHOD DAVIDSON
NEV 100
&XC
&XC_FUNCTIONAL 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
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM ON
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END TDDFPT
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 2
CHARGE -1
ROKS ON
&QS
EPS_DEFAULT 1.0E-10
&END QS
&MGRID
NGRIDS 5
CUTOFF 280
REL_CUTOFF 40
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
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
&END DFT
&END FORCE_EVAL
I have tried many dfifferent setting but still cp2k cant locate the XC
functional under TDDFPT section.
Rgds
Alfred
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