tddfpt xc section missing

Kit Tang scott... at gmail.com
Wed Oct 14 08:36:11 CEST 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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