[CP2K-user] How to do a correct TDDFPT

[hamid Mehdipour]

Dear cp2k users,

I am intending to do a tddfpt calculation to get the 10 possible first 
excitations for negatively charged-Nitrogen-vacancy center in diamond. The 
system has negative charge and as a result has got triplet excited states 
as well. Really appreciate it if someone could help me to make the input 
file as it should be.  currently I get the error " XC_DERIV method not 
implemented for GPW-LSD!"

Input file
===================================
&GLOBAL
  PROJECT nvne
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep

   &PROPERTIES
    &TDDFPT
!       RES_ETYPE   triplets
       NSTATES     10            # number of excited states
       MAX_ITER    200           # maximum number of Davidson iterations
       CONVERGENCE [eV] 1.0e-5   # convergence on maximum energy change 
between iterations
       &MGRID
          CUTOFF 300 # separate cutoff for TDDFPT calc
       &END

       RESTART     .TRUE.
       WFN_RESTART_FILE_NAME RESTART.tdwfn

    &END TDDFPT
  &END PROPERTIES

  !&PRINT
  !  &FORCES
  !  &END
  !  &TOTAL_NUMBERS  ON
  !  &END TOTAL_NUMBERS
  !&END PRINT

  &DFT

    UKS .TRUE.
    MULTIPLICITY 3
    CHARGE -1
    &PRINT
      &PDOS SILENT
        COMPONENTS F
        NLUMO  -1
      &END PDOS
      &MO_CUBES
        NLUMO -1
        NHOMO 50
        WRITE_CUBE .FALSE.
        STRIDE 1 1 1
      &END
    &END PRINT

    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    WFN_RESTART_FILE_NAME slg-RESTART.wfn

    &MGRID
      CUTOFF 300
      REL_CUTOFF 60
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-5
      MAX_SCF 300

      !&OT
      !  PRECONDITIONER FULL_ALL
      !  MINIMIZER DIIS
      !&END OT

      ADDED_MOS 30
      !CHOLESKY INVERSE
      !&SMEAR ON
      !  METHOD FERMI_DIRAC
      !  ELECTRONIC_TEMPERATURE [K] 300
      !&END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.5
        BETA  0.5
        NBROYDEN 8
      &END MIXING

    &END SCF

    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
            PARAMETER_FILE_NAME dftd3.dat
            TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF [angstrom] 16
         &END
      &END VDW_POTENTIAL
    &END XC
!    &XC_DERIV COLLOCATE
!    &END XC_DERIV

  &END DFT
  &SUBSYS

    &KIND C
      ELEMENT C
      BASIS_SET ORB DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
      ELEMENT N
      BASIS_SET ORB DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND

    &CELL
      PERIODIC XYZ
      A  7.015032481   0.007230903  -0.007210904
      B  0.007230725   7.015042835  -0.007225784
      C -0.008733070  -0.008757378  10.521451073
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME coord.xyz
      COORD_FILE_FORMAT XYZ
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL


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