[CP2K-user] M06-2X TDDFPT - derivatives larger than 1 not implemented or checked

[mdsi...@gmail.com]

Hello,

I am trying to calculation the UV-Vis spectrum of water using M06-2X and 
I'm getting the error: "derivatives larger than 1 not implemented or 
checked"

My input is attached.

Anyone got any ideas?

Thanks,
Stacey

***************************************************************************
@SET COORD_FILENAME water.xyz

&GLOBAL
  PROJECT h20_tddft
  RUN_TYPE energy
  PRINT_LEVEL low
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep

  &PROPERTIES
    &TDDFPT
       NSTATES 25
       MAX_ITER 100
       CONVERGENCE [eV] 1.0e-4
&XC
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL MGGA_C_M06_2X
&END LIBXC
&LIBXC
FUNCTIONAL HYB_MGGA_X_M06_2X 
&END LIBXC
&END XC_FUNCTIONAL
&HF
FRACTION 0.54
&SCREENING
EPS_SCHWARZ 1.0E-10
&END SCREENING
&MEMORY
MAX_MEMORY 1000
EPS_STORAGE_SCALING 0.1
&END MEMORY
&INTERACTION_POTENTIAL
POTENTIAL_TYPE COULOMB
&END INTERACTION_POTENTIAL
&END HF
&END XC
    &END TDDFPT
  &END PROPERTIES

  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME PBE0_POTENTIAL

    &MGRID
  NGRIDS 5
      CUTOFF 400
  REL_CUTOFF 60
    &END MGRID

    &QS
      METHOD gpw
    &END QS

    &SCF
      MAX_SCF 30
      EPS_SCF 1e-8
      SCF_GUESS atomic
    &END SCF

    &POISSON
       PERIODIC none
       POISSON_SOLVER wavelet
    &END POISSON
 
&XC
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL MGGA_C_M06_2X
&END LIBXC
&LIBXC
FUNCTIONAL HYB_MGGA_X_M06_2X 
&END LIBXC
&END XC_FUNCTIONAL
&HF
FRACTION 0.54
&SCREENING
EPS_SCHWARZ 1.0E-10
&END SCREENING
&MEMORY
MAX_MEMORY 1000
EPS_STORAGE_SCALING 0.1
&END MEMORY
&INTERACTION_POTENTIAL
POTENTIAL_TYPE COULOMB
&END INTERACTION_POTENTIAL
&END HF
&END XC
  &END DFT

&SUBSYS
&CELL
ABC 10.0 10.0 10.0
ALPHA_BETA_GAMMA 90.000 90.000 90.000
PERIODIC NONE
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ${COORD_FILENAME}
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY

&KIND H
ELEMENT H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE0
&END KIND

&KIND O
ELEMENT O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PBE0
&END KIND
&END SUBSYS
&END FORCE_EVAL

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