[CP2K-user] [CP2K:20156] HSE06 with periodic systems

[Nóra Kovács]

Dear cp2k community,

I have been using the cp2k.9.1 version and I want to use for a periodic 
solid HSE06, but no matter what cutoff parameter I put in the input file it 
gives the same error:
*** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation 
     ***
 *** requested with use of a truncated or shortrange potential. The cutoff 
***
 *** radius is larger than half the minimal cell dimension. This may lead 
 ***
 *** to unphysical total energies. Reduce the cutoff radius in order to 
   ***
 *** avoid possible problems.

Can someone tell me if is it a problem with the cp2k version or I have some 
mistakes in my input file?

Thank you for your help!

This is my input file:
&GLOBAL
  PROJECT 32_hse06
  RUN_TYPE ENERGY
  PREFERRED_DIAG_LIBRARY SL
  PRINT_LEVEL medium
&END GLOBAL


&FORCE_EVAL
  METHOD Quickstep

&DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    BASIS_SET_FILE_NAME BASIS_ADMM
    BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
    LSD
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    WFN_RESTART_FILE_NAME pbe_standard-RESTART.wfn
    SURFACE_DIPOLE_CORRECTION .TRUE.
    &MGRID
      CUTOFF 250
    &END MGRID

    &QS
      METHOD GPW
      EPS_FILTER_MATRIX 0.0e0
      EPS_DEFAULT 1.0E-17
      EPS_PGF_ORB 1.0E-30
    &END QS

    &POISSON
       PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
       PSOLVER PERIODIC #The way to solve Poisson equation
    &END POISSON

    &AUXILIARY_DENSITY_MATRIX_METHOD
            METHOD BASIS_PROJECTION
            ADMM_PURIFICATION_METHOD MO_DIAG
            !EXCH_CORRECTION_FUNC PBEX
    &END AUXILIARY_DENSITY_MATRIX_METHOD

    &SCF
      SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file 
as initial guess
      MAX_SCF   500
      EPS_SCF   5.0E-5
      CHOLESKY INVERSE

      &OT .TRUE.
      &END OT

    &END SCF

    &PRINT
       &MO_CUBES
           WRITE_CUBE F
           NHOMO 1
           NLUMO 1
       &END MO_CUBES
    &END PRINT

    &XC
      &HF
        FRACTION 0.25
        &INTERACTION_POTENTIAL
          OMEGA 0.11
          POTENTIAL_TYPE SHORTRANGE
          CUTOFF_RADIUS 7.0
        &END INTERACTION_POTENTIAL
        &MEMORY
          EPS_STORAGE_SCALING 0.1
          MAX_MEMORY 900
        &END MEMORY
        &SCREENING
          EPS_SCHWARZ 1.0E-6
          SCREEN_ON_INITIAL_P FALSE
        &END SCREENING
      &END HF
      &XC_FUNCTIONAL
        &PBE
          SCALE_C 1.0
          SCALE_X 0.0
        &END PBE
        &XWPBE
          OMEGA 0.11
          SCALE_X -0.25
          SCALE_X0 1.0
        &END XWPBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &KIND W
            POTENTIAL GTH-PBE
           ! POTENTIAL_TYPE GTH
            BASIS_SET DZVP-MOLOPT-SR-GTH
            BASIS_SET AUX_FIT cFIT10
    &END KIND
    &KIND Nb
            POTENTIAL GTH-PBE
           ! POTENTIAL_TYPE GTH
            BASIS_SET  DZVP-MOLOPT-SR-GTH
            BASIS_SET AUX_FIT cFIT10
    &END KIND
    &KIND O
            BASIS_SET TZV2P-MOLOPT-GTH
            BASIS_SET AUX_FIT SZV-MOLOPT-GTH
            POTENTIAL GTH-PBE
            !POTENTIAL_TYPE GTH
    &END KIND
    &KIND Li
            BASIS_SET GTH-def2-QZVP
            BASIS_SET AUX_FIT cFIT4
            POTENTIAL GTH-PBE
    &END KIND
    &CELL
      A     18.79885064 0.0000000000000000 0.0000000000000000
      B     0.0000000000000000  18.79885064 0.0000000000000000
      C     0.0000000000000000 0.0000000000000000 42.63355178
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY
        COORD_FILE_NAME     prst_32.xyz
        COORD_FILE_FORMAT   XYZ
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL

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