wB97X-rV with ADMM

[huy pham]

Dear All,

I am trying to run the single point energy calculation using wB97X(-rV) 
functional. However I got an error and I don't know how to deal with it:
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hfx_admm_utils.F:695 *
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 ===== Routine Calling Stack ===== 

            8 hfx_admm_init
            7 qs_ks_build_kohn_sham_matrix
            6 rebuild_ks_matrix
            5 qs_ks_update_qs_env
            4 scf_env_do_scf_inner_loop
            3 scf_env_do_scf
            2 qs_energies
            1 CP2K

Probably the error is for the initialization with Auxiliary Density Matrix 
Methods. I tried to change different ADMM_PURIFICATION_METHOD but it 
doesn't help.
Could you please give me any suggestion on what I should change in the 
input file?

Thanks,
Huy

Please see the input below (only for wB97X)

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT 
    BASIS_SET_FILE_NAME BASIS_ADMM 
    BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS 

    &MGRID
      CUTOFF 600
    &END MGRID

    &QS
      EPS_DEFAULT 1.0E-13
      EXTRAPOLATION ASPC 
      EXTRAPOLATION_ORDER 2
    &END QS
   
    &AUXILIARY_DENSITY_MATRIX_METHOD
      ADMM_PURIFICATION_METHOD CAUCHY
    &END

    &SCF 
       SCF_GUESS  RESTART 
       EPS_SCF 3.0E-7 
       MAX_SCF 500 
       ADDED_MOS 500 
       CHOLESKY INVERSE 
       &SMEAR  ON 
         METHOD FERMI_DIRAC 
         ELECTRONIC_TEMPERATURE [K] 300 
       &END SMEAR 
       &DIAGONALIZATION 
          ALGORITHM STANDARD 
       &END DIAGONALIZATION
       &MIXING 
           METHOD  DIRECT_P_MIXING
           ALPHA   0.3 
           BETA    1.5 
           NBROYDEN  16 
       &END 

     &END SCF 

   &XC   
     &XC_FUNCTIONAL
        &BECKE97
            PARAMETRIZATION  wB97X-V
            SCALE_X 1.0
            SCALE_C 1.0
        &END 
     &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-7
          SCREEN_ON_INITIAL_P TRUE
        &END
        &MEMORY
          MAX_MEMORY 10000
          EPS_STORAGE_SCALING 0.1
        &END
        &INTERACTION_POTENTIAL
          OMEGA 0.3
          SCALE_LONGRANGE 0.833
          SCALE_COULOMB 0.167
          POTENTIAL_TYPE MIX_CL
          CUTOFF_RADIUS 6.0
          T_C_G_DATA t_c_g.dat
        &END
        FRACTION 0.167
      &END

    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 12.3250085893  12.3250085893  25.0
      ALPHA_BETA_GAMMA 90.0 90.0 120.0
    &END CELL

    &TOPOLOGY
      COORD_FILE_NAME file.xyz
      COORD_FILE_FORMAT XYZ
    &END

    &KIND O
      BASIS_SET DZVP-MOLOPT-GTH
      AUX_FIT_BASIS_SET  FIT3
      POTENTIAL GTH-PBE-q6 
    &END KIND

    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      AUX_FIT_BASIS_SET  FIT3
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      AUX_FIT_BASIS_SET  FIT3
      POTENTIAL GTH-PBE-q4
    &END KIND

  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT WG
  RUN_TYPE ENERGY 
  PRINT_LEVEL medium 
&END GLOBAL


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