standard.inp

@SET DATA_PATH   /home/rzk/dev/cp2k_rev16011/cp2k/cp2k/data

&GLOBAL
  PROJECT OT
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS # use Quickstep - electronic structure module of CP2K
  &DFT

    BASIS_SET_FILE_NAME ${DATA_PATH}/BASIS_MOLOPT
    POTENTIAL_FILE_NAME ${DATA_PATH}/POTENTIAL
    
    &POISSON
      POISSON_SOLVER WAVELET
      PERIODIC NONE
    &END POISSON

    &QS
      ALMO_SCF F
      EPS_DEFAULT 1.0E-12 # overall accuracy of the Kohn-Sham matrix build
    &END QS
    
    &ALMO_SCF
      EPS_FILTER                 1.0E-10
      ALMO_ALGORITHM             DIAG
      ALMO_SCF_GUESS             ATOMIC

      &ALMO_OPTIMIZER_DIIS
        MAX_ITER                 100
        EPS_ERROR                1.0E-6
        N_DIIS                   5
      &END ALMO_OPTIMIZER_DIIS
      
      DELOCALIZE_METHOD          FULL_X
      XALMO_R_CUTOFF_FACTOR      1.4
      
      &XALMO_OPTIMIZER_PCG
        MAX_ITER                 100
        EPS_ERROR                1.0E-6
        CONJUGATOR               DAI_YUAN
        LIN_SEARCH_EPS_ERROR     0.1
        LIN_SEARCH_STEP_SIZE_GUESS 0.2
        MAX_ITER_OUTER_LOOP      2
      &END XALMO_OPTIMIZER_PCG
      
    &END ALMO_SCF
    
    &MGRID
      CUTOFF 600
      REL_CUTOFF 50
      NGRIDS 5
    &END MGRID

    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3
            CALCULATE_C9_TERM .TRUE.
            REFERENCE_C9_TERM .TRUE.
            LONG_RANGE_CORRECTION .FALSE.
            PARAMETER_FILE_NAME ${DATA_PATH}/dftd3.dat
            VERBOSE_OUTPUT .FALSE.
            REFERENCE_FUNCTIONAL BLYP
            R_CUTOFF [angstrom] 10.0
            EPS_CN 1.0E-6
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL

    &END XC
  
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 25
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 5
      &END OUTER_SCF
      &OT
        PRECONDITIONER FULL_ALL
      &END OT
    &END SCF

  &END DFT

  &SUBSYS
    &CELL
      PERIODIC NONE
      ABC    25. 25. 25
      MULTIPLE_UNIT_CELL 1 1 1 
    &END CELL
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 1 1
    &END
    
    &COORD
@INCLUDE 'standard.x'
    &END COORD

    &KIND H
      BASIS_SET TZV2P-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET TZV2P-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
  
  &END SUBSYS

&END FORCE_EVAL