[CP2K-user] SCAN functional implementation in cp2k

[edin14042]

Dear CP2K experts,

I'm having difficulties implementing the SCAN functional in cp2k (4.1 
version). I included a &LIBXC subsection for a SCAN functional, but I keep 
getting an error message saying that I have a wrong keyword for the name of 
functional. 
Below is the entire input file that I tried to run. Is &LIBXC feature not 
supported in 4.1 version? or is it just a SCAN functional? Any feedbacks 
would be greatly appreciated. Thanks!


&GLOBAL
  PROJECT WATER
  RUN_TYPE ENERGY
  IOLEVEL  LOW 
&END GLOBAL

&FORCE_EVAL
  
  METHOD Quickstep

  &DFT
    
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS

    &MGRID
       CUTOFF 1200
       REL_CUTOFF 80
       NGRIDS 5
    &END

    &QS
      EPS_DEFAULT 1.0E-18
      WF_INTERPOLATION ASPC
    &END QS

    &SCF                           
   
      SCF_GUESS RESTART
      MAX_SCF 4000
      EPS_SCF 1.0E-7

      ADDED_MOS 400
      CHOLESKY OFF
      &SMEAR ON
        METHOD energy_window
        WINDOW_SIZE 0.02
      &END SMEAR
     &DIAGONALIZATION 
          ALGORITHM STANDARD 
     &END DIAGONALIZATION 
     &MIXING 
          METHOD DIRECT_P_MIXING
          ALPHA   0.1 
          BETA    1.5 
          NBROYDEN  8 
     &END 

      &PRINT
        &RESTART
          &EACH
            MD 0
          &END
        &END RESTART
      &END PRINT
   &END SCF

    &XC
      &XC_FUNCTIONAL
        &LIBXC
          FUNCTIONAL MGGA_X_SCAN
        &END LIBXC
      &END XC_FUNCTIONAL

     &VDW_POTENTIAL
         POTENTIAL_TYPE PAIR_POTENTIAL           
         &PAIR_POTENTIAL
            TYPE DFTD3
            PARAMETER_FILE_NAME  dftd3.dat     
            R_CUTOFF 15
            CALCULATE_C9_TERM .TRUE.
            REFERENCE_C9_TERM .TRUE.
            LONG_RANGE_CORRECTION .TRUE.
            VERBOSE_OUTPUT .TRUE.
            D3_SCALING 1.0 1.324 0.000
         &END PAIR_POTENTIAL
     &END 

      &XC_GRID
         XC_DERIV NN50_SMOOTH
      &END XC_GRID
    &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 structure.xyz
      COORD_FILE_FORMAT XYZ
      &CENTER_COORDINATES
      &END
    &END

    &KIND H                              
      BASIS_SET aug-QZV3P-GTH
      POTENTIAL GTH-PBE-q1             
    &END KIND

    &KIND O
      BASIS_SET aug-QZV3P-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND

    &KIND C
      BASIS_SET aug-QZV3P-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND

  &END SUBSYS

&END FORCE_EVAL

&MOTION
  &GEO_OPT
    MAX_ITER 2000
    RMS_FORCE 1.0E-6
    MAX_FORCE 3.0E-6
    RMS_DR 1.0E-5
    MAX_DR 3.0E-5
  &END
&END

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