[CP2K-user] Unphysical behavior of water with SCAN XC + D3

Giuseppe Cassone 87ca... at gmail.com
Wed Feb 5 08:46:11 UTC 2020


Dear all,

I'm simulating the behavior of bulk liquid water with the SCAN XC 
functional in absence and in presence of different 
dispersion corrections. I'm using cp2k 6.1 with libxc 4.0.0. I've noticed 
that the behavior of water is completely
not physical when I employ Grimme's D3 dispersion corrections with BJ 
damping by exploiting BLYP as a reference
functional. Which reference functional can be used to treat D3 dispersion 
interactions in conjunction with the SCAN XC 
functional? Please find in the following the input file. 

Many thanks in advance, 
Giuseppe


&GLOBAL
   PRINT_LEVEL LOW
   PROJECT_NAME water
   RUN_TYPE MD
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    CHARGE 0
    BASIS_SET_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/GTH_POTENTIALS
    &MGRID
      NGRIDS 5
      CUTOFF 400
      REL_CUTOFF 60
    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 5e-7
      MAX_SCF 2000
      &OT  T
         ALGORITHM  IRAC
!         MIXED_PRECISION  T
         MINIMIZER  DIIS
       &END OT
      SCF_GUESS restart
    &END SCF

    &XC
      DENSITY_CUTOFF 1.0e-9
      DENSITY_SMOOTH_CUTOFF_RANGE 0
      FUNCTIONAL_ROUTINE NEW

 &XC_FUNCTIONAL
        &LIBXC
          FUNCTIONAL MGGA_X_SCAN
        &END LIBXC
        &LIBXC
          FUNCTIONAL MGGA_C_SCAN
        &END LIBXC
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV NN50_SMOOTH
        XC_SMOOTH_RHO NONE
      &END XC_GRID

      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            TYPE DFTD3(BJ)
            PARAMETER_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/dftd3.dat
            REFERENCE_FUNCTIONAL BLYP
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL

    &END XC
  &END DFT

  &SUBSYS
  &CELL
     ABC 15.8122 15.8122 15.8122
      PERIODIC XYZ
  &END
  &TOPOLOGY
     COORD_FILE_FORMAT XYZ
     COORD_FILE_NAME conf_20ps.xyz
 &END
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q1
    &END
    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q6
    &END
  &END SUBSYS
&END
&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    OPTIMIZER lbfgs
  &END GEO_OPT

ENSEMBLE NVT
   TEMPERATURE [K] 350
   TIMESTEP [fs] 0.5
   STEPS 20000
&THERMOSTAT
 TYPE CSVR
  &CSVR
   TIMECON 10
  &END
&END
&END
 &PRINT
   &TRAJECTORY
     &EACH
       MD 2
     &END EACH
   &END TRAJECTORY
   &VELOCITIES OFF
   &END VELOCITIES
   &FORCES OFF
   &END FORCES
   &RESTART
     &EACH
       MD 1
     &END EACH
   &END RESTART
  &END PRINT
&END MOTION

     
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