[CP2K-user] [CP2K:18547] Cutoff convergence for SCAN functional

[Rajorshi Chattopadhyay]

Dear all,

I am trying to do cutoff convergence with the SCAN functional in a aqueous
H2O-H2SO4 system. I need an energy convergence of 10**-6 Ha or lower.
However, I find that even at a cutoff of 4000Ry (REL_CUTOFF:60), energy
convergence is only 10**-4 Ha. The input script is as follows:

&GLOBAL

    PROJECT Sulphate_amb_dens

    RUN_TYPE ENERGY_FORCE

    PRINT_LEVEL MEDIUM

&END GLOBAL

&FORCE_EVAL

&DFT

      MULTIPLICITY 1

      BASIS_SET_FILE_NAME ./BASIS_MOLOPT

      POTENTIAL_FILE_NAME ./SCAN_POTENTIALS

  &MGRID

      CUTOFF 3800

      REL_CUTOFF 60

      NGRIDS 4

  &END MGRID

  &SCF

     SCF_GUESS ATOMIC

     MAX_SCF 3000

     EPS_SCF 1.00000000E-007

     &OT

        MINIMIZER DIIS

        PRECONDITIONER FULL_SINGLE_INVERSE

     &END OT

  &END SCF

  &XC

     &XC_FUNCTIONAL

         &LIBXC

          FUNCTIONAL MGGA_X_SCAN

         &END LIBXC

         &LIBXC

           FUNCTIONAL MGGA_C_SCAN

           &END LIBXC

     &END XC_FUNCTIONAL

    &END XC

   &END DFT

  &SUBSYS

    &TOPOLOGY

     &CENTER_COORDINATES TRUE

     &END CENTER_COORDINATES

    &END TOPOLOGY


    &CELL

       ABC 12.32 12.32 12.32

       PERIODIC XYZ

    &END CELL

    &COORD

      @include ../coord_eql

   &END COORD

   &KIND H

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-SCAN-q1

   &END

   &KIND O

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-SCAN-q6

   &END

  &KIND S

      BASIS_SET DZVP-MOLOPT-GTH

      POTENTIAL GTH-SCAN-q6

   &END


  &END SUBSYS

 &END FORCE_EVAL


I use the pseudopotentials provided by Dr. Joerg Hutter in his github.

Am I missing something in the input script ? Is it possible to achieve such
tight energy convergences using SCAN the functional?

I thank you in advance for your help/suggestions.

-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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