[CP2K-user] [CP2K:21012] How to improve energy convergence?

[Hana]

Hello,

I am working on a system consisting of EMIM and NTF2 ions. I am trying to 
perform convergence test on the total energy of the system. Using the GAPW 
method, the energy converges only up to the fourth decimal and this 
convergence happens around a cutoff of 800 Ry. I had read in the forum that 
GAPW is supposed to lower the required cutoff, but there seems to be an 
issue in my case. I would appreciate it if you could take a look and let me 
know about any ways to improve this convergence.

800     -311.670573521991457
700     -311.670595504244886
600     -311.670574077220238
500     -311.670578743875410
440     -311.670607726234607
420     -311.670640376258746
400     -311.670594145176324
380     -311.670596179369568
360     -311.670587449418463

Thank you


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&GLOBAL
  PROJECT sys
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL LOW
&END GLOBAL

&EXT_RESTART
RESTART_FILE_NAME ./sys-1.restart
&END EXT_RESTART

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
    POTENTIAL_FILE_NAME POTENTIAL_UZH
    WFN_RESTART_FILE_NAME ./sys-RESTART.wfn

    &MGRID
      NGRIDS 4
      CUTOFF 800
      REL_CUTOFF 40
    &END MGRID

    &QS
      METHOD GAPW
      EPS_DEFAULT 1.0E-12
      EPS_PGF_ORB 1E-7
    &END QS

    &SCF
        SCF_GUESS RESTART
        MAX_SCF 60
        EPS_SCF 1.0E-8

        &OT
                PRECONDITIONER FULL_ALL
                MINIMIZER DIIS
                LINESEARCH 2PNT
        &END

        &OUTER_SCF
                MAX_SCF 20
                EPS_SCF 1.0E-8
        &END OUTER_SCF

    &END SCF

    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE DFTD3
           REFERENCE_FUNCTIONAL PBE
           PARAMETER_FILE_NAME dftd3.dat
           CALCULATE_C9_TERM T
         &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
    &END XC

    &POISSON
        PERIODIC NONE 
        POISSON_SOLVER WAVELET  
    &END POISSON

  &END DFT

  &SUBSYS
    &CELL
      ABC [Angstrom] 30 30 30
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME sys.xyz
      COORD_FILE_FORMAT XYZ
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY

    &KIND H
      BASIS_SET TZVP-MOLOPT-PBE-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND

    &KIND C
      BASIS_SET TZVP-MOLOPT-PBE-GTH-q4
      POTENTIAL GTH-PBE-q4
    &END KIND

    &KIND N
      BASIS_SET TZVP-MOLOPT-PBE-GTH-q5
      POTENTIAL GTH-PBE-q5
    &END KIND

    &KIND F
      BASIS_SET TZVP-MOLOPT-PBE-GTH-q7
      POTENTIAL GTH-PBE-q7
    &END KIND

    &KIND S
      BASIS_SET TZVP-MOLOPT-PBE-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND

    &KIND O
      BASIS_SET TZVP-MOLOPT-PBE-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND

  &END SUBSYS

&END FORCE_EVAL