[CP2K-user] HFX EPS warning

[Sun Geng]

Dear CP2K users,
I am using CP2K/ADMM method to optimize a slab structure with positive
change +1.
The structure has been optimized with PBE functional, and hence the
ADMM method starts with converged PBE functional.
However, I constantly encountered follow warnings (Below), and the SCF
for ADMM/HSE06 is unstable, and never converge.

I did not set EPS_FILTER_MATRIX, and I tried to decrease EPS_PGF_ORB
to 1E-20, but the warning still persists.

I also tried to use OT method, but the SCF did not converge either.

Are there any suggestions for improving the SCF convergence?
Thank you very much in advance,
Best,
Geng



*** WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is not  ***
 *** 100% occupied. This may result in incorrect Hartree-Fock results. Try ***
 *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For  ***
 *** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning    ***

Here is the input file:

&FORCE_EVAL
   &DFT
      CHARGE 1
      UKS
      BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
      BASIS_SET_FILE_NAME BASIS_MOLOPT
      BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
      BASIS_SET_FILE_NAME BASIS_ADMM
      POTENTIAL_FILE_NAME GTH_POTENTIALS
      WFN_RESTART_FILE_NAME cp2k-pbe-RESTART.wfn
      &MGRID
         CUTOFF 320
         COMMENSURATE
      &END MGRID
      &QS
         EXTRAPOLATION PS
         EXTRAPOLATION_ORDER 3
         EPS_DEFAULT  1.0E-11
         EPS_PGF_ORB  1.0E-14
      &END QS
      &SCF
         SCF_GUESS RESTART
         EPS_SCF 1.0E-7
         MAX_SCF 300
         ADDED_MOS 200 200
         &DIAGONALIZATION
            ALGORITHM STANDARD
         &END DIAGONALIZATION
         &SMEAR  ON
            METHOD FERMI_DIRAC
            ELECTRONIC_TEMPERATURE [K] 1000
         &END SMEAR
         &MIXING
            METHOD BROYDEN_MIXING
            ALPHA 0.1
            BETA 3.0
            NBROYDEN 15
         &END MIXING
      &END SCF
      &XC
         &VDW_POTENTIAL                            ! ... dispersion interactions
            POTENTIAL_TYPE PAIR_POTENTIAL
            &PAIR_POTENTIAL
               TYPE DFTD3                          ! computed with the
DFTD3 method
               REFERENCE_FUNCTIONAL PBE
               ! that requires the following parameters (in external
file, specified here)
               PARAMETER_FILE_NAME ./dftd3.dat
               R_CUTOFF 15                         ! cutoff raddius
for the dispersion interactions
            &END PAIR_POTENTIAL
        &END
        &XC_FUNCTIONAL
          &PBE
            SCALE_X 0.0
            SCALE_C 1.0
          &END PBE
          &XWPBE
            SCALE_X -0.25
            SCALE_X0 1.0
            OMEGA 0.11
          &END XWPBE
        &END XC_FUNCTIONAL
        &HF
          &SCREENING
            EPS_SCHWARZ 1.0E-6
            SCREEN_ON_INITIAL_P T
            EPS_SCHWARZ_FORCES 1.0E-4
            SCREEN_P_FORCES T
          &END SCREENING
          &INTERACTION_POTENTIAL
            POTENTIAL_TYPE SHORTRANGE
            OMEGA 0.11
          &END INTERACTION_POTENTIAL
          &MEMORY
            MAX_MEMORY  2400
            EPS_STORAGE_SCALING 0.1
          &END MEMORY
          FRACTION 0.25
        &END HF
      &END XC
      &AUXILIARY_DENSITY_MATRIX_METHOD
          METHOD BASIS_PROJECTION
          ADMM_PURIFICATION_METHOD NONE
      &END AUXILIARY_DENSITY_MATRIX_METHOD
   &END DFT
   &SUBSYS
      &KIND H
         BASIS_SET DZVP-MOLOPT-SR-GTH-q1
         BASIS_SET AUX_FIT cFIT3
         POTENTIAL GTH-PBE-q1
      &END KIND
      &KIND O
         BASIS_SET DZVP-MOLOPT-SR-GTH-q6
         BASIS_SET AUX_FIT cpFIT3
         POTENTIAL GTH-PBE-q6
      &END KIND
      &KIND C
         BASIS_SET DZVP-MOLOPT-SR-GTH-q4
         BASIS_SET AUX_FIT cpFIT3
         POTENTIAL GTH-PBE-q4
      &END KIND
      &KIND W
         BASIS_SET DZVP-MOLOPT-SR-GTH-q14
         BASIS_SET AUX_FIT cFIT13
         POTENTIAL GTH-PBE-q14
      &END KIND
      &KIND P
         BASIS_SET DZVP-MOLOPT-SR-GTH-q5
         BASIS_SET AUX_FIT cFIT3
         POTENTIAL GTH-PBE-q5
      &END KIND
      &KIND Ag
         BASIS_SET DZVP-MOLOPT-SR-GTH-q11
         BASIS_SET AUX_FIT cFIT12
         POTENTIAL GTH-PBE-q11
      &END KIND
      &KIND Ti
         BASIS_SET DZVP-MOLOPT-SR-GTH-q12
         BASIS_SET AUX_FIT cFIT13
         POTENTIAL GTH-PBE-q12
         !&DFT_PLUS_U
         !   L 2
         !   U_MINUS_J [eV] 7.0
         !&END DFT_PLUS_U
      &END KIND
      &CELL
         PERIODIC XYZ
         ABC 17.0611 12.064  80.4943
         ALPHA_BETA_GAMMA 90 90 90
      &END CELL
      &TOPOLOGY
         COORD_FILE_FORMAT XYZ
         COORD_FILE_NAME pbe_q1_optimized.xyz
      &END
   &END SUBSYS
&END FORCE_EVAL
&GLOBAL
   PROJECT cp2k-hse06-opt
   PRINT_LEVEL MEDIUM
   PREFERRED_DIAG_LIBRARY  ELPA
   RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_ITER 2000
    OPTIMIZER BFGS
  &END GEO_OPT
  &PRINT
     &TRAJECTORY
         FILENAME structure_opt_charge1_hse06
         &EACH
            QS_SCF -1
            GEO_OPT 1
         &END
     &END
  &END
&END MOTION