[CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION

[Krack Matthias (PSI)]

Hi Jiajia

Did you validate your setup successfully for the corresponding NiO bulk system, before trying a surface system?

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of jiaj... at gmail.com
Sent: Montag, 25. März 2019 04:09
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11478] SCF not convergence with DIAGONALIZATION

Hi CP2K users,

I have been trying to do geo_opt calculation for NiO surface, but SCF has not converge. I use follow input :

&GLOBAL
  PROJECT   Ni
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS

  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    SURFACE_DIPOLE_CORRECTION T
    UKS T
    CHARGE 0
    PLUS_U_METHOD Mulliken
    MULTIPLICITY 1

    &MGRID
      NGRIDS 4
      CUTOFF 700
      REL_CUTOFF 60
    &END MGRID

    &POISSON
      PERIODIC XYZ
    &END POISSON

    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF   1.0E-5
      MAX_SCF   200

      ADDED_MOS 300
      CHOLESKY  INVERSE
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
        EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.05
        NBROYDEN 8
      &END MIXING
      &OUTER_SCF
        EPS_SCF 1.0E-4
        MAX_SCF 1
      &END OUTER_SCF
    &END SCF

    &XC
      &XC_FUNCTIONAL
        &PBE
          PARAMETRIZATION ORIG
        &END PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE DFTD3
           PARAMETER_FILE_NAME ./dftd3.dat
           REFERENCE_FUNCTIONAL PBE
           CALCULATE_C9_TERM T
         &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC

    &PRINT
      &PDOS
        NLUMO -1
         &LDOS
          LIST 1..200
         &END LDOS
      &END
      &MO
        EIGENVALUES TRUE
        EIGENVECTORS TRUE
        FILENAME MO
        &EACH
          QS_SCF 0
        &END EACH
      &END MO
      &PLUS_U on
       &EACH
        QS_SCF 1
       &END EACH
     &END PLUS_U
    &END PRINT
  &END DFT

  &SUBSYS
    &CELL
      ABC 14.7375 14.7375 36.2526
      ALPHA_BETA_GAMMA 90.0000 90.0000 90.0000
      PERIODIC XYZ
    &END CELL

    &KIND Ni1
      ELEMENT Ni
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
      &DFT_PLUS_U
        U_MINUS_J [eV] 1.0
        L 2
      &END DFT_PLUS_U
       &BS
        &ALPHA
          NEL  2  -2
          L    2   0
          N    3   4
        &END ALPHA
        &BETA
          NEL -2  -2
          L    2   0
          N    3   4
        &END BETA
      &END BS
    &END KIND

    &KIND Ni2
      ELEMENT Ni
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
      &DFT_PLUS_U
        U_MINUS_J [eV] 1.0
        L 2
      &END DFT_PLUS_U
      &BS
        &ALPHA
          NEL -2  -2
          L    2   0
          N    3   4
        &END ALPHA
        &BETA
          NEL  2  -2
          L    2   0
          N    3   4
       &END BETA
      &END BS
    &END KIND

     &KIND O
       ELEMENT O
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE
       &BS
         &ALPHA
          N    2
          L    1
          NEL +2
         &END ALPHA
         &BETA
          N    2
          L    1
          NEL +2
         &END BETA
      &END BS
     &END KIND

     &TOPOLOGY
       COORD_FILE_FORMAT XYZ
       COORD_FILE_NAME  Ni_surface.xyz
     &END TOPOLOGY

   &END SUBSYS
 &END FORCE_EVAL

 &MOTION
   &CONSTRAINT
      &FIXED_ATOMS
        COMPONENTS_TO_FIX  XYZ
        LIST 1..15
        LIST 31..40
        LIST 51..62
        LIST 75..87
        LIST 101..115
        LIST 131..140
        LIST 151..163
        LIST 177..188
      &END FIXED_ATOMS
   &END CONSTRAINT
   &GEO_OPT
    TYPE MINIMIZATION
    MAX_ITER 500
    OPTIMIZER LBFGS
   &END GEO_OPT
 &END MOTION

Can you pleas help me?Thanks.

Best,

Jiajia


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