[CP2K-user] Correct E adsorption calculation on semiconductive surface

DMITRII Drugov dresear... at gmail.com
Mon Jun 28 05:46:39 UTC 2021
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Hi guys, could you please give me advice to improve my current settings for 
E ads calculation of organic molecule on semiconductive surface. I am 
afraid that my calculation can be wrong because Eads on graphite (basal 
plane) of -0.6 eV < Eads on silicon (001) of -0.8 eV, where graphite has 
higher electric conductivity with smaller band gap. According to my 
thinking, higher surface polarisability gives better better Eadsorption due 
to strong VdW interactions (dipole-dipole formation). However, graphite 
basal plane is smother than Si(001) which is like saw-type surface. 

Graphite here:
&GLOBAL
  PROJECT Graphite_optimisation_larger_cell 
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
  !EXTENDED_FFT_LENGTHS
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE 0
    MULTIPLICITY 1
    &MGRID
      CUTOFF 800
      NGRIDS 5
      REL_CUTOFF 70
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-14
      !WF_INTERPOLATION ASPC
    &END QS
   &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 300
      &OT
       MINIMIZER CG
       PRECONDITIONER FULL_KINETIC
       # ENERGY_GAP 0.01
       &END OT
      &OUTER_SCF
       EPS_SCF 1E-6
       MAX_SCF 300
      &END 
      !CHOLESKY INVERSE
      !ADDED_MOS 100
      !&SMEAR ON
       ! METHOD FERMI_DIRAC
       ! ELECTRONIC_TEMPERATURE [K] 1000
     ! &END SMEAR
      !&DIAGONALIZATION
       ! ALGORITHM STANDARD
      !&END DIAGONALIZATION
      !&MIXING
       ! METHOD BROYDEN_MIXING
        !ALPHA 0.4         
        !NBROYDEN 8
      !&END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL
&PBE
&END PBE
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
    DISPERSION_FUNCTIONAL PAIR_POTENTIAL
    &PAIR_POTENTIAL
        PARAMETER_FILE_NAME dftd3.dat
        TYPE DFTD3
        REFERENCE_FUNCTIONAL PBE
        R_CUTOFF 15.0
    &END PAIR_POTENTIAL
     &END vdW_POTENTIAL
    &END XC
    &POISSON
      PERIODIC xy
      POISSON_SOLVER ANALYTIC
    &END POISSON
  &END DFT
 &SUBSYS
     &CELL
      ABC 14.80620 17.09680 50.0
      ALPHA_BETA_GAMMA 90.0 90.0 90.0
      PERIODIC xy
    &END CELL
    &COORD

    &END COORD   
    &KIND Au
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND F
      BASIS_SET TZVP-MOLOPT-GTH 
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND C
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND Si
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND S
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND N
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9
    &END KIND
   &END SUBSYS
&END FORCE_EVAL
&MOTION
  !&CONSTRAINT
    !&FIXED_ATOMS
     !COMPONENTS_TO_FIX XYZ
     !LIST 1..96 
    !&END FIXED_ATOMS
  !&END CONSTRAINT
  !&GEO_OPT
   ! TYPE MINIMIZATION
   ! MAX_DR    1.0E-03
   ! MAX_FORCE 1.0E-03
   ! RMS_DR    1.0E-03
   ! RMS_FORCE 1.0E-03
   ! MAX_ITER 300
   ! OPTIMIZER CG
   ! &CG
   !   MAX_STEEP_STEPS  0
   !   RESTART_LIMIT 9.0E-01
   ! &END CG
  !&END GEO_OPT
  !&END MOTION
  &GEO_OPT
  OPTIMIZER LBFGS
  MAX_ITER 300
  &END GEO_OPT
  &END MOTION
Silicon (001) here:
&GLOBAL
  PROJECT Si100_optimisation_larger_cell 
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
  !EXTENDED_FFT_LENGTHS
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE 0
    MULTIPLICITY 1
    &MGRID
      CUTOFF 800
      NGRIDS 5
      REL_CUTOFF 70
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-14
      !WF_INTERPOLATION ASPC
    &END QS
   &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 300
      &OT
       MINIMIZER CG
       PRECONDITIONER FULL_KINETIC
       # ENERGY_GAP 0.01
       &END OT
      &OUTER_SCF
       EPS_SCF 1E-6
       MAX_SCF 300
      &END 
      !CHOLESKY INVERSE
      !ADDED_MOS 100
      !&SMEAR ON
       ! METHOD FERMI_DIRAC
       ! ELECTRONIC_TEMPERATURE [K] 1000
     ! &END SMEAR
      !&DIAGONALIZATION
       ! ALGORITHM STANDARD
      !&END DIAGONALIZATION
      !&MIXING
       ! METHOD BROYDEN_MIXING
        !ALPHA 0.4         
        !NBROYDEN 8
      !&END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL
&PBE
&END PBE
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
    DISPERSION_FUNCTIONAL PAIR_POTENTIAL
    &PAIR_POTENTIAL
        PARAMETER_FILE_NAME dftd3.dat
        TYPE DFTD3
        REFERENCE_FUNCTIONAL PBE
        R_CUTOFF 15.0
    &END PAIR_POTENTIAL
     &END vdW_POTENTIAL
    &END XC
    &POISSON
      PERIODIC xy
      POISSON_SOLVER ANALYTIC
    &END POISSON
  &END DFT
  &SUBSYS
    &CELL
      ABC 21.72116 21.72116 50
      ALPHA_BETA_GAMMA 90.0 90.0 90.0
      PERIODIC xy
    &END CELL
    &COORD
   &END COORD
    &KIND Au
      BASIS_SET DZVP-MOLOPT-SR-GTH 
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND F
      BASIS_SET TZVP-MOLOPT-GTH 
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND C
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND S
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND N
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND Si
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9
    &END KIND
   &END SUBSYS
&END FORCE_EVAL
&MOTION
  !&CONSTRAINT
    !&FIXED_ATOMS
     !COMPONENTS_TO_FIX XYZ
     !LIST 1..96 
    !&END FIXED_ATOMS
  !&END CONSTRAINT
  !&GEO_OPT
    !TYPE MINIMIZATION
    !MAX_DR    1.0E-03
    !MAX_FORCE 1.0E-03
    !RMS_DR    1.0E-03
    !RMS_FORCE 1.0E-03
    !MAX_ITER 300
    !OPTIMIZER CG
    !&CG
     ! MAX_STEEP_STEPS  0
     ! RESTART_LIMIT 9.0E-01
    !&END CG
  !&END GEO_OPT
  !&END MOTION
  &GEO_OPT
   OPTIMIZER LBFGS
   MAX_ITER 300
  &END GEO_OPT
 &END MOTION

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