CO adsorbed on metal surface

MR.Chem chemc... at gmail.com
Sun Mar 17 22:49:20 CET 2013


Dear all,

           I am studying the CO adsorbed on the metal surface, like Cu, Pd, 
Rh... However, my results are always larger than  the experimental data, 
around 0.6eV. Does anyone have any experience about it?
 Here is my code, can some expert help me to check it? Maybe something 
wrong with my code. 
=================================================================================
&FORCE_EVAL
  METHOD Quickstep
  &DFT
     CHARGE 0
     LSD
     POTENTIAL_FILE_NAME ../Basis_Set/GTH_POTENTIALS
     BASIS_SET_FILE_NAME ../Basis_Set/BASIS_MOLOPT
    &MGRID
      CUTOFF 500
      NGRIDS 7
  #   REL_CUTOFF 40
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      EPS_GVG 1.0E-8
      EPS_PGF_ORB 1.0E-8
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 4 # find the best for your system
      &DISTRIBUTION
       SKIP_OPTIMIZATION TRUE
      &END DISTRIBUTION
    &END QS
    &SCF
      EPS_SCF 1.0E-8
      MAX_SCF 200
      EPS_SCF_HIST 1.0E-8
      ADDED_MOS 500
      CHOLESKY INVERSE 
      &SMEAR  ON 
         METHOD FERMI_DIRAC 
         ELECTRONIC_TEMPERATURE [K] 3000
      &END SMEAR 
      &DIAGONALIZATION 
        ALGORITHM STANDARD 
      &END DIAGONALIZATION 
      &MIXING 
        METHOD BROYDEN_MIXING 
        ALPHA   0.1 
        BETA    1.5 
        NBROYDEN  8 
       &END
       &OUTER_SCF
         EPS_SCF 1.0E-8
         MAX_SCF 100
         STEP_SIZE 0.1
         EXTRAPOLATION_ORDER 4
       &END OUTER_SCF
    &END SCF

    &XC
      &XC_FUNCTIONAL PBE  
        &PBE
          PARAMETRIZATION REVPBE
        &END PBE
       &END XC_FUNCTIONAL
       &XC_GRID
          XC_SMOOTH_RHO NN10
          XC_DERIV SPLINE2_SMOOTH
        &END XC_GRID
        &vdW_POTENTIAL
          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
          &PAIR_POTENTIAL
            TYPE DFTD2
            SCALING 1.25
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF 15.
          &END PAIR_POTENTIAL
        &END vdW_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      A         11.50460000    0.00000000    0.00000000
      B        -5.50230000    9.93026316    0.00000000
      C         0.00000000    0.00000000   18.73890000
      PERIODIC XYZ
    &END CELL
    &COORD
 Pd                 0.48065840    7.03842411    2.78730528
 Pd                 0.47028763    0.44875232    7.19243429
 Pd                 4.53327500    2.99486842    0.48000000
 Pd                -0.92756268    6.26067797    4.99255153
 Pd                 7.28442500    2.99486842    0.48000000
 Pd                 1.95832508    6.23995572    4.98929589
 Pd                 5.90885000    5.37743421    0.48000000
 Pd                 0.59872433    8.73424560    4.94485704
 Pd                -2.34460000    5.37743421    0.48000000
 Pd                 3.48202628    8.75574050    4.90377153
 Pd                 7.60058003    4.66725820    2.69914002
 Pd                 2.12951115    7.91373487    7.19590876
 Pd                -0.98640158    4.60804088    2.78207535
 Pd                 4.99805700    7.90489627    7.18006023
 Pd                -2.37121774    7.06798024    2.77804336
 Pd                 9.11351163    0.44812200    7.18150630
 Pd                 3.15770000    5.37743421    0.48000000
 Pd                -2.28848592    8.75288986    4.94848842
 Pd                 1.86796693    4.57784447    2.79012924
 Pd                -3.64617921    7.90460435    7.19218894
 Pd                 4.71963320    4.58012708    2.78282947
 Pd                -0.75815898    7.91750314    7.22011766
 Pd                 3.32828364    7.03761292    2.77891925
 Pd                 3.35784019    0.45975453    7.21713253
 Pd                 6.20941143    7.12736713    2.68973994
 Pd                 6.24673072    0.45867465    7.19321178
 Pd                -0.96902500    2.99486842    0.48000000
 Pd                 4.84897874    6.26179049    4.94562009
 Pd                 1.78212500    2.99486842    0.48000000
 Pd                 7.67975198    6.28516301    4.93895128
 Pd                 0.40655000    5.37743421    0.48000000
 Pd                 6.31889141    8.77579565    4.89678117
 Pd                 5.90885000    0.61230263    0.48000000
 Pd                 0.45589201    3.77441599    4.98640728
 Pd                -0.88579308    9.52461840    2.71360432
 Pd                -0.91478538    2.92497807    7.20923011
 Pd                 1.96179550    9.52218444    2.70458723
 Pd                 1.97006436    2.93242210    7.23312886
 Pd                 6.11012640    2.11464388    2.77204082
 Pd                 0.59930677    5.42011629    7.25046349
 Pd                 8.99428358    2.20331457    2.69500697
 Pd                 3.49212409    5.42106046    7.22291798
 Pd                -3.72017500    7.76000000    0.48000000
 Pd                 7.61529378    1.28270688    4.91196377
 Pd                -0.96902500    7.76000000    0.48000000
 Pd                10.44730149    1.30931768    4.91246466
 Pd                 3.15770000    0.61230263    0.48000000
 Pd                 9.06475984    3.80294084    4.93990249
 Pd                 3.25324319    2.10925105    2.78044950
 Pd                -2.28679605    5.41093586    7.22290884
 Pd                 1.78212500    7.76000000    0.48000000
 Pd                 1.83892428    1.28295401    4.95856743
 Pd                 4.53327500    7.76000000    0.48000000
 Pd                 4.72711559    1.26487439    4.95221711
 Pd                 8.66000000    0.61230263    0.48000000
 Pd                 3.34270002    3.75714799    4.98323499
 Pd                 0.40655000    0.61230263    0.48000000
 Pd                 6.23251524    3.77764121    4.94405153
 Pd                 4.84358673    9.61900376    2.62576793
 Pd                 4.86285578    2.93105916    7.20861165
 Pd                -3.73917975    9.55256951    2.70716721
 Pd                 7.72991049    2.91981062    7.19559113
 Pd                 0.39747135    2.13690410    2.77102245
 Pd                 6.35957458    5.40832411    7.20891859
 C                  2.04578180    6.20000000    9.00000000
 O                  2.04578180    6.66763600   10.20000000
    &END COORD
    &KIND Pd
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q18
    &END KIND
    &KIND O
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND C
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT Pd-CO-111surface-hcp
  RUN_TYPE GEO_OPT
  PRINT_LEVEL low
&END GLOBAL

&MOTION
  &GEO_OPT
    MAX_ITER  1000
    OPTIMIZER BFGS
    TYPE MINIMIZATION # TRANSITION_STATE
  &END GEO_OPT
  &CONSTRAINT
        &FIXED_ATOMS
          LIST 53 51 45 43 55 33
          LIST 47 57 5 3 29 27
          List 7 17 31 9
        &END
  &END CONSTRAINT
&END MOTION
==========================================================================================

 Thank you very much!!!!!!!!!!!


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