Dear all,<div><br></div><div>           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?</div><div> Here is my code, can some expert help me to check it? Maybe something wrong with my code. </div><div>=================================================================================</div><div><div>&FORCE_EVAL</div><div>  METHOD Quickstep</div><div>  &DFT</div><div>     CHARGE 0</div><div>     LSD</div><div>     POTENTIAL_FILE_NAME ../Basis_Set/GTH_POTENTIALS</div><div>     BASIS_SET_FILE_NAME ../Basis_Set/BASIS_MOLOPT</div><div>    &MGRID</div><div>      CUTOFF 500</div><div>      NGRIDS 7</div><div>  #   REL_CUTOFF 40</div><div>    &END MGRID</div><div>    &QS</div><div>      EPS_DEFAULT 1.0E-10</div><div>      EPS_GVG 1.0E-8</div><div>      EPS_PGF_ORB 1.0E-8</div><div>      EXTRAPOLATION PS</div><div>      EXTRAPOLATION_ORDER 4 # find the best for your system</div><div>      &DISTRIBUTION</div><div>       SKIP_OPTIMIZATION TRUE</div><div>      &END DISTRIBUTION</div><div>    &END QS</div><div>    &SCF</div><div>      EPS_SCF 1.0E-8</div><div>      MAX_SCF 200</div><div>      EPS_SCF_HIST 1.0E-8</div><div>      ADDED_MOS 500</div><div>      CHOLESKY INVERSE </div><div>      &SMEAR  ON </div><div>         METHOD FERMI_DIRAC </div><div>         ELECTRONIC_TEMPERATURE [K] 3000</div><div>      &END SMEAR </div><div>      &DIAGONALIZATION </div><div>        ALGORITHM STANDARD </div><div>      &END DIAGONALIZATION </div><div>      &MIXING </div><div>        METHOD BROYDEN_MIXING </div><div>        ALPHA   0.1 </div><div>        BETA    1.5 </div><div>        NBROYDEN  8 </div><div>       &END</div><div>       &OUTER_SCF</div><div>         EPS_SCF 1.0E-8</div><div>         MAX_SCF 100</div><div>         STEP_SIZE 0.1</div><div>         EXTRAPOLATION_ORDER 4</div><div>       &END OUTER_SCF</div><div>    &END SCF</div><div><br></div><div>    &XC</div><div>      &XC_FUNCTIONAL PBE  </div><div>        &PBE</div><div>          PARAMETRIZATION REVPBE</div><div>        &END PBE</div><div>       &END XC_FUNCTIONAL</div><div>       &XC_GRID</div><div>          XC_SMOOTH_RHO NN10</div><div>          XC_DERIV SPLINE2_SMOOTH</div><div>        &END XC_GRID</div><div>        &vdW_POTENTIAL</div><div>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div>          &PAIR_POTENTIAL</div><div>            TYPE DFTD2</div><div>            SCALING 1.25</div><div>            REFERENCE_FUNCTIONAL PBE</div><div>            R_CUTOFF 15.</div><div>          &END PAIR_POTENTIAL</div><div>        &END vdW_POTENTIAL</div><div>    &END XC</div><div>  &END DFT</div><div>  &SUBSYS</div><div>    &CELL</div><div>      A         11.50460000    0.00000000    0.00000000</div><div>      B        -5.50230000    9.93026316    0.00000000</div><div>      C         0.00000000    0.00000000   18.73890000</div><div>      PERIODIC XYZ</div><div>    &END CELL</div><div>    &COORD</div><div> Pd                 0.48065840    7.03842411    2.78730528</div><div> Pd                 0.47028763    0.44875232    7.19243429</div><div> Pd                 4.53327500    2.99486842    0.48000000</div><div> Pd                -0.92756268    6.26067797    4.99255153</div><div> Pd                 7.28442500    2.99486842    0.48000000</div><div> Pd                 1.95832508    6.23995572    4.98929589</div><div> Pd                 5.90885000    5.37743421    0.48000000</div><div> Pd                 0.59872433    8.73424560    4.94485704</div><div> Pd                -2.34460000    5.37743421    0.48000000</div><div> Pd                 3.48202628    8.75574050    4.90377153</div><div> Pd                 7.60058003    4.66725820    2.69914002</div><div> Pd                 2.12951115    7.91373487    7.19590876</div><div> Pd                -0.98640158    4.60804088    2.78207535</div><div> Pd                 4.99805700    7.90489627    7.18006023</div><div> Pd                -2.37121774    7.06798024    2.77804336</div><div> Pd                 9.11351163    0.44812200    7.18150630</div><div> Pd                 3.15770000    5.37743421    0.48000000</div><div> Pd                -2.28848592    8.75288986    4.94848842</div><div> Pd                 1.86796693    4.57784447    2.79012924</div><div> Pd                -3.64617921    7.90460435    7.19218894</div><div> Pd                 4.71963320    4.58012708    2.78282947</div><div> Pd                -0.75815898    7.91750314    7.22011766</div><div> Pd                 3.32828364    7.03761292    2.77891925</div><div> Pd                 3.35784019    0.45975453    7.21713253</div><div> Pd                 6.20941143    7.12736713    2.68973994</div><div> Pd                 6.24673072    0.45867465    7.19321178</div><div> Pd                -0.96902500    2.99486842    0.48000000</div><div> Pd                 4.84897874    6.26179049    4.94562009</div><div> Pd                 1.78212500    2.99486842    0.48000000</div><div> Pd                 7.67975198    6.28516301    4.93895128</div><div> Pd                 0.40655000    5.37743421    0.48000000</div><div> Pd                 6.31889141    8.77579565    4.89678117</div><div> Pd                 5.90885000    0.61230263    0.48000000</div><div> Pd                 0.45589201    3.77441599    4.98640728</div><div> Pd                -0.88579308    9.52461840    2.71360432</div><div> Pd                -0.91478538    2.92497807    7.20923011</div><div> Pd                 1.96179550    9.52218444    2.70458723</div><div> Pd                 1.97006436    2.93242210    7.23312886</div><div> Pd                 6.11012640    2.11464388    2.77204082</div><div> Pd                 0.59930677    5.42011629    7.25046349</div><div> Pd                 8.99428358    2.20331457    2.69500697</div><div> Pd                 3.49212409    5.42106046    7.22291798</div><div> Pd                -3.72017500    7.76000000    0.48000000</div><div> Pd                 7.61529378    1.28270688    4.91196377</div><div> Pd                -0.96902500    7.76000000    0.48000000</div><div> Pd                10.44730149    1.30931768    4.91246466</div><div> Pd                 3.15770000    0.61230263    0.48000000</div><div> Pd                 9.06475984    3.80294084    4.93990249</div><div> Pd                 3.25324319    2.10925105    2.78044950</div><div> Pd                -2.28679605    5.41093586    7.22290884</div><div> Pd                 1.78212500    7.76000000    0.48000000</div><div> Pd                 1.83892428    1.28295401    4.95856743</div><div> Pd                 4.53327500    7.76000000    0.48000000</div><div> Pd                 4.72711559    1.26487439    4.95221711</div><div> Pd                 8.66000000    0.61230263    0.48000000</div><div> Pd                 3.34270002    3.75714799    4.98323499</div><div> Pd                 0.40655000    0.61230263    0.48000000</div><div> Pd                 6.23251524    3.77764121    4.94405153</div><div> Pd                 4.84358673    9.61900376    2.62576793</div><div> Pd                 4.86285578    2.93105916    7.20861165</div><div> Pd                -3.73917975    9.55256951    2.70716721</div><div> Pd                 7.72991049    2.91981062    7.19559113</div><div> Pd                 0.39747135    2.13690410    2.77102245</div><div> Pd                 6.35957458    5.40832411    7.20891859</div><div> C                  2.04578180    6.20000000    9.00000000</div><div> O                  2.04578180    6.66763600   10.20000000</div><div>    &END COORD</div><div>    &KIND Pd</div><div>       BASIS_SET DZVP-MOLOPT-SR-GTH</div><div>       POTENTIAL GTH-PBE-q18</div><div>    &END KIND</div><div>    &KIND O</div><div>       BASIS_SET DZVP-MOLOPT-SR-GTH</div><div>       POTENTIAL GTH-PBE-q6</div><div>    &END KIND</div><div>    &KIND C</div><div>       BASIS_SET DZVP-MOLOPT-SR-GTH</div><div>       POTENTIAL GTH-PBE-q4</div><div>    &END KIND</div><div>  &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&GLOBAL</div><div>  PROJECT Pd-CO-111surface-hcp</div><div>  RUN_TYPE GEO_OPT</div><div>  PRINT_LEVEL low</div><div>&END GLOBAL</div><div><br></div><div>&MOTION</div><div>  &GEO_OPT</div><div>    MAX_ITER  1000</div><div>    OPTIMIZER BFGS</div><div>    TYPE MINIMIZATION # TRANSITION_STATE</div><div>  &END GEO_OPT</div><div>  &CONSTRAINT</div><div>        &FIXED_ATOMS</div><div>          LIST 53 51 45 43 55 33</div><div>          LIST 47 57 5 3 29 27</div><div>          List 7 17 31 9</div><div>        &END</div><div>  &END CONSTRAINT</div><div>&END MOTION</div><div>==========================================================================================</div></div><div><br></div><div> Thank you very much!!!!!!!!!!!</div><div><br></div><div><br></div>