Dear Seitsonen,<div> I am so glad you replied me. And those suggestions are really helpful. I am still learning how to use CP2K, so some part I am not very sure. I just took example from other people. Also, in my group, no one use CP2K, then, when I have some problem, the only way is searching on Google.So, anyway, Thank you very much! </div><div> Here is some question or answer for you.</div><div> 1. Yes, I do mean the binding energy of the CO molecule. And I found some paper and references, there are both experimental data and theoretical results. My number are far far away, comparing no matter which one. SO, I believe there must be something wrong with my code.</div><div> 2 When you mentioned the counterpoise correction, I know how to do it in Gauss, but no idea how to apply it on CP2K. Can you show me some examples? That maybe very helpful. Meanwhile, I will search it by myself.</div><div> 3 About EPS_GVG and EPS_PGF_ORB , well, I just copy from other example. I will delete them.</div><div> 4, For the 3000K, I am just found under that temp. the calculation will be done kinda fast, since right now, I am just testing the code. so, I only need some results ASAP. Also, I tested the calculations with using 0.05eV . The results are only small difference between F-D method and Energy_window method. For the future work, I will use the Energy_window method. </div><div> 5. For the RPBE part, a friend just told me last week, He said the RPBE+D2 (scaling 1.25) works well for metal surface (based on one paper that he just found recently). and also gave me that code. So, I only need to keep one of 'REFERENCE_FUNCTIONAL' and 'SCALING', Is that right?</div><div> 6 I generate the metal surface from the Material Studio, then optimize it.</div><div><br></div><div> Thank you again for your great suggestions. Bless you~~~~~~~~~</div><div><br></div><div>-Yao</div><div><br>On Sunday, March 17, 2013 4:49:20 PM UTC-5, MR.Chem wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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>==============================<wbr>==============================<wbr>=====================</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>==============================<wbr>==============================<wbr>==============================</div></div><div><br></div><div> Thank you very much!!!!!!!!!!!</div><div><br></div><div><br></div></blockquote></div>