CO adsorbed on metal surface
MR.Chem
chemc... at gmail.com
Mon Mar 18 02:02:34 UTC 2013
Dear Seitsonen,
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!
Here is some question or answer for you.
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.
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.
3 About EPS_GVG and EPS_PGF_ORB , well, I just copy from other
example. I will delete them.
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.
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?
6 I generate the metal surface from the Material Studio, then
optimize it.
Thank you again for your great suggestions. Bless you~~~~~~~~~
-Yao
On Sunday, March 17, 2013 4:49:20 PM UTC-5, MR.Chem wrote:
>
> 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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