CO adsorbed on metal surface
MR.Chem
chemc... at gmail.com
Sun Mar 17 21:49:20 UTC 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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