[CP2K:8913] Mismatching between CP2K and VASP results - Adsorption Energy

[Amin]

Thank you for the comment. I'm going to do BSSE calculations to see whether 
I can achieve the correct amount for adsorption energy. 
Just a follow up question: I should use geometry optimized structure in 
BSSE corrections, is that right? 
my apologies if the question is very rudimentary.

On Friday, April 7, 2017 at 8:57:09 AM UTC+2, jgh wrote:
>
> Hi 
>
> correcting for the BSSE would be my best guess. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
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> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Amin 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 04/06/2017 07:26PM 
> Subject: [CP2K:8913] Mismatching between CP2K and VASP results - 
> Adsorption Energy 
>
> Dear CP2K experts/users,I'm working on catalysts and have recently started 
> to work with CP2K. For the first step of my journey through CP2K I'm trying 
> to replicate the results for CO2 adsorption on Anatase (001) surface that's 
> been done previously by using VASP in our group.Unfortunately, the results 
> that I get for adsorption energy from CP2K are far from the results 
> published in literature (done by other packages such as VASP). I'm 
> struggling with finding the source of problem but after trying different 
> modifications (Slab size, Cutoff, Basis sets, Dispersion corrections, etc) 
> still couldn't achieve the correct amount of adsorption energy. - The best 
> result that I've achieved is about -38.08 kcal/mol (with DZVP basis sets 
> for C & O) (I tested DZVP, DZVP-SR, TZVP, TZV2P basis sets, but the least 
> variation from the results of literature was for DZVP) - The result for 
> adsorption energy achieved by VASP for the same structure is -34.41 
> kcal/mol (without zero point energy correction)- I'm using CP2K version 
> 2.6. the newer versions are not available for me at the moment.I would 
> really appreciate if someone could take a look to my input, xyz and output 
> (excel table) files and let me know about any possible problem with them.. 
>
> &GLOBAL  PROJECT c-dzvp  RUN_TYPE GEO_OPT  PRINT_LEVEL LOW  
> EXTENDED_FFT_LENGTHS&END GLOBAL 
> &FORCE_EVAL  METHOD Quickstep              &DFT    BASIS_SET_FILE_NAME 
> BASIS_MOLOPT    POTENTIAL_FILE_NAME GTH_POTENTIALS    LSD    MULTIPLICITY 
> 1    CHARGE 0    &MGRID        CUTOFF 1200        REL_CUTOFF 60    &END 
> MGRID    &QS        METHOD GPW        EPS_DEFAULT 1.0E-10    &END QS    
> &POISSON        PERIODIC XYZ    &END POISSON    &SCF                      
> SCF_GUESS      EPS_SCF 1.0E-6      MAX_SCF 140      &OT       
>  PRECONDITIONER FULL_ALL        MINIMIZER CG      &END OT      &OUTER_SCF   
>      MAX_SCF 20        EPS_SCF 1.0E-6      &END OUTER_SCF    &END SCF    
> &XC                      &XC_FUNCTIONAL PBE      &END XC_FUNCTIONAL      
> &VDW_POTENTIAL        DISPERSION_FUNCTIONAL PAIR_POTENTIAL       
>  &PAIR_POTENTIAL                TYPE DFTD3(BJ)               
>  REFERENCE_FUNCTIONAL PBE                CALCULATE_C9_TERM .FALSE.         
>        PARAMETER_FILE_NAME /dftd3.dat                R_CUTOFF 15.0       
>  &END PAIR_POTENTIAL      &END VDW_POTENTIAL    &END XC  &END DFT 
>   &SUBSYS    &CELL      ABC 15.138 15.138 30.000      PERIODIC XYZ     
> &END CELL    &TOPOLOGY      COORD_FILE_FORMAT XYZ      COORD_FILE_NAME  ./
> c.xyz    &END    &KIND C      ELEMENT C      BASIS_SET DZVP-MOLOPT-GTH    
>   POTENTIAL GTH-PBE-q4    &END KIND     &KIND Ti      ELEMENT Ti      
> BASIS_SET DZVP-MOLOPT-SR-GTH      POTENTIAL GTH-PBE-q12    &END KIND    
> &KIND O      ELEMENT O      BASIS_SET DZVP-MOLOPT-GTH      POTENTIAL 
> GTH-PBE-q6    &END KIND  &END SUBSYS  &PRINT        &TOTAL_NUMBERS ON       
>  &END TOTAL_NUMBERS  &END PRINT&END FORCE_EVAL&MOTION        &GEO_OPT       
>    OPTIMIZER BFGS          MAX_FORCE 4.500000E-004        &END       
>  &CONSTRAINT          &FIXED_ATOMS                LIST 0..95          &END 
> FIXED_ATOMS        &END CONSTRAINT&END MOTION 
>
>
>   
>
>
>
> -- 
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> [attachment "c48.xyz" removed by Jürg Hutter/at/UZH] 
> [attachment "c192.xyz" removed by Jürg Hutter/at/UZH] 
> [attachment "Output.xlsx" removed by Jürg Hutter/at/UZH] 
>
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