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

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Amin 
Sent by: cp... at googlegroups.com
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


 



-- 

You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.



[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]