[CP2K-user] [CP2K:18344] Re: Getting wrong Mulliken charges for thiols on gold surface system

[Vikash Khokhar]

Sorry for the mistake. 
I mentioned, 'But S atoms should have +ve charge,' but it was 'S atoms 
should have -ve charge.'
On Wednesday, January 18, 2023 at 12:34:41 PM UTC+5:30 Vikash Khokhar wrote:

> Hi CP2K community,
>
> I'm optimizing Au (111) 5 layers surface with aromatic thiols on the 
> surface. 
> But the charge on S atoms is +ve, and the first and last layers of Au have 
> -ve charge.
> But S atoms should have +ve charge. 
>
> Please suggest how I can get the correct charges.
>
> I have attached the Mulliken charges file and the coordinates file here, 
> just in case you'd like to have a look.
>
> The input file is -
>
> --------------------------------------------------------------------------------------------------------------------------------------------
> &GLOBAL
>   PROJECT Au_2DMBT_tilt
>   RUN_TYPE GEO_OPT
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
>
> &MOTION
>   &GEO_OPT
>     TYPE MINIMIZATION
>     OPTIMIZER BFGS
>     MAX_DR    3.00E-03
>     MAX_FORCE 4.50E-04
>     RMS_DR    1.50E-03    
>     RMS_FORCE 3.00E-04
>     MAX_ITER 3000
>   &END GEO_OPT
>
>   &CONSTRAINT
>     &FIXED_ATOMS
>       COMPONENTS_TO_FIX XYZ
>       LIST 1..48 
>     &END FIXED_ATOMS
>   &END CONSTRAINT
>
> &END MOTION  
>
> &FORCE_EVAL
>   METHOD QS
>
>   &DFT
>     BASIS_SET_FILE_NAME /home/spremkumar.iitm/vikash/cp2k_pot/BASIS_MOLOPT
>     POTENTIAL_FILE_NAME 
> /home/spremkumar.iitm/vikash/cp2k_pot/GTH_POTENTIALS
>
>     &QS
>       METHOD GPW
>       EXTRAPOLATION USE_GUESS
>       EPS_DEFAULT 1.0E-10
>     &END QS
>
>     &MGRID
>       CUTOFF 500
>       NGRIDS 4
>       REL_CUTOFF 60
>     &END MGRID
>
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-05
>       MAX_SCF 200
>       ADDED_MOS 10
>
>       &DIAGONALIZATION T
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       
>       &SMEAR ON
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE [K] 300
>       &END SMEAR
>
>       &MIXING T
>         METHOD BROYDEN_MIXING
>         ALPHA 0.4
>         NBROYDEN 8
>       &END MIXING
>     &END SCF
>
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>
>       &vdW_POTENTIAL
>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>             PARAMETER_FILE_NAME 
> /home/spremkumar.iitm/vikash/cp2k_pot/dftd3.dat
>             TYPE DFTD3
>             REFERENCE_FUNCTIONAL PBE
>             R_CUTOFF 25.0
>         &END PAIR_POTENTIAL
>      &END vdW_POTENTIAL
>     &END XC
>
>     &KPOINTS
>       SCHEME MONKHORST-PACK 2 3 1
>       FULL_GRID .TRUE.
>       PARALLEL_GROUP_SIZE  0
>     &END KPOINTS
>
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       PERIODIC XYZ
>       A    17.3099747000000015    0.0000000000000000    0.0000000000000000
>       B     0.0000000000000000    9.9939184000000001    0.0000000000000000
>       C     0.0000000000000000    0.0000000000000000   35.0000000000000000
>     &END CELL
>
>     &COORD
>       @INCLUDE Au_2DMBT_tilt.xyz
>     &END COORD
>
>     &KIND Ag
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE
>     &END KIND
>     &KIND Au
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE
>     &END KIND
>     &KIND H
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE
>     &END KIND
>     &KIND C
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE
>     &END KIND
>     &KIND S
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE
>     &END KIND
>
>   &END SUBSYS
>
> --------------------------------------------------------------------------------------------------------------------------------------------
>
> Thank you
> Vikash Khokhar
> Project Assistant
> Pradeep research group, 
> DST Unit of Nanoscience & Thematic Unit of Excellence, 
> Department of Chemistry
> Indian Institute of Technology Madras, Chennai, India
> Web: pradeepresearch.org 
>

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