[CP2K-user] [CP2K:18371] Re: Getting wrong Mulliken charges for thiols on gold surface system

[Vikash Khokhar]

Anybody please answer this question?

On Wednesday, January 18, 2023 at 12:39:06 PM UTC+5:30 Vikash Khokhar wrote:

> 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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