[CP2K-user] [CP2K:18106] Re: Not getting correct optimised geometry for Au(111) surface with ligands (BDT or DMBT)

[Vikash Khokhar]

Thank you, Marcella, 
I would like to know the exact PW cutoff I can use.
And yes, I  have used mesh k-points 2 3 1, are these correct, or do I need 
to take a bigger grid? If yes, what should it be?
I thought the default tolerance would be okay. If not, then how much 
tolerance would be enough?

Regards 
Vikash
On Monday, November 28, 2022 at 8:17:19 PM UTC+5:30 Marcella Iannuzzi wrote:

> dear Vikash
>
> The system is probably too small.
> To stabilise the Au slab one should use more layers, we use 6.
> With such small lateral dimension you should use a mesh of k-points. 
> Moreover, the tolerance for the convergence of the wavefunction is not 
> very tight  and the PW cutoff seems quite low. 
>
> Regards
> Marcella
>
> On Monday, November 28, 2022 at 1:58:13 PM UTC+1 vikashkh... at gmail.com 
> wrote:
>
>> I'm trying to optimize a small unit cell of  Au(111) surface with ligands 
>> (BDT or DMBT) but I'm not getting the correct optimized geometry.
>> I'm using Cp2k 8.1 version.
>> I'm attaching the Input file here, please have a look and suggest to me 
>> what's wrong with my calculation. 
>>
>> &GLOBAL
>>   PROJECT Au_64_2BDT
>>   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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
>>     &END FIXED_ATOMS
>>   &END CONSTRAINT
>>
>> &END MOTION
>>
>> &FORCE_EVAL
>>   METHOD QS
>>
>>   &DFT
>>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>>
>>     &QS
>>       METHOD GPW
>>       EXTRAPOLATION USE_GUESS
>>       EPS_DEFAULT 1.0E-10
>>     &END QS
>>
>>     &MGRID
>>       CUTOFF 350
>>       NGRIDS 4
>>       REL_CUTOFF 60
>>     &END MGRID
>>
>>     &SCF
>>       SCF_GUESS ATOMIC
>>       EPS_SCF 1.0E-05
>>       MAX_SCF 200
>>       ADDED_MOS 10
>>
>>       &OUTER_SCF
>>        EPS_SCF 1.0E-04
>>        MAX_SCF 200
>>       &END OUTER_SCF
>>
>>       &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 dftd3.dat
>>             TYPE DFTD3
>>             REFERENCE_FUNCTIONAL PBE
>>             R_CUTOFF 25.0
>>         &END PAIR_POTENTIAL
>>      &END vdW_POTENTIAL
>>     &END XC
>>
>>     &KPOINTS
>>       SCHEME GAMMA 1 1 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   30.0000000000000000
>>     &END CELL
>>
>>     &COORD
>>       @INCLUDE Au_64_2BDT.xyz
>>     &END COORD
>>
>>     &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
>> &END FORCE_EVAL
>>
>> I'm also attaching the input and output geometry pics. In the input 3rd 
>> layer of the gold surface is fixed and the above 2 layers optimize above 
>> each other(which breaks 111 symmetry) which is not expected.
>> I hope you understand my problem and I expect a solution, earliest 
>> possible. 
>>
>> Regards 
>> Vikash Khokhar
>> Indian Institute of Technology, Madras [image: Screenshot from 
>> 2022-11-28 18-24-10.png][image: Screenshot from 2022-11-28 18-25-47.png]
>>
>

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