[CP2K-user] [CP2K:18107] Re: Not getting correct optimised geometry for Au(111) surface with ligands (BDT or DMBT)
Vikash Khokhar
vikashkhokhar141 at gmail.com
Tue Nov 29 05:14:59 UTC 2022
And one more thing. I only need the correct geometry. Energetics or forces
are not required at the moment.
On Tuesday, November 29, 2022 at 10:28:54 AM UTC+5:30 Vikash Khokhar wrote:
> 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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