[CP2K-user] [CP2K:16645] Re: Weird movement of Pt (fcc 111) layers with one OH radical on top

[Marcella Iannuzzi]

Dear GENG YUAN

I suspect that the lateral size of the slab is too small. 
You probably need to use either a larger model or k-points.
Regards
Marcella

On Monday, February 28, 2022 at 5:20:02 PM UTC+1 GENG YUAN wrote:

> Dear CP2K users,
>
> I am performing geometry optimizations for Pt slab (fcc111) with one 
> hydroxyl (OH) radical on top. First, the cell optimization of bulk Pt 
> (fcc111) is performed and successfully converged (Pt_cellopt.xyz). 
> However, when I put one OH radical on Pt 111 to perform geometry 
> optimization, I observed a weird movement of the top Pt layers although the 
> geo-optimization converged (attached: Pt111_oh.xyz). We fixed the bottom 
> three layers, only allowing the top three layers to relax during 
> optimization. You could see the movement of the top layers of Pt which 
> significantly changes its lattice structure. 
> At this point, we doubt whether this output is reasonable. We are thinking 
> that we may be missing something about the settings in the input file but 
> we are running out of ideas.
> The input and output files are attached (com.inp, com.out), the original 
> coordinate file is also attached (oricoor_Ptoh.xyz). Any advice is welcome!
> ----------------------------------------------------------------------
> Our input file is also written below for your convenience.
> &GLOBAL
>   PROJECT com_geo
>   RUN_TYPE GEO_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   &SUBSYS
>     &CELL
>       ABC 10.608 9.653 23.866
>       SYMMETRY ORTHORHOMBIC 
>     &END CELL
>     &TOPOLOGY
>      COORD_FILE_NAME ./oricoor_Ptoh.xyz
>      COORDINATE xyz
>     &END
>     &KIND Pt
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q18
>     &END KIND
>     &KIND H
>       BASIS_SET TZV2P-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>     &KIND O
>       BASIS_SET TZV2P-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>   &END SUBSYS
>   &DFT
>     BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>     LSD
>     MULTIPLICITY 2
>     &QS
>       EPS_DEFAULT 1.0E-12
>     &END QS
>     &MGRID
>       CUTOFF 400
>       NGRIDS 5
>       REL_CUTOFF 40
>     &END MGRID
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-06
>       MAX_SCF 200
>       ADDED_MOS 100
>       &OUTER_SCF
>         MAX_SCF 50
>         EPS_SCF 1.0E-6
>       &END
>       &DIAGONALIZATION T
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING T
>         METHOD BROYDEN_MIXING
>         ALPHA 0.1
>         NBROYDEN 8
>       &END MIXING
>       &SMEAR ON
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE [K] 500
>       &END SMEAR
>       &PRINT
>         &RESTART ON
>         &END RESTART
>       &END PRINT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL
>          &LIBXC
>            FUNCTIONAL XC_GGA_X_PBE_R
>          &END
>          &LIBXC
>            FUNCTIONAL XC_GGA_C_PBE
>          &END
>       &END XC_FUNCTIONAL
>       &VDW_POTENTIAL
>          POTENTIAL_TYPE PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>             LONG_RANGE_CORRECTION
>             PARAMETER_FILE_NAME dftd3.dat
>             TYPE DFTD3
>             REFERENCE_FUNCTIONAL revPBE
>          &END PAIR_POTENTIAL
>        &END VDW_POTENTIAL
>        &XC_GRID
>         XC_DERIV NN50_SMOOTH
>        &END XC_GRID
>     &END XC
>   &END DFT
> &END FORCE_EVAL
> &MOTION
>   &GEO_OPT
>     TYPE MINIMIZATION
>     MAX_DR    1.0E-03
>     MAX_FORCE 1.0E-03
>     RMS_DR    1.0E-03    
>     RMS_FORCE 1.0E-03
>     MAX_ITER 500
>     OPTIMIZER BFGS
>   &END GEO_OPT
>   &CONSTRAINT
>     &FIXED_ATOMS
>       COMPONENTS_TO_FIX XYZ
>       LIST 1..48
>     &END FIXED_ATOMS
>   &END CONSTRAINT
> &END MOTION  
> ------------------------------------------------
> Below are some screenshots showing the weird movement of Pt layers during 
> Geometry optimization.
> [image: before.png][image: after.png]
>
> Many thanks,
> Sincerely,
> Geng
>

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