[CP2K-user] [CP2K:16423] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface

[GENG YUAN]

Here are the screenshots.
[image: beforecellopt_view1.png][image: aftercellopt_view1.png]
Top view before cell optimization                                          
                                Top view after cell optimization

[image: beforecellopt_view2.png][image: aftercellopt_view2.png]
Another view before cell optimization                                      
                             Another view after cell optimization

Sincerely,
Geng

在2022年1月3日星期一 UTC-5 15:34:56<GENG YUAN> 写道：

> Dear CP2K Users,
>
> Hope you are going great and happy new year.
>
> I am running the cell optimization for a single bulk Pt (134 atoms) with 
> fcc 111 surface. By checking my output file, I notice that the cell 
> optimization takes 446 steps to converge (which is almost close to the 
> maximum number of optimization steps:500). Besides, a certain degree of 
> structure deformation is observed during optimization (please see the 
> attached files and screenshots).
>
> I am wondering if there are any other ways to let the cell optimization 
> converge faster (in other words, converge in fewer steps) and whether the 
> above-mentioned deformation looks reasonable?
> Below is the input: (attached are input file, output file, original 
> coordinate, trajectory, and the screenshots of the trajectory)
> ------------------------------------------------------------
> &GLOBAL
>   PROJECT Pt_cellopt
>   RUN_TYPE CELL_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   STRESS_TENSOR ANALYTICAL
>   &SUBSYS
>     &CELL
>       ABC 13.7 13.7 13.7
>       SYMMETRY CUBIC
>      &CELL_REF
>       ABC 13.7*1.5 13.7*1.5 13.7*1.5
>      &END 
>     &END CELL
>     &TOPOLOGY
>      COORD_FILE_NAME ./Pt134.xyz
>      COORDINATE xyz
>     &END
>     &KIND Pt
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q18
>     &END KIND
>   &END SUBSYS
>   &DFT
>     BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>     &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
>   &CELL_OPT
>     EXTERNAL_PRESSURE 0
>     TYPE DIRECT_CELL_OPT
>     KEEP_SYMMETRY TRUE
>     MAX_DR    1.0E-05
>     MAX_FORCE 1.0E-05
>     RMS_DR    1.0E-05    
>     RMS_FORCE 1.0E-05
>     MAX_ITER 500
>     OPTIMIZER BFGS
>   &END CELL_OPT
> &END MOTION 
>
> Many thanks in advance,
> Sincerely,
> Geng
>
>

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