geometrical optimization of metal surface

[Marcella Iannuzzi]

Hi

It seems that you model for the Pt(111) surface is not good enough. 
The simulation cell  is too small, you are calculating only at gamma. 
The coordinates seem to be wrong for a (111) orientation of a fcc crystal.
There should be an ABC stacking along the vertical axis.
If you want to optimise the surface, you should leave some vacuum space 
above  it. 
And if the slab contains only few layers, you may want to constrain the 
coordinates on one side to bulk positions.

In general, the electronic structure calculations of metal converge better 
if you allow fractional occupation numbers around the Fermi energy. 

regards
Marcella
  



On Tuesday, September 20, 2016 at 3:27:31 AM UTC+2, Chanwoo Noh wrote:
>
> Dear all,
>
> I am new to CP2K, so forgive me if my question is idiot question.
> I want to perform the DFT calculation of Pt(111) surface with water 
> molecules.
> Before I start the main calculation, I did geometrical optimization of 
> Pt(111) metal surface.
> Although I started from the optimized structure, the structure of Pt 
> becomes weird after the optimization calculation.
> I think that the SCF does not converge during calculation.
> Are there some problems in my input files? 
> I would appreciate if you give me any advice for my input file, please.
>
> I copy my input files and attach the output files.
>
> Pt.inp
>
> &GLOBAL
>   PROJECT Pt_bulk 
>   RUN_TYPE GEO_OPT 
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME  BASIS_MOLOPT
>     POTENTIAL_FILE_NAME  GTH_POTENTIALS
>     &MGRID
>       CUTOFF 300
>       REL_CUTOFF 50
>     &END MGRID
>     &QS
>       EPS_DEFAULT 1.0E-12
>     &END QS
>     &SCF
>       SCF_GUESS RESTART
>       MAX_SCF   30
>       EPS_SCF   1.0E-6
>       &OT  
>           PRECONDITIONER    FULL_SINGLE_INVERSE
>           MINIMIZER DIIS
>       &END OT
>
>       &OUTER_SCF
>           MAX_SCF 10
>           EPS_SCF 1.0E-6
>       &END OUTER_SCF
>       
>     &END SCF
>
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &KIND Pt
>       ELEMENT Pt
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q18
>     &END KIND
>     &CELL
>       SYMMETRY ORTHORHOMBIC
>       A     11.16800000    0.000000000    0.000000000
>       B     0.000000000    9.671800000    0.000000000
>       C     0.000000000    0.000000000    9.118600000
>     &END CELL
>     &TOPOLOGY
>         COORD_FILE_NAME     Pt.xyz
>         COORD_FILE_FORMAT   XYZ
>     &END TOPOLOGY
>   &END SUBSYS
>   &PRINT
>     &TOTAL_NUMBERS  ON
>     &END TOTAL_NUMBERS
>   &END PRINT
> &END FORCE_EVAL
>
> &MOTION
>     &GEO_OPT
>         OPTIMIZER   LBFGS
>     &END
>     &CELL_OPT
>         KEEP_SYMMETRY
>     &END
> &END MOTION
>
> Pt.xyz
> 64 
> 11.1680 9.6718 9.1186
> Pt 0.00000 0.00000 0.00000
> Pt 1.39600 2.41794 0.00000
> Pt 0.00000 1.61196 2.27966
> Pt 1.39600 4.02990 2.27966
> Pt 0.00000 0.00000 4.55932
> Pt 1.39600 2.41794 4.55932
> Pt 0.00000 1.61196 -2.27966
> Pt 1.39600 4.02990 -2.27966
> Pt 0.00000 4.83589 0.00000
> Pt 1.39600 -2.41794 0.00000
> Pt 0.00000 -3.22392 2.27966
> Pt 1.39600 -0.80598 2.27966
> Pt 0.00000 4.83589 4.55932
> Pt 1.39600 -2.41794 4.55932
> Pt 0.00000 -3.22392 -2.27966
> Pt 1.39600 -0.80598 -2.27966
> Pt 2.79200 0.00000 0.00000
> Pt 4.18800 2.41794 0.00000
> Pt 2.79200 1.61196 2.27966
> Pt 4.18800 4.02990 2.27966
> Pt 2.79200 0.00000 4.55932
> Pt 4.18800 2.41794 4.55932
> Pt 2.79200 1.61196 -2.27966
> Pt 4.18800 4.02990 -2.27966
> Pt 2.79200 4.83589 0.00000
> Pt 4.18800 -2.41794 0.00000
> Pt 2.79200 -3.22392 2.27966
> Pt 4.18800 -0.80598 2.27966
> Pt 2.79200 4.83589 4.55932
> Pt 4.18800 -2.41794 4.55932
> Pt 2.79200 -3.22392 -2.27966
> Pt 4.18800 -0.80598 -2.27966
> Pt 5.58400 0.00000 0.00000
> Pt -4.18800 2.41794 0.00000
> Pt 5.58400 1.61196 2.27966
> Pt -4.18800 4.02990 2.27966
> Pt 5.58400 0.00000 4.55932
> Pt -4.18800 2.41794 4.55932
> Pt 5.58400 1.61196 -2.27966
> Pt -4.18800 4.02990 -2.27966
> Pt 5.58400 4.83589 0.00000
> Pt -4.18800 -2.41794 0.00000
> Pt 5.58400 -3.22392 2.27966
> Pt -4.18800 -0.80598 2.27966
> Pt 5.58400 4.83589 4.55932
> Pt -4.18800 -2.41794 4.55932
> Pt 5.58400 -3.22392 -2.27966
> Pt -4.18800 -0.80598 -2.27966
> Pt -2.79200 0.00000 0.00000
> Pt -1.39600 2.41794 0.00000
> Pt -2.79200 1.61196 2.27966
> Pt -1.39600 4.02990 2.27966
> Pt -2.79200 0.00000 4.55932
> Pt -1.39600 2.41794 4.55932
> Pt -2.79200 1.61196 -2.27966
> Pt -1.39600 4.02990 -2.27966
> Pt -2.79200 4.83589 0.00000
> Pt -1.39600 -2.41794 0.00000
> Pt -2.79200 -3.22392 2.27966
> Pt -1.39600 -0.80598 2.27966
> Pt -2.79200 4.83589 4.55932
> Pt -1.39600 -2.41794 4.55932
> Pt -2.79200 -3.22392 -2.27966
> Pt -1.39600 -0.80598 -2.27966
>
>
>
>
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