[CPMD-list] input of Pt slab

[WANG, YIXUAN]

Dear colleagues,

     I found an input of Pt slab from CPMD useful link, details of which
is attached. Could anyone explain how many atoms in the super cell, and how
is the super cell created by the only three Pt atoms in the input, etc.?
Thanks.

Yixuan Wang
Chem. Eng. DEpart.
University South Carolina

--------
&INFO 
  Pt(111) slab, 3 layers + 4 layers of vacuum 
&END 

&CPMD 
    OPTIMIZE WAVEFUNCTIONS 
    oPTIMIZE GEOMETRY 
    UNIT HESSIAN 
    BFGS 
    rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST 
    FREE ENERGY FUNCTIONAL 
    LANCZOS DIAGONALISATION 
    LANCZOS PARAMETERS 
      1  6 15   1.D-18 
    TROTTER FACTOR 
      0.001 
    BOGOLIUBOV CORRECTION OFF 
    GRAM-SCHMIDT ORTHOGONALISATION 
    CONVERGENCE 
      5.D-4  10.D-3 
    MAXSTEP 
      500 
    BROYDEN MIXING 
      0.15 200   0.01  0   10 
    ALEXANDER MIXING 
      1.1 
    ELECTRON TEMPERATURE 
      1000. 
    COMPRESS WRITE32 
    STRUCTURE BONDS 
 &END 

 &SYSTEM 
   POINT GROUP 
    AUTO 
   SYMMETRY 
    4 
   CELL 
    2.802    1.0    5.7155     1.0  1.0  1.0    (alat=3.962,
c/a=7*sqrt(2/3)) 
   CUTOFF 
    40.000 
   ANGSTROMS 
   STATES 
    22 
   SCALE 
   TESR 
     3 
   KPOINTS MONKHORST-PACK fULL 
    7 7 1 
 &END 

 &ATOMS 
*Ptr_PBE   KLEINMAN-BYLANDER 
   LMAX=F LOC=S 
   3 
    0    0   0 
   1/3  2/3  1/7 
   2/3  1/3  2/7 
*H_GIA 
  LMAX=S 
   1 
   0   0   5/14   ! H-placed in a FCC hollow site 
  CONSTRAINTS 
   FIX ATOMS 
    2 
    1  2 
  END CONSTRAINTS 
 &END 

 &BASIS 
   PSEUDO AO 3 
      0  1  2 
   SKIP 
 &END 
 &DFT 
   GRADIENT CORRECTION PBEX PBEC 
 &END