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Cu Surface

  • Origin: DFT optimized structure
  • Dimension: 3

Input File Settings

# Lattice of the Cu(111) surface
Lattice
    transx = 20
    transy = 10
    
    vectors
        2.51883   0.00000   0.00000
        0.00000   4.36274   0.00000
        0.00000   0.00000   1.00000
    end
End

Grid Points, on-top

# On-top grid points of the Cu(111) surface
Grid
    points
        0.00000   0.00000   0.00000
        1.25942   2.18137   0.00000
    end
End

Grid Points, hollow

# Hollow grid points of the Cu(111) surface
Grid
    points
        0.00000   1.45518   0.00000
        0.00000   2.90908   0.00000
        1.25942   0.72771   0.00000
        1.25942   3.63655   0.00000  
    end
End

Grid Points, bridge

# Bridge grid points of the Cu(111) surface
Grid
    points
        0.00000   2.18137   0.00000
        0.62971   1.09068   0.00000
        0.62971   3.27205   0.00000
        1.25942   0.00000   0.00000
        1.88912   1.09068   0.00000
        1.88912   3.27205   0.00000
    end
End