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    INCAR KPOINTS POSCAR

    Au bulk (0-scf) INPUT FILES

    ()

    :

    (O2): 1. Electronic Structure : Basic Theory and Practical Methods

    by Richard M. Martin ( Cambridge University Press ) 2004

    2. :

    `1998

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    Au bulk :()

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    INCARKPOINTS POSCAR

    ()0-scf input files

    Fe(OUTCAR)

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    Fe bulk:

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    Au-bulk Au-bulk

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    Fe bulk(spin up) Fe bulk(spin down)

    Fe-bulk (spin up) Fe-bulk (spin down)

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    INCAR

    System = Au 3-layer fcc 001RWIGS = 1.503ISIF = 2NSW = 50IBRION = 2LVTOT = .TRUE.

    Surface :Au layer fcc 001

    KPOINTS

    10x10x10Monkhorst10 10 10 0 0

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    POSCAR(1-layer Au)Au 1-layer fcc 001

    4.06447

    0.70710678118664010 0.0000000000000000 0.0000000000000000

    0.0000000000000000 0.70710678118664010 0.0000000000000000

    0.0000000000000000 0.0000000000000000 2.4603453832849054

    1

    Direct

    0.0000000000000000 0.0000000000000000 0.0000000000000000

    POSCAR(3-layer Au)Au 3-layer fcc 001

    4.06447

    0.70710678118664010 0.0000000000000000 0.0000000000000000

    0.0000000000000000 0.70710678118664010 0.00000000000000000.0000000000000000 0.0000000000000000 3.4603453832849054

    3

    Direct

    0.5000000000000000 0.5000000000000000 0.1444942468503968

    0.0000000000000000 0.0000000000000000 0.00000000000000000.5000000000000000 0.5000000000000000 -0.1444942468503968

    bulklattice constant

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    POSCAR(5-layer Au)Au 5-layer fcc 001

    4.06447

    0.70710678118664010 0.0000000000000000 0.0000000000000000

    0.0000000000000000 0.70710678118664010 0.0000000000000000

    0.0000000000000000 0.0000000000000000 4.4603453832849054

    5

    Direct

    0.0000000000000000 0.0000000000000000 0.2241978849080966

    0.5000000000000000 0.5000000000000000 0.1120989423540483

    0.0000000000000000 0.0000000000000000 0.0000000000000000

    0.5000000000000000 0.5000000000000000 -0. 1120989423540483

    0.0000000000000000 0.0000000000000000 -0.2241978849080966

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    Surface energy:

    layer Energy

    Surface

    energy Work-fun1 -3.0251699 0.6826302 6.50120

    3 -11.742689 0.714301 5.60317

    5 -20.579679 0.6862363 5.52824

    1

    ( )2 slab bulk E NE

    Ebulk =-4.3904303

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    Au Work function

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    INCAR

    System = Fe 3-layer fcc 001

    RWIGS = 1.302ISIF = 2NSW = 50IBRION = 2ISPIN = 2LVTOT = .TRUE.MAGMOM = 1*3

    Surface :Fe layer fcc 001

    ex:Fe Co Ni

    KPOINTS

    10x10x10Monkhorst10 10 10 0 0

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    POSCAR(1-layer Fe)Fe 1-layer bcc 001

    2.84322

    1.0000000000000000 0.0000000000000000 0.0000000000000000

    0.0000000000000000 1.0000000000000000 0.0000000000000000

    0.0000000000000000 0.0000000000000000 3.5171390184368425

    1

    Direct

    0.0000000000000000 0.0000000000000000 0.0000000000000000

    POSCAR(3-layer Fe)Fe 3-layer bcc 001

    2.84322

    1.0000000000000000 0.0000000000000000 0.0000000000000000

    0.0000000000000000 1.0000000000000000 0.00000000000000000.0000000000000000 0.0000000000000000 4.5171390184368434

    3

    Direct

    0.5000000000000000 0.5000000000000000 0.1106895311300437

    0.0000000000000000 0.0000000000000000 0.00000000000000000.5000000000000000 0.5000000000000000 -0.1106895311300437

    bulklattice constant

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    POSCAR(5-layer Fe)Fe 5-layer bcc 001

    2.84322

    1.0000000000000000 0.0000000000000000 0.0000000000000000

    0.0000000000000000 1.0000000000000000 0.0000000000000000

    0.0000000000000000 0.0000000000000000 5.5171390184368443

    5

    Direct

    0.0000000000000000 0.0000000000000000 0.1812533627770226

    0.5000000000000000 0.5000000000000000 0.0906266813885113

    0.0000000000000000 0.0000000000000000 0.0000000000000000

    0.5000000000000000 0.5000000000000000 -0.0906266813885113

    0.0000000000000000 0.0000000000000000 -0.1812533627770226

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    Surface energy: 1 ( )2

    slab bulk E NE

    layer

    Energy

    Surface

    energy Work-fun

    magnetization

    1 -5.4657303 1.34624135 4.05578 3.2010

    3 -21.953274 1.2606825 3.85219 8.3512

    5 -38.260359 1.265353 3.91102 13.1293

    =-8.18213

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    F W k f ti

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    Fe Work function

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    CO

    2

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    Binding Energy = ( E(C-sp) + E(O-sp) ) - E(CO-sp)

    = (1.2394548 + 1.5027893) - 14.821845

    = 12.0796009eV

    CO

    C 2mB

    CO


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