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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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