How to do Local DOS calculation of Ni (100) Surface

We take the example of the surface of Nickel (100)

POSCAR

fcc (100) surface                       
   3.53000000000000     
     0.5000000000000000    0.5000000000000000    0.0000000000000000
    -0.5000000000000000    0.5000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0000000000000000
   Ni
     5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.5000000000000000  0.5000000000000000  0.1000000000000014   F   F   F
  0.0000000000000000  0.0000000000000000  0.2000000000000028   F   F   F
  0.5000000000000000  0.5000000000000000  0.3004245271852446   T   T   T
  0.0000000000000000 -0.0000000000000000  0.3959414474619545   T   T   T
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

INCAR

general: 
   SYSTEM = clean (100) Ni surface
   ENMAX = 270 
   ISMEAR =   -5
   ALGO= Normal 

 spin:
   ISPIN=2
   MAGMOM = 5*1

   LORBIT = 11  # lm and site decomposed DOS inside PAW spheres

Using the tetrahedron method (with Blöchl corrections).
LM and site decomposed DOS.

KPOINTS

K-Points
0
Monkhorst-Pack
9 9 1
0 0 0

POTCAR

Download the pseudopotential file from this link Ni100clean_LDOS.tgz

SCF calculation

First we need to do a scf calculation to get the CHGCAR file

/Ni-sur_ldos> vasp_std

DOS calculation

To do the band calculation we need to modify the INCAR and KPOINTS files as follows:

INCAR

general:
  SYSTEM = clean (100) Ni surface
  ENMAX = 270
  ISMEAR =   -5
  ALGO = Normal 
    
spin:
  ISPIN = 2
  MAGMOM = 5*1   
    
  LORBIT = 11  # lm and site decomposed DOS inside PAW spheres

Using the tetrahedron method (with Blöchl corrections).
LM and site decomposed DOS.

KPOINTS

k-points
0
Monkhorst-Pack
9 9 1
0 0 0

/Ni-sur_ldos> vasp_std

To plot the bandstructure use p4vasp: To install the GUI click here
To use the GUI run in working directory

/Ni-sur_band> p4v [vasprun.xml]

At the end of the OUCAR file the information on the local charge and magnetization is given.

total charge # of ion s p d tot ---------------------------------------- 1 0.461 0.316 8.331 9.108 2 0.483 0.466 8.323 9.273 3 0.484 0.462 8.324 9.270 4 0.490 0.481 8.329 9.300 5 0.472 0.337 8.341 9.150 ---------------------------------------- tot 2.390 2.062 41.648 46.100 total charge # of ion s p d tot ---------------------------------------- 1 -0.003 -0.019 0.715 0.692 2 -0.008 -0.023 0.619 0.588 3 -0.007 -0.024 0.620 0.589 4 -0.008 -0.024 0.622 0.591 5 -0.004 -0.020 0.705 0.681 ---------------------------------------- tot -0.030 -0.110 3.281 3.141

Using LORBIT=1 and changing RWIGS the total number of electrons within the spheres coud be adapted (nickel pseudo-potential has a valence of 10).

Enhancement of the magnetic moment at the surface.

Magnetic moment int the center "bulk like".

The surface and bulk projected-DOS plotted for each spin component spearately should show a band narrowing and larger exchange splitting at the surface: