How to do a Band Structure calculation of Ni (100) Surface

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

 

We need the 4 input files for a SCF calculation and modified INCAR KPOINT files for band calculation

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

   ICHARG = 2
 general:
   SYSTEM = clean (100) nickel surface
   ENMAX  = 270
   ISMEAR =   2 ; SIGMA = 0.2
   ALGO= Normal

 spin:
   ISPIN=2
   MAGMOM = 5*1

Initial charge density form overlapping atoms.
    Energy cutoff of 240 eV from POTCAR file.

 

KPOINTS

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

 

• 13 k points along line ${\displaystyle \Gamma -X-M-\Gamma }$.
• The coordinates are given in reciprocal coordinates.
• Each point has weight 1.

 

POTCAR

Download the pseudopotential file from this link Ni100clean_band.tgz

SCF calculation

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

/Ni-sur_band> vasp_std

 

BAND calculation

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

INCAR

   ICHARG = 11
 general:
   SYSTEM = clean (100) nickel surface
   ENMAX  = 270
   ISMEAR =   2 ; SIGMA = 0.2
   ALGO= Normal

 spin:
   ISPIN=2
   MAGMOM = 5*1

   LORBIT = 11

ICHARG=11: Read in charge density (1) and do not update it (+10) - non-selfconsistent run.
 

KPOINTS

kpoints for bandstructure L-G-X-U K-G
 10
line
reciprocal
  0.50000  0.50000  0.50000    1
  0.00000  0.00000  0.00000    1

  0.00000  0.00000  0.00000    1
  0.00000  0.50000  0.50000    1

  0.00000  0.50000  0.50000    1
  0.25000  0.62500  0.62500    1

  0.37500  0.7500   0.37500    1
  0.00000  0.00000  0.00000    1

 

/Ni-sur_band> 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]