How to do Band Structure Calculation

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

POSCAR

fcc Si:
 3.9
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
0 0 0

     Fcc Si lattice constant of 3.9  .
    1 atom per unit cell.

 

INCAR

System = fcc Si
ISTART = 0 ; ICHARG = 2
ENCUT = 240
ISMEAR = 0; SIGMA = 0.1

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

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0

 

POTCAR

Download the pseudopotential file from this link POTCAR

NB: you can download the input files from fccSi.tgz

 

SCF calculation

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

/Si_band> vasp_std

 

BAND calculation

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

INCAR

general:
 System = fcc Si 
 ICHARG=11 #charge read file
 ENCUT  =    240
 ISMEAR = 0; SIGMA = 0.1;
 LORBIT=11

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

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

 /Si_band> vasp_std

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

  /Si_band> p4v [vasprun.xml]
  
  

Download

fccSiband.tgz