Fcc Si bandstructure

Description: compute the bandstructure in fcc Si along L-Γ-X-U and K-Γ

Mind: For this calculations you need the CHGCAR file of the fcc Si DOS example.

INCAR

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

KPOINTS

k-points 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

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

CHGCAR

This calculation needs a converged charge density as input (ICHARG=11). You may use the CHGCAR file of the fcc Si DOS example.

Used INCAR Tags

ENCUT, ICHARG, ISMEAR, LORBIT, SIGMA, SYSTEM

Download

fccSiband.tgz

To the list of examples or to the main page