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.

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• 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

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