Fcc Si bandstructure

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Task

Computation of the bandstructure in fcc Si along L-Γ-X-U and K-Γ.

Input

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

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

• k points along the line $L-\Gamma -X-UK-\Gamma$.
• 10 points per line.
• Keyword line to generate bandstructure.
• In reciprocal coordinates.
• All points with weight 1.
• Example bandstructure should look like this:

CHGCAR

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

CALCULATION

• To copy the self-consistent charge density of example fccSidos to your current working directory, type:

cp ../fccSidos/CHGCAR .

• You must do this otherwise VASP can not read the CHGCAR and will terminate.

• To plot the bandstructure use p4vasp:

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

Download

fccSiband.tgz

Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy  > graphite interlayer distance  > List of tutorials