Fcc Si bandstructure: Difference between revisions

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== Input ==
== Input ==
=== {{TAG|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


=== {{TAG|INCAR}} ===
=== {{TAG|INCAR}} ===
Line 33: Line 43:
   0.37500  0.7500  0.37500    1
   0.37500  0.7500  0.37500    1
   0.00000  0.00000  0.00000    1
   0.00000  0.00000  0.00000    1
=== {{TAG|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


=== {{TAG|CHGCAR}} ===
=== {{TAG|CHGCAR}} ===

Revision as of 06:49, 3 May 2017



Task

Compute the bandstructure in fcc Si along L-Γ-X-U and K-&Gamma.

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

CHGCAR

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

CALUCLATION

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

Download

fccSiband.tgz


To the list of examples or to the main page