Fcc Si bandstructure: Difference between revisions

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


'''Mind''': For this calculations you need the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]].
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== Task ==
== Task ==
Compute the bandstructure in fcc Si along L-Γ-X-U and K-&Gamma.


== Input ==
== Input ==
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==  CALUCLATION ==
==  CALUCLATION ==


'''Mind''': For this calculations you need the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]].


== Download ==
== Download ==

Revision as of 06:48, 3 May 2017



Task

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

Input

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.

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