Fcc Si bandstructure: Difference between revisions

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*CHGCAR
*CHGCAR
This calculation needs a converged charge density as input ([[TAG|ICHARG]]=11).
This calculation needs a converged charge density as input ({{TAG|ICHARG}}=11).
You may use the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]].
You may use the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]].



Revision as of 14:15, 5 June 2012

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.

Download

2_3_fccSi_band.tgz


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