Fcc Si bandstructure: Difference between revisions

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----
----
*{{TAG|INCAR}}
*{{TAG|INCAR}}
  System = fcc Si  
  {{TAGBL|System}} = fcc Si  
  ICHARG=11 #charge read file
  {{TAGBL|ICHARG}} = 11 #charge read file
  ENCUT  =    240
  {{TAGBL|ENCUT}} =    240
  ISMEAR = 0; SIGMA = 0.1;
  {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
  LORBIT=11
  {{TAGBL|LORBIT}} = 11


*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}
Line 40: Line 40:
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]].
== Used INCAR Tags ==
{{TAG|ENCUT}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|LORBIT}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}


== Download ==
== Download ==

Revision as of 10:43, 15 March 2017

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.


System = fcc Si 
ICHARG = 11 #charge read file
ENCUT  =    240
ISMEAR = 0; SIGMA = 0.1;
LORBIT = 11
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
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

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

Download

fccSiband.tgz


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