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
{{Template:Bulk_systems - Tutorial}}


'''Mind''': For this calculations you need the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]].
== Task ==
----
 
*{{TAG|INCAR}}
Computation of the bandstructure in fcc Si along L-Γ-X-U and K-Γ.
  System = fcc Si  
 
  ICHARG=11 #charge read file
== Input ==
  ENCUT  =    240
 
  ISMEAR = 0; SIGMA = 0.1;
=== {{TAG|POSCAR}} ===
  LORBIT=11
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}} ===
  {{TAGBL|System}} = fcc Si  
  {{TAGBL|ICHARG}} = 11 #charge read file
  {{TAGBL|ENCUT}} =    240
  {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
  {{TAGBL|LORBIT}} = 11


*{{TAG|KPOINTS}}
=== {{TAG|KPOINTS}} ===
  k-points for bandstructure L-G-X-U K-G
  k-points for bandstructure L-G-X-U K-G
   10
   10
Line 27: Line 41:
   0.00000  0.00000  0.00000    1
   0.00000  0.00000  0.00000    1


*{{TAG|POSCAR}}
*k points along the line <math>L - \Gamma - X - U K - \Gamma</math>.
fcc Si:
*10 points per line.
  3.9
*Keyword ''line'' to generate bandstructure.
  0.5 0.5 0.0
*In reciprocal coordinates.
  0.0 0.5 0.5
*All points with weight 1.
  0.5 0.0 0.5
*Example bandstructure should look like this:
    1
[[File:Fig Si 5.png|300px]]
cartesian
0 0 0


*{{TAG|CHGCAR}}
=== {{TAG|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.
 
==  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 {{TAG|CHGCAR}} and will terminate.
 
*To plot the bandstructure use p4vasp:
[[File:Fig Si 6.png|800px]]


== Used INCAR Tags ==
'''Mind''': For this calculations you need the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]].
{{TAG|ENCUT}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|LORBIT}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/fccSiband.tgz fccSiband.tgz]
[[Media:FccSiband.tgz| fccSiband.tgz]]
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
{{Template:Bulk_systems}}


[[Category:Examples]]
[[Category:Examples]]

Latest revision as of 08:15, 21 February 2020

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 .
  • 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