Fcc Si bandstructure: Difference between revisions

From VASP Wiki
 
(8 intermediate revisions by one other user not shown)
Line 1: Line 1:
{{Template:Bulk_systems}}
{{Template:Bulk_systems - Tutorial}}


== Task ==
== Task ==
Line 47: Line 47:
*All points with weight 1.
*All points with weight 1.
*Example bandstructure should look like this:
*Example bandstructure should look like this:
[[File:Fig Si 5.png|400px]]
[[File:Fig Si 5.png|300px]]


=== {{TAG|CHGCAR}} ===
=== {{TAG|CHGCAR}} ===
Line 55: Line 55:
==  CALCULATION ==
==  CALCULATION ==


*To copy the self-consistent charge density of example fccSidos to your current working
*To copy the self-consistent charge density of example fccSidos to your current working directory, type:  
directory, type: $ cp ../fccSidos/CHGCAR . You must do this otherwise VASP can not read the {{TAG|CHGCAR}} and will terminate.
cp ../fccSidos/CHGCAR .
* You must do this otherwise VASP can not read the {{TAG|CHGCAR}} and will terminate.


*Start p4vasp:
*To plot the bandstructure use p4vasp:
> p4v [vasprun.xml]
[[File:Fig Si 6.png|800px]]
(figure missing)


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


== 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