Fcc Si bandstructure: Difference between revisions

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directory, type: $ cp ../fccSidos/CHGCAR . You must do this otherwise VASP can not read the {{TAG|CHGCAR}} and will terminate.
directory, type: $ 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|600px]]
(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]].

Revision as of 09:56, 12 May 2017

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


To the list of examples or to the main page