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Calculate Si Band Structure

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15 views

Calculate Si Band Structure

Uploaded by

rohit kumar
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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Calculate Band Structure of Si Using VASP

The Si crystal are just two sets of FCC lattice with a displacement of (a/4,a/4,a/4), where a is the
length of the conventional cubic lattice. In this calculation chose a FCC primitive unit cell with 2
atoms in the unit cell

Files need by vasp: INCAR, KPOINTS, POSCAR, POTCAR

INCAR : Contains all the control parameter


KPOINTS : Contains the K-point Sampling scheme
POSCAR : Contains information on unit cell and the basis atoms
POTCAR : Pseudo-Potential File used by VASP

To calculate the Band structure, we need to first run self-consistently to get the charge density, and
then fix the charge density and do a non-self consistent run at desired K points to get the band
structure.

Step 1.--Run self-consistently to get the charge density.

Here are the sample files:


The INCAR file

SYSTEM = Si
Startparameter for this run:
NWRITE = 2; LPETIM=F write-flag & timer
PREC = medium medium, high low
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG =11 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
Electronic Relaxation 1
NELM = 90; NELMIN= 8; NELMDL= 10 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = .FALSE. real-space projection
Ionic relaxation
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW = 0 number of steps for IOM
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 2 stress and relaxation
POTIM = 0.10 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
DOS related values:
ISMEAR = -1 ; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
Write flags
LWAVE = T write WAVECAR
LCHARG = T write CHGCAR
The KPOINT file:
Use Automatic Mesh generation. For semiconductors, a 4x4x4 mesh is usually good enough.

Monkhorst Pack
0
Monkhorst Pack
444
000

The POSCAR file:


Use the FCC primitive unit cell for Si, Thus there are 2 atoms in a unit cell.

Si
5.38936
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
2
Cartesian
0.0000000000000 0.0000000000000 0.0000000000000
0.2500000000000 0.2500000000000 0.2500000000000

The POTCAR file

You don’t need to worry about this file since it is provided by VASP. All you need to do is to copy
the correct file from the VASP pseudo-potential library. If you are dealing with a compound, then
you need to concat multiple files together, using Unix command “cat”. Once we have all the files,
we issue a command to run vasp, as “./vasp”

After this step is completed, we should now have the charge density, which is contained in
CHGCAR file. In order to get band structure, we need to do non-self consistent run on each desired
K point, by connecting these information, we can get the E~K dispersion relation, which is the
Band structure.

Step 2.—Get energy for each K points based on the charge density we got from the first job.

We need to modify one line in INCAR, which is

ICHARG = 11 charge: 1-file 2-atom 10-const

ICHARG=11 means reading charge density from CHGCAR and it is kept constant during the
subsequent run.

We also need to modify the KPOINT file, to specify along which direction(Usually some
high symmetry direction) we need VASP to calculate the energy
k-points along high symmetry lines

10 ! 10 intersections
Line-mode
rec
0 0 0 ! gamma
0.5 0.5 0 !X
0.0 0.0 0 ! gamma
0.5 0.5 0.5 !L

By specifying the Line-mode, VASP automatically interpolate between the points you want to
calculate. The above file instructs VASP to calculate the energy at each K point between Gamma
point and X point, Gamma point and L point. Along each line, 10 K points are calculated.

Having modified these two files, we rerun the vasp again and we will get all the information we
need to plot the band structure.(contained in EIGENVAL file)

EIGENVAL File has lines as follows:

0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3333333E-01


1 -21.632040
2 -9.754199
3 -5.197801
4 -5.196939
5 1.133157
6 2.201512
7 2.205399
8 4.689702

The first line is just the K point, the following 8 lines tell us the energy of 8 bands at that particular
energy point. You can visualize these information using any plotting tool. Since you have the
Energy of the bands at each K point, this is exactly what you want – the Band Structure.

Step 3.Plot the Band Structure of Si

We all know that in E~K Diagram the Y-axis is actually (E-Ef). In EIGENVAL File we get the
value of E. So we have to subtract the Fermi energy (Ef ) from each of the above point. The Fermi
Energy can be read from the DOSCAR File.

DOSCAR File has lines as follows:

2 2 0 0
0.3689737E+02 0.2467081E-09 0.2467081E-09 0.1400000E-08 0.1000000E-15
0.000000000000000E+000
CAR
Si
12.36018671 -23.25071749 301 -2.13590715 1.00000000
-23.251 0.0000E+00 0.0000E+00
-23.132 0.0000E+00 0.0000E+00
The value underlined is your Fermi energy. Subtract this value from each of the E-Value
and plot it in any plotter of your choice. (MS EXCEL, GNUPLOT, ORIGIN etc.)

The Band structure of Si is as shown in figure below

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