1. Practice #3: Electronic structure
Yong-Hyun Kim
NST551

2. Scf calculation
To plot DOS, band structure, charge density, you have to run scf calculation first.
Modify the INCAR from the INCAR used in practice #2.
LORBIT = 11
LWAVE=.TRUE.
LCHARG=.TRUE.
Run scf calculation.

3. Density of State (DOS)
For DOS calculation, the CHGCAR from previous scf calculation is needed.
Copy previous CONTCAR to POSCAR.
Modify the INCAR from the INCAR used in scf calculation.
ICHARG = 11
NEDOS = 4000
LORBIT = 11
ISMEAR = -5
NSW = 0
IBRION = -1
LCHARG=.FALSE.
Increase the number of sampling k-point
Ex) => (2times)
Run non-scf calculation.
Extract a file ‘DOS0’ to plot total DOS.
> vasp-ldos.sh DOSCAR –np 0

4. Density of State (DOS) Plot ‘DOS0’ using gnuplot. <graphene>

5. Band structure
For band calculation, the CHGCAR from previous scf calculation is needed.
Copy CONTCAR to POSCAR
Modify the INCAR from the INCAR used in scf calculation.
ICHARG = 11
NSW = 0
IBRION = -1
Modify the KPOINTS from the KPOINTS used in scf calculation.
Graphene 10 Line-mode rec ! gamma !M !K
The number of grid per each passes.
High symmetry points (sampling passes).

6. Band structure Run non-scf calculation.
Extract a file ‘band.dat’ to plot band structure
> bandplot.x
Plot 'band.dat' using gnuplot. Γ 𝑀 𝐾 Γ 𝐿 Γ 𝑋 𝑈 𝐾 Γ
<graphene>
<Si>

7. Charge density
For charge density calculation, the WAVECAR from previous scf calculation is needed.
Copy CONTCAR to POSCAR
Modify the INCAR from the INCAR used in scf calculation.
Run non-scf calculation.
Download charge density file 'PARCHG ' to window.
> sz PARCHG
ISTART=1
LPARD=.TURE.
IBAND=1
KPUSE=5
LSEPB=.TURE.
LSEPK=.TURE.
N-th band you want to plot.
N-th k-point you want to plot.
N-th band
N-th k-point

8. Charge density <graphene> <Si>
Plot 'PARCHG.000#.000#' using a program VESTA in window.
You can download VESTA from following link
Check the energy and k-point coordination which you set from the PROCAR.
<graphene>
<Si>

9. VESTA To see the charge density, you need to use the program VESTA.
Rename the file 'PARCHG.000#.000#' you downloaded with special form like 'xxxxxx CHGCAR'
Run the VESTA, and open the file 'xxxxxx CHGCAR'

10. Appendix: Gnuplot commands
Naming axis
> set xlab "label"
> set ylab "label"
> set zlab "label"
Set axis ranges
> set xrange[min:max]
> set yrange[min:max]
> set zrange[min:max]
Canceling all setting
> set autoscale // for all axis
> set autoscale 'x' // for x-axis
Plotting several functions
> pl 'filename' u 1:2 w l t 'text1', 'filename' u 1:3 w l t 'text2'
Shifting axis
> pl 'filename' u ($1+100):2 w l // x-axis +100
> pl 'filename' u 1:($2*100) w l // y-axis * 100