Python tool interface with VASPkit. This allow you to plot band and DOS.
In order to use this tool you have to install: Vaspkit: https://vaspkit.com/ Python3
Matplolib
Numpy
Pandas
pip3 install numpy pandas matplotlib
Then you need the file generate by vaspkit.
First make one directory name band_dos go inside and create band and dos directories and make the appropriate calculation using vaspkit.
When you have your results, you can generate using VASPKIT, the data needed for the plot of band and DOS.
For band at the PBE level you have to use the next commands:
vaspkit -task 211 -file POSCAR
vaspkit -task 213 -file POSCAR
For band at the metaGGA or hybrid functional level:
vaspkit -task 303 -file POSCAR
vaspkit -task 252 -file POSCAR
vaspkit -task 254 -file POSCAR
For dos at all level:
vaspkit -task 111 -file POSCAR
vaspkit -task 113 -file POSCAR
These commands will generate different files.
For the band calculation that will generate files of each elements in your system with the information of the projected band. For the KN8 structure that will generate the files:
BAND.dat PBAND_K.dat PBAND_N.dat
Where BAND.dat contain the full band structure, PBAND_K.dat contain the projection of the K element over the band structure and PBAND_N.dat contain the projection of the N element over the band structure.
The same kind of files will be obtain for the DOS. For the KN8 structure that will generate the files:
PDOS_K.dat TDOS.dat PDOS_N.dat
Where TDOS.dat contain the full DOS, PDOS_K.dat contain the projected DOS of the K element and PDOS_N.dat contain the projected DOS of the N element.
Then we use these files to plot the BAND-DOS plot. For that one can use the script bdkit.
First to install the bdkit, you have to download all the files and put bdkit in your path.
Then open bdkit and add the path of your python3 binary (which python3).
Then you can use it:
bdkit -h
usage: BDkit1.0 [-h] [-t TITLE] [-lf LABELFIG] [-yl YLEGEND] [-emin EMIN] [-emax EMAX] [-dpi DPI]
kindatm typeatm typeorb colors
positional arguments:
kindatm number of the different elements in your compound
typeatm name of the elements in this way 'N,O'
typeorb label of the orbitals in this way 's,p;d
colors color of the orbitals, same lenght as the typeorb, 'blue,red;green'
optional arguments:
-h, --help show this help message and exit
-t TITLE, --title TITLE title of the figure
-lf LABELFIG, --labelfig LABELFIG label of the figure
-yl YLEGEND, --ylegend YLEGEND y position of the legend
-emin EMIN, --emin EMIN minimum energie
-emax EMAX, --emax EMAX maximum energie
-dpi DPI, --dpi DPI value of the image dpi
Example for a calculation of a compound with Pb and N atoms:
bdkit 2 "N,Pb" "p;s,p" "green;blue,red"