Scripts-BAND STRUCTURE
 

Normal Band Structure

 

There are mainly two type of EIGENVAL file

 

(1) Non-spin polarization

(2) Spin polarization (both Collinear and Noncollinear calculation)

 

The Bandstructure from the EIGENVAL file can be plot with the code in the .rar file. Just copy the EIGENVAL file in windows with the help of winscp. Run the code (both code and EIGENVAL file must be in same folder) and get output file/files in case of spin unpolarized and polarized case. Plot the .txt file in origin and see the band structure. For more details you can contact me. For using in linux system run the code using command
./polar_band.out (create two file)
or
./unpolar_band.out (create one file)
with the help of GNU plot you can easily plot the band structure.

 

FAT Band

 

The most general script to investigate the band structure of materials using LORBIT=11 was developed and please find it below.

 

Many type of approaches are used by the researcher, which provide two type of PROCAR file

 

(i) Non-Spin polarization and Spin polarization (Collinear)

 

PROCAR file containing band information of each atom (and total) with the detail contribution of different orbital.

 

(ii) Spin-orbit coupling and Non-Collinear Calculation

 

PROCAR file with x, y and z direction dependency of spin of each atom alongwith the contribution of different orbital.

 

This script is free but acknowledgement is necessary. The code is developed by Dr. Ranjit Thapa and Mr. Dong bin Shin

 

After extract of output file, the plot of fat band is easy by the help of GNUplot. The script and two type of PROCAR file is given below, please download them and before use the script FAT_PROCAR_V2.0.out in linux OS change the file name from PROCAR_soc to PROCAR and from PROCAR_normal to PROCAR.

 

The Graph given below have been plot using the script, representing the contribution of s-orbital on band structure of one atom in the Si primitive cell.

 
   
 

Using this script it is possible to plot any type of combination like layer projected band structure,one atom band structure, orbital with phase - band structure.

 

Download Files

 

Band-EIGENVAL.rar

 

FAT_PROCAR.rar

 

Orbital projected band structure using VASP.pdf