Calculating and Plotting BAND STRUCTURE of SILICON BULK-3D Crystal using TURBOMOLE (RIPER)[TUTORIAL]
Channel: Phys Whiz
Date: 2023-12-10

In this tutorial, I show in detail, the process to calculate and plot the band structure of a bulk 3D material with Silicon (Cubic Diamond structure) as example, using the RIPER module of the TURBOMOLE electronic structure package. The tutorial shows how to reproduce the band structure of Si found on the materials project website. 
To perform a periodic DFT calculation with TURBOMOLE, one needs to provide the atomic coordinates as well as the Cell parameters. Additionally, one requires the high symmetry points and the path for the band structure to calculate and plot the band structure. 
I show how to obtain all these using the RIPER-TOOLS WEB APP. From obtaining a primitive CIF to plotting the band structure, I walk you through all the steps in detail.
The plotting of the band structure is achieved using a python script that I have written.

# Relevant Links:
TURBOMOLE Manual: https://www.turbomole.org/wp-content/uploads/Turbomole_Manual_7-7-1.pdf
RIPER-Tools Web App: https://ripertools.turbomole.org
Python script for band plotting: https://github.com/manassharma07/RIPER-Tools-for-TURBOMOLE/blob/main/band_plotting_examples/3D_Si/bands_plotter_RKS.py
Tutorial Input and output files: https://www.bragitoff.com/wp-content/uploads/2023/12/Si_3D_bandstructure_calculation_turbomole.zip
Turbomole Tutorials Playlist: https://www.youtube.com/playlist?list=PLUhYFZgYOn8eyto8fKCjzzcUo_5bcVMWk

# Timestamps
0:00 Introduction 
2:10 Obtaining Primitive CIF
4:06 Generating band input from CIF
5:46 Understanding the input format
8:17 Using terminal to create input files for the calculation
12:55 Running RIPER
13:43 Downloading Python bandstructure plotting script
15:03 Going through the output
16:21 Downloading bands.xyz
16:55 Plotting the band structure
22:03 Band structure plot visualized

# Some useful commands used in the tutorial:

## Setup the environment variables
export TURBODIR=/path/to/turbomole/
source $TURBODIR/Config_turbo_env


## Setup  for parallel execution
export PARA_ARCH=SMP
export OMP_NUM_THREADS=4
source $TURBODIR/Config_turbo_env