BAND STRUCTURE of MoS2 (2D) layer using TURBOMOLE (RIPER) [TUTORIAL]
Channel: Phys Whiz
Date: 2023-12-15

In this tutorial, I show in detail, the process to calculate and plot the band structure of a 2D material (MoS2), using the RIPER module of the TURBOMOLE electronic structure package. The tutorial shows how to reproduce the band structure of MoS2 found on the C2DB website (https://cmrdb.fysik.dtu.dk/c2db). 

I walk through the procedure of obtaining the cell parameters and atomic coordinates from the C2DB database (https://c2db.fysik.dtu.dk/material/1MoS2-1). 
I also show the procedure to convert the Extended XYZ format to CIF file and finally to RIPER input. Using the RIPER-Tools web app (https://ripertools.turbomole.org/). 
I generate the high symmetry path for band structure calculation.
The plotting of the band structure is achieved using a python script (https://github.com/manassharma07/RIPER-Tools-for-TURBOMOLE/blob/main/band_plotting_examples/2D_MoS2/bands_plotter_RKS.py) 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/2D_MoS2/bands_plotter_RKS.py
Tutorial Input and output files: https://www.bragitoff.com/wp-content/uploads/2023/12/MoS2.zip
Database link for MoS2 structure and reference band structure: https://cmrdb.fysik.dtu.dk/c2db/row/MoS2-b3b4685fb6e1 
Turbomole Tutorials Playlist: https://www.youtube.com/playlist?list=PLUhYFZgYOn8eyto8fKCjzzcUo_5bcVMWk

# Timestamps
0:00 Introduction 
0:41 Obtaining structure and lattice information for MoS2
1:45 Downloading and explaining extended XYZ format
2:15 Converting extended XYZ to CIF or RIPER input
2:54 Generating band input from CIF
3:52 Using terminal to create input files for the calculation
8:23 Running RIPER
8:44 Downloading Python bandstructure plotting script
10:44 Explaining bands.xyz format and python script
14:33 Plotting the band structure

# 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