BAND STRUCTURE of MoS2 (2D) layer using TURBOMOLE (RIPER) [TUTORIAL]
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/1M....
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/RIPE...) that I have written.
Relevant Links:
TURBOMOLE Manual: https://www.turbomole.org/wp-content/...
RIPER-Tools Web App: https://ripertools.turbomole.org
Python script for band plotting: https://github.com/manassharma07/RIPE...
Tutorial Input and output files: https://www.bragitoff.com/wp-content/...
Database link for MoS2 structure and reference band structure: https://cmrdb.fysik.dtu.dk/c2db/row/M...
Turbomole Tutorials Playlist: • TURBOMOLE Tutorials for Beginners
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