How to run a Periodic DFT calculation using RIPER module of TURBOMOLE? [TUTORIAL]
Channel: Phys Whiz
Date: 2023-12-08

In this tutorial, I show you all how to run a PERIODIC density functional theory (DFT) calculation using the TURBOMOLE's RIPER module in a step-by-step fashion. RIPER module allows to run both molecular and periodic DFT calculations using the resolution of identity (RI) approximation (density fitting) for the Coulomb term.

I walk through all the steps, starting from the explanation of some basic concepts needed to the creation of the input file and finally running a calculation for the Silicon cubic crystal with 3D periodic boundary conditions.

This tutorial also serves as a mini tutorial on using the 'define' utility and is a follow-up to my previous tutorials on RIPER.

Tutorial directory and files can be found here: https://www.bragitoff.com/wp-content/uploads/2023/12/Si_Energy_DFT_Calculation_3D_Turbomole.zip

# RIPER Tools Web App: https://ripertools.turbomole.org/

# TURBOMOLE Documentation: https://www.turbomole.org/turbomole/turbomole-documentation/

# Turbomole Tutorials Playlist: https://www.youtube.com/playlist?list=PLUhYFZgYOn8eyto8fKCjzzcUo_5bcVMWk

Following are the timestamps:
Introduction 0:00
Web app for Input Creation 01:57
Creating control file 12:09
Running riper 20:24
Understanding output: 24:46
Visualizing the output: 31:38


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