TutorialDFT

(Possibly incorrect) solutions to the 2019 DFT Tutorial.

Content

This repository contains only the scripts and final plots, not the calculated data.

Usage

Modify the variables base, cmd_fleur, cmd_inpgen in fleurpy/computer.py to reflect your local computer.

Modify the variable stages = {...} in e.g. tut7_ex21/script.py to enable and disable various calculation steps. Setting everything to True reruns the whole exercise and builds the output.

Because of python packaging structure you need to start the scripts from the project folder e.g.

python3 tutorial.py tut7_ex21

Requirements

Python:

• numpy
• matplotlib
• lxml

Other:

• fleur

older tutorials: tut5-tut7

Requires module load ipython3 on CLAIX for the python packages numpy, matplotlib.

The python-script starts bash-shells which then call the programs fleur and inpgen, so make sure they are available after loading ~/.bashrc.

Usage: ipython3 script.py or import to manually call various stages of the exercise.

To reduce initial download size, consider a shallow clone:
git clone --depth 1 https://git.rwth-aachen.de/rwth5/tutorialdft.git.

Status of Exercises

• Tutorial 5: 20.11.2019 , Density of states
  • Exercise 1.1: slightly old python code
  • Exercise 2.1: done
• Tutoiral 6: 04.12.2019, Force relaxations and thin films
  • Exercise 1.1: TBD
  • Exercise 2.1: TBD