Write first round of tutorials

[flokno]

Guidelines for the tutorials

• pick easiest non-trivial example from your work
• briefly sketch the scope of the tutorial:
  • What are the goals?
  • What's the general workflow?
  • What are the specific steps?
  • What is the outcome of the workflow and what postprocessing steps need to be performed?
• check in input files
• document the steps you need to perform to get some output files
• possibly document some extra steps for postprocessing
• document possible errors and hickups
• document errors and sources of misunderstanding in the
• keep it simple!
• don't re-invent the wheel, point to existing documentation, e.g., here
• don't spend more than 1h tops for the first draft

Software that can be used

• TDEP binaries
• Makefile
• gnuplot
• bash and python scripts
• anything else needed? Weigh in the overhead costs

Topics

• Basics

  • how to use the binaries
  • band structures
  • ...

• Lineshape

• Thermodynamics

  • sampling
  • Free energies
  • Quasi-(effective)-harmonic approx. for lattice expansion?
  • via volume-temperature grid

• Thermal conductivity

• Raman

• supercell convergence?

Who writes which tutorial?

• [ ] 00 Basics: http://ollehellman.github.io/page/workflows/minimal_example_1.html : @johkl
• [ ] 02 Thermodynamics for fixed volume : @OrbitalC
• [ ] 03 Thermodynamics for fixed pressure : @ollehellman
• [ ] 04 Thermal conductivity : @RobertaFarris93
• [ ] 05 Spectral thermal conductivity: @jpabatista
• [ ] 06 Raman: @flokno