Tutorials

Added note: the code was recently used in the Theory Winter School hosted by the National High Magnetic Field Laboratory. See https://nationalmaglab.org/news-events/events/2017-theory-winter-school. The lecture and handson notes can be downloaded here (https://nationalmaglab.org/images/news_events/searchable_docs/winterschool/2017/talk_lanata.pdf).

• Single-band Bethe lattice
• Checkboard lattice
• \(\alpha\)-Ce with spin-orbit interaction
• \(\alpha\)-Fe with ferromagnetic calculation
• DFT batch calculations
  • step 0: get the cif structure file
  • step 1: initialize and run the minimal volume point
  • step 2: update struct file in the template directory
  • step 3: create a list of volume samples
  • step 4: batch initialize the jobs
  • step 5: run a series of lapw calculations
  • step 6: save the lapw calculations
  • step 7: energy-volume curve from lapw
  • step 8: adding spin-orbit interaction
• DFT+G batch calculations
  • step a: initialize one calculation at the minimal volume point
  • step b: batch initialize DFT+G jobs
  • step c: run a series of DFT+G calculations
  • step d: save the DFT+G calculations
  • step d: energy-volume curve from DFT+G