Download these files

Lecture slides

Important things to do at the start of the course

Practice (mainly self-practice)

  • Understand how will you do calculations: GUI vs scripting, local vs remote computing, providing program input (geometry, keywords, additional files)
  • Geometry file formats: XYZXYZ with topologyCIF
  • Creating and exploring geometry:
    • (Optional) Molecular builder (Avogadro): create CH4, CH3-CH3, rotate dihedral, phenol, Si
    • Create CH4 molecule by editing xyz-file in a text editor
    • Explore the symmetry of CH4 molecule: fundamental domain, generators (see Point group tables)
    • Create CH4 molecule in a supercell by editing cif-file in a text editor (use full and partial symmetries, see Space group tables and Bilbao Crystallographic Server)
    • Create Si crystal by editing cif-file in a text editor
    • More about xyz-format: movies (biphenyl_100ps), vibrations (CH4_vib), isosurfaces (C6H6), export (POV-Ray), scripting (dipole vector)


  • Background literature if needed
  • Fundamentals of materials science if needed: Lectures from Materials Chemistry couse