Graduate Module - First Principles Materials Modelling

Practical Sessions

1. Electronic ground state calculation
   • Support files for electronic ground state practical
2. Band structure and DOS calculation
   • Support files for band structure practical
3. Geometry optimization
   • cif2cell manual
4. Molecular Dynamics
   • Support files for MD practical
5. NMR
   • Support files for NMR practical
6. Phonons
   • Support files for phonons practical
7. DOS, PDOS, EELS and JDOS
   • Support files for DOS and EELS practical
8. Beyond DFT
   • Support files for 'beyond DFT' practical

CASTEP documentation

• castep.org website
• CASTEP parameter keywords guide
• CASTEP cell keywords guide
• Materials Studio CASTEP guide