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Day 1 - September, 21st 2009

Opening; introduction to materials modelling

• 09:00 to 09:10 - Welcome
• 09:10 to 09:45

Parallel session: Basic of DFT or NMR spectroscopy

• 09:45 to 10:30
• 10:30 to 11:00 - Coffee Break

Principles of DFT calculations

• 11:00 to 11:45

Geometry optimisation, Molecular dynamics

• 11:45 to 12:30
• 12:30 to 14:00 - Lunch Break

Terminal session

• 14:00 to 18:00 - Exercises

Day 2 - September, 22nd 2009

NMR shielding and J calculations: Theory

• 09:00 to 09:45

GIPAW method (EFG + shielding + J)

• 09:45 to 10:30
• 10:30 to 11:00 - Coffee Break

NMR spectroscopy, level 2

• 11:00 to 11:45

Applications 1 (organic)

• 11:45 to 12:30
• 12:30 to 14:00 - Lunch Break

Terminal session

• 14:00 to 18:00 - Exercises

Day 3 - September, 23rd 2009

Applications 2 (inorganic)

• 09:00 to 09:45

Generation of pseudo potentials

• 09:45 to 10:30
• 10:30 to 11:00 - Coffee Break

Other practical aspects

• 11:00 to 11:45
• 11:45 to 12:30
• 12:30 to 14:00 - Lunch Break

Terminal session: Participants' projects

• 14:00 to 18:00 - Exercises

Day 4 - September, 24th 2009

Presentation of PWSCF (Makefile, compilation, ...)

• 09:00 to 09:45

IR / Raman / other practically related spectroscopies

• 09:45 to 10:30
• 10:30 to 11:00 - Coffee Break

Participants' presentations

• 11:00 to 12:30
• 12:30 to 12:45 - Closing word
• 12:45 to 14:00 - Lunch Break

Terminal session

• 14:00 to 18:00 - Exercises

Departure