Tutorial 2

[lionelalexandre]

Tutorial 2: optimisation positions/cell

• optimization of atomic positions (optpos)
• optimization of the cell (optcell)
• optimization of both (optall)
• equation of state starting from optimized cell parameter (for cubic systems)

[lionelalexandre]

TODO (same as Tutorial 1)

• avoid multiple copies of ion files
• automate the loop sh/py file with list of objects to copy
• check if python libs are available before running
• find a way for python to grab environment variables
• add references for each tutorials save in arrays (save space ; no Conquest outputs)
  ++
• Add slab relaxation (dipole correction ?) with fixed layers (eg. W100 surface)
• Compare algorithms (if relevant for some applications)
• FInd a way for VMD to represent properly periodic lattices (that's annoying me a lot...)