Atomic data files

You may download three types of recommended atomic data files : 

1. Recommended norm-conserving pseudo potentials
2. Recommended PAW atomic data files 
3. Atomic densities

You may download other miscellaneous norm-conserving pseudopotentials :

These include pseudopotentials without non-linear core correction (e.g. for selected XC functionals, like TB09 also called mBJ that has proven to be comparatively the best DFT functional for band gap prediction of solids, see Borlido et al, J. Chem. Theory Comput. 2019, 15, 5069−5079), or pseudopotentials needed to reproduce results obtained in old publications. Please test them carefully before usage.

You may produce your own atomic data files :

To use ABINIT in specific conditions it is recommended to produce your own atomic data sets.

This is the case, for example, if one wants to make simulations in specific thermodynamic conditions, or use specific exchange-correlation functionals, etc...

1. Norm-conserving pseudo potential generators
   • - ONCVPSP
   • - APE
   • - OPIUM
   • - FHI98PP
2. PAW atomic data file generators
   • - AtomPAW atomic dataset generator
   • - USPP atomic dataset generator