Pseudopotentials

Paratec takes 3 different formats for the pseudopotentials. This option is made by an input line such as

pp_format 2 (default= 1)

In all formats the PP file is named e.g. Si_POT.DAT for Si

1 - original format. This gives the ionic pseudopotentials (PP) in Fourier space

2 - Martins code in real space as adapted by L.W. Wang. The atomic pseudowavefunctions (PW) are also included

3 - FHI98PP format. This is the suggested format. It also gives supplies the PP and the PW. The code can be found HERE

For this format one also give the number for the local PP and the atomic occupations for the PW.

The input for GaAs using the l=0 as the local PP is

Begin pseudopotential

pp_data 1 2.0 1.0 0.0

pp_data 1 2.0 3.0 0.0

end pseudopotential

The pp_data statements for each atom must be in the same order as when the atom type are introduced by newtype keyword when entering the atomic coordinates.