Pseudopotential format

Paratec 5.1 has three different formats for pseudopotential input. For all formats the file must reside in chemical_symbol_POT.DAT files. The format is chosen by the line

pp_format                 1 - original format in Fourier space
                          2 - L-W Wang's version of Martins code
                          3 - FHI98PP code

Formats 2 and 3 are in real space and include the atomic pseudowavefunctions. Format 1 is incompatible with the pulay_tf mixing option. Format 3 is the suggested format for new users. Information and source can be found at http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP.

For format 3, this additional keyword information must be given:

begin pseudopotential
pp_data   local PP + 1, occupation of s shell, p shell, d shell
.  for every atom type in the order they appear
..
end pseudopotential

e.g. For GaAs (Ga appearing as the first newtype in the coordinates),

begin pseudopotential
pp_data   1  2.0 1.0 0.0
pp_data   1  2.0 3.0 0.0
end pseudopotential