USPP-PAW atomic data for ABINIT code
Following PAW atomic data have been directly produced from USPP package.

They are compatible with Abinit 5.4.x versions and later.
USPP is an ultrasoft pseudopotential generator. Users have to be aware that PAW atomic data provided in the present table are directly converted from USPP ones, without any change.
They have to be carefully tested: PAW formalism is different from US pseudopotential one and can induce a different behaviour of atomic data...
Please note that D. Vanderbilt USPP files are distributed with the following disclaimer:
"The pseudopotentials that have been contributed to this library are provided without any guarantee,
explicit or implicit, as to their quality or transferability. Users must accept responsibility for testing
the potentials adequately before using them in applications."

Note: some directories are named *-*-*-mod; they correspond to atomic data, originaly generated with GGA-PW91 exchange-correlation functional, translated in GGA-PBE.

 

Use at own risk !
Atomic data should always be tested in well-known situations, before using them for predictions ...

Clicking on a highlighted element in the periodic table will bring you into a directory corresponding to the selected chemical element.
Browse down the sub-directories and start a download procedure that will transfer a text file containing PAW atomic data.

Periodic table

Légende 


Note : The size of the file may vary between 100 kB and 500 kB.

Last modification : january 6th 2009