- USPP-PAW atomic data for ABINIT code
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."
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.
Note : The size of the file may vary between 100 kB and 500 kB.
- Last modification : january 6th 2009
ABINITv6.2.3 Production release
