- 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.
Note : The
size
of
the file may vary between 100 kB and 500 kB.
- Last modification : january 6th 2009