Use at own risk !
Atomic data should always be tested in well-known situations, before using them for
predictions ...
| Those atomic data have been produced specifically for Abinit. They have been tested by their authors. They are recommended for use, although they have to be tested again by users... |
|
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... Note: datasets named "mod" correspond to atomic data, originally generated with GGA-PW91 exchange-correlation functional, translated in GGA-PBE. |
| These datasets are contributions from experienced users of ABINIT; in case you had questions, please contact directly the author of the PAW dataset mentioned in the README file present in the folder of the atomic species. |
| AtomPAW is a PAW atomic data generator directly related to PWPAW code. The atomic data provided have been tested with PWPAW and have been built for that purpose. They are expected to give good physical results when used with Abinit; but they can have a different behaviour when looking at convergences and accuracy. |