PAW atomic data for ABINIT code

The PAW atomic data present on this page are provided without any guarantee.

Users must carrefully test them adequately before using them in their applications.

You are looking for PAW atomic data for a specific material !
You are adviced to follow the procedure below:

• First, have a look in the main ABINIT PAW atomic data table.
  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...

Note: content of this atomic data table is a work in progress; for the time being, only few materials are provided, but a group of Abinit users and developpers is currently working on it;
Have a look regulary on this table because it is evolving...

• If you do not find what your are looking for in the main table, you can look into AtomPAW table provided by N. Holzwarth and coworkers.
  This table is directly downloadable from AtomPAW website.

AtomPAW is a PAW atomic data generator  directly related to PWPAW code. Provided atomic data have been tested with PWPAW and are 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.

• Then, if needed, you can download atomic data from USppPAW table.
  They have been directly produced from D. Vanderbilt USPP package.

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 are given for testing purpose...
PAW formalism is different from US pseudopotential one and can induce a different behaviour of atomic data...

• Finally, for testing purpose only, atomic data that were present on the web site before may 2007 can still be downloaded;
  they have been generated by old versions of atomic data generator (with some inaccuracies) and can only be used to reproduce an old behaviour of Abinit.

PAW atomic data

We strongly recommend that user produce their own PAW atomic data.
For this purpose, they have to use one of the following "generators":

• AtomPAW atomic data generator

AtomPAW is a PAW atomic data generator written by N. Holzwarth directly related to PWPAW code.
A converter (AtomPAW2Abinit) has been written to produce atomic data files directly useable by ABINIT.

You can find here all what you need to generate your own atomic data files using AtomPAW.

• USPP atomic data generator

USPP is an ultra-soft pseudopotentials generator written by D. Vanderbilt.
A patch (USpp2Abinit) has been written to make it produce atomic data files directly useable by ABINIT.

You can find here all what you need to generate your own atomic data files using USPP.