PAW atomic data for ABINIT code

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

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

Are you looking for PAW atomic data for a specific material?
You are advised 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 a few materials are provided, but a group of Abinit users and developers is currently working on it;
Have a look regularly at this table because it is evolving...

• 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 purposes...
The PAW formalism is different from the US pseudopotential one and can induce a different behaviour of atomic data...

• If you did not find what your are looking for, you can look the 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. 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.

• You can also look into User's contributions table.
  This table contains PAW datasets created by experienced ABINIT users. They can be used provided that one checks the README file corresponding to the dataset.

• 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 users 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 that 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 usable by ABINIT.

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