PAW atomic data for ABINIT code
You can find on this page pre-built
data files containing PAW atomic data for ABINIT (v5.4.x+) and utilities to produce
The PAW atomic data present on this page are provided without
Users must carefully test them
adequately before using them in their applications.
PAW atomic data
Are you looking for
PAW atomic data for a specific material?
You are advised to
follow the procedure below:
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...
if needed, you can
download atomic data from USppPAW
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
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
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
PAW atomic data for ABINIT
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
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
is an ultra-soft pseudopotentials generator written by D.
A patch (USpp2Abinit)
has been written to make it produce atomic data files directly usable
can find here all that you need
to generate your own atomic data files using USPP.
- Last modification : may 11th 2010