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 your own.
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.

 

 


Pre-built PAW atomic data

Are you looking for PAW atomic data for a specific material?
You are advised to follow the procedure below:

Warning !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...

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...

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.

 

 

PAW atomic data

ABINIT table
Recommended atomic data

From USPP code

AtomPAW table
From PWPAW code

PAW datasets produced by experienced ABINIT users

Old table
old atomic data (before may 07), for tests only