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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.

 

New : a full table of validated PAW atomic data validated against all-electron calculations. !

 

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.

 

Clicking on a highlighted element in the periodic table will bring you into a directory corresponding to the selected chemical element.
Browse down the sub-directories and start a download procedure that will transfer a text file containing PAW atomic data.

 

Periodic table

Légende

 

Note : The size of the file may vary between 100 kB and 500 kB.

 

 

 


Generating PAW atomic data for ABINIT

 

 

We strongly recommend that users produce their own PAW atomic data.

 

  • AtomPAW atomic data generator
AtomPAW is a PAW atomic data generator initially written by N. Holzwarth directly related to PWPAW code.
From ABINIT v6.8, it is integrated in ABINIT package as a plugin.

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.

 

For experts: a comparison between AtomPAW and USPP input files.

 


Last modification : september 30th 2013