PAW atomic data JTH table

 
You can find on this page pre-built data files containing PAW atomic data for ABINIT (v7.4.x+)
Current version of the table : JTH-0.1

 All these PAW datasets of this JTH table have been generated by F. Jollet, M. Torrent and N. Holzwarth with ATOMPAW 3.1.0.2 .

They have been validated in ABINIT against all-electron calculations using the delta package.

 The results are published here.

The Δ-factor (resp. Δ1-factor) factors have been calculated for each element.

Curent average values of these indicators:

Δ=0.4 meV
Δ1=0.9 meV

 

Right now, only GGA-PBE datasets are provided; LDA datasets coming soon...
All the datasets are in XML format according to specifications making them readable by several codes.

 
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

Legende

 

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. 

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

Last modification : september 26, 2013