JTH PAW atomic datasets table - v1.0
On this page you can find files containing PAW atomic datasets for ABINIT.
Although the PAW atomic datasets present on this page have been carefully tested, they are provided without warranty.
Users should test them adequately before using them in their applications.
The atomic datasets files are provided in XML format according to
PAW-XML specifications,
allowing sharing them among multiple codes. ABINIT can read them from version 7.6.
Please consult (and cite) this
paper
(Computer Physics Communications 185, 1246 (2014)) for full details on the design criteria and testing procedure.
Full details on the JTH v1.0 PAW atomic dataset can be found in these
notes.
Clicking on a green cell in the periodic table will bring you into a directory corresponding to the selected chemical element.
The size of a dataset file may vary between 500 kB and 1 MB.
GGA-PBE datasets
LDA-PW datasets
Download the entire dataset table:
LDA,
PBE
Last modification : september 15, 2014
