PAW JTH v1.1 table

JTH PAW atomic datasets table - v1.1

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 v1.1 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 and LDA-PW datasets

JTH PAW atomic datasets periodic table

Current version of the library : JTH - v1.1

Quality indicator (comparison to all-electron data using delta package v3.1):
Δ-value=0.4 meV, Δ₁-value=1.0 meV

Consult these notes for full details on the JTH v1.1 PAW atomic dataset library validation results.

Download the entire dataset table: PBE, LDA

Release notes

March 12, 2018
JTH version 1.1 is available. Compared to v1.0 version, the following changes have been made: The datasets of the following species have been slightly changed: H, Li, Si, Cu, Zn, Ga, Cd, Sb, Lu, Os, Ir and Bi.
These changes have been made to improve numerical stability (instability was generally due to big ratios between the amplitude of projectors and the amplitude of wavefunctions). The delta calculation package v3.1 has been used to validate these new atomic datasets against AE references.
Following GBRV test suite, we have calculated the structural parameters for fcc, bcc, rocksalt, perovskite, half -heusler and zinc-blende structures.
All results can be found in these notes.
These results are very similar to those of the JTH-v1.0 table.
We obtain the mean values (plane-wave cut-off: 20 Ha): Δ=0.44 meV, Δ₁=1.03 meV. Authors: F. Jollet, M. Torrent (CEA-Bruyères-le-Chatel).

Last modification : march 12, 2018