PAW atomic datasets
Users should test them adequately before using them in their applications.
Please consult (and cite) this paper (Computer Physics Communications 185, 1246 (2014)) for full details on the design criteria and testing procedure.
Clicking on a green cell in the periodic table will bring you into a directory corresponding to the selected chemical element.
- Consult these notes for full details on the JTH v0.2 PAW atomic dataset library validation results.
- The JTH atomic datasets library has been tested by means of the Delta calculation package provided by the CMM group of Ghent University. Δ-value is defined as the root-mean-square energy difference between the equations of state of two codes, averaged over all crystals in a purely elemental benchmark set. On the corresponding webpage, several pseudopotential/PAW codes and dataset libraries are compared with all-electron results performed with the Wien2K code.
- For each PBE atomic dataset in the JTH library (above), the delta-value is provided (relative to Wien2K results).
The JTH atomic data have also been confronted to the GBRV dataset library using part of the benchmark set provided on its web site.
Full details on these comparisons are given in the notes.
- Abinit2XML : A small tool to convert PAW atomic datasets in ABINIT proprietary format into XML-formatted datasets (following the PAW-XML specifications)
- Some other public libraries of PAW atomic datasets (readable by ABINIT) are available: ATOMPAW, GPAW, GBRV, Vlab.
These datasets should be tested carefully before use in ABINIT.
This is the case, for example, if one wants to make simulations in specific thermodynamic conditions, or use specific exchange-correlation functionals, etc...
- AtomPAW atomic dataset generator
AtomPAW is a PAW atomic data generator whose main authors are N. Holzwarth, M. Torrent and F. Jollet.
Since ABINIT v6.8, it is integrated in ABINIT package as a plugin.
Follow the guidelines to generate your own atomic datasets with ATOMPAW .
- USPP atomic dataset generator
USPP is an ultra-soft pseudopotentials generator written by D. Vanderbilt.
It has been patched by M. Torrent and F. Jollet in order to make it produce PAW atomic datasets, either in XML format or in ABINIT proprietary format. Follow the guidelines to generate your own atomic datasets with USPP.
- September 15, 2014
JTH version 0.2 is available. With respect to v0.1, several datasets have been updated, taking into account the comparisons done by the GBRV group.
In addition to Delta calculations (version 0.3 with new all-electron references), all fcc and bcc structures have been compared to all-electron results. Some datasets have also been improved in order to better reproduce magnetic properties of their oxides.
The datasets are provided in the updated XML format. The PAW-XML specifications have been slightly improved following a CECAM meeting organized in Paris in January 2014.
Authors: F. Jollet, M. Torrent (CEA-Bruyères-le-Chatel).
- September 26, 2013
JTH version 0.1 is available. Full details on this first official version of the JTH library are given in this Computer Physics Communications paper, including design procedure, theoretical background and testing thanks to the Delta package.
Note that this is the first ABINIT PAW library published in the PAW-XML format.
Authors: F. Jollet, M. Torrent (CEA-Bruyères-le-Chatel), N. Holzwarth (Wake Forest University).
- December 22, 2006
Some PAW datasets have been added to the "recommended" table.
Contributions from CEA-Bruyères-le-Chatel group.
- September 14, 2005
A brand new set of PAW atomic data is published, using improved versions of the Atompaw2Abinit and USPP2Abinit generators. Now these tools are mature and can produce reference data.
Authors: M. Torrent, F. Jollet (CEA-Bruyères-le-Chatel).
- October 10, 2003
The very first version of the ABINIT PAW dataset library; only few atomic species are available.
The Atompaw2Abinit and USPP2Abinit tools are officially published thanks to a fruitful collaboration with N. Holzwarth and D. Vanderbilt.
All datasets have been generated by M. Torrent, F. Jollet and F. Bottin (CEA-Bruyères-le-Chatel).
Webmaster (this page): M. Torrent