Periodic Table of the Elements for PAW Functions (>2013)
The bulk of the development and testing of the new datasets was accomplished during the summer of 2013 by a team of students using the MODKKRJ and EXPLORE capabilities of version 4.0+ of ATOMPAW. We divide the database into two parts labeled "small core" and "large core" sets. In general the "small core" sets include more bound states in the basis and are more accurate for highly ionic materials, while the "large core" sets include only the states which are chemically valence states in the basis and therefore result in less costly calculations. User feedback and contributions are welcome.
Small core datasets
Large core datasets
It has been approximately 5 years since we last made a concerted attempt to update our database of PAW functionals. In collaboration with several other groups, a number of improvements have been made to the atompaw code and dataset generation process. Our previous philosophy was that every new materials project should start with the generation and testing of the necessary atomic dataset generation. However, it is clear that the availablily of libraries of tested atomic datasets can expedit the first steps of a new materials project. We stress that it is always necessary to test the atomic datasets for each new materials study, even those obtained from a dataset library.
During this time, several other groups have developed public libraries of PAW functions. The ones that we know about are listed below:
- GBRV at Rutgers University
- GPAW from CAMP and the Technical University of Denmark
- PSLibrary from THEOS @EPFL in Switzerland
- quantum espresso
- PDF file of Marc Torrent's usersguide (slightly updated).
- Information about some of the new features of ATOMPAW V4.0.
- PDF file of Cameron Kates' userguide to EXPLORE function of atompaw code.
- C++ program ParameterExplore.cpp and README file
- Shell scripts for plotting logarithmic derivatives and wave functions Both "normal" (non explore) and "explore" versions can be useful.