• Legacy Library

    This distribution contains a library of pseudopotentials that have been generated by members of the Vanderbilt group or contributed by members of the wider user community. The current status of the library is summarized as follows.

    Ultrasoft Pseudopotentials
    Not Available

    Clicking on an element will take you to a directory-tree view of the library contents for that atom.

    Note that what is posted is not the pseudopotential datafile itself, but the input files needed to generate the pseudopotential. Thus, to obtain even one pseudopotential datafile, you have to download and install the package and run the generation procedure for the atom of interest. However, the package has been designed so that this is easy to do.

    Disclaimer: The pseudopotentials that have been contributed to this library are provided without any guarantee, explicit or implicit, as to their quality or transferability. Users must accept responsibility for testing the potentials adequately before using them in applications.

    The library takes the form of a directory tree descending from the main "Work" directory. To browse the current contents of the library, browse the Work directory directly or navigate via the html table above. The highest-level subdirectories have names like "022-Ti" indicating the atomic number and chemical symbol of the atom in question. Lower-level subdirectories follow a naming structure summarized in the Work/README file.

    To generate the potentials, see the directions at AA-QUICK-START. The basic idea is to go to the subdirectories for all the atoms you are interested in and run the recommended sequence of "make" commands ("make; make install; make clean"). This will load a pseudopotential file and a readme file into the Pot/ directory, which will become the active library of potentials.

    Contributions to the library: Users are encouraged to submit their input files to expand our library of available potentials. See AA-SUBMISSIONS for more information about how to do this. Note that the version number (currently 7.3.6) will NOT change just because of additions to the library of input files. Check the LAST-MODIFIED date in the Work directory to see if you have the latest version of the library.

    Special thanks are due to the Center for Atomic-scale Materials Physics (CAMP) at the Technical University of Denmark, and in particular to Lars Bruno Hansen, for kindly providing pseudopotentials corresponding to many of the ones in the DACAPO Library that is distributed as part of the DACAPO package of the CAMP Open Software (CAMPOS) project. The DACAPO Library consists of binary pseudopotential datafiles generated using an earlier version (a7.0.0) of the generation code. They have now been repackaged to be fully consistent with the currect scheme and checked for compatibility with a recent version (uspp-736) of the code before being installed here. These pseduopotentials have been fairly well tested; brief summaries of the tests can be found in the README files here, and more details and graphical information can be found at the at the CAMPOS site. (Currently, as of December 2002, the potentials are mostly generated with PW91 GGA exchange-correlation, but LDA versions will hopefully be forthcoming soon.)