This is the primary site for the distribution of the ``UltraSoft PseudoPotential'' (USPP) generation code from the group of David Vanderbilt at Rutgers University.
To take a first look at this package and get familiar with its contents, you can browse the latest version in the form of a DIRECTORY TREE.
However, to use the package,
you should download it as described below.
This code is freely distributed under the terms of the GNU GPL
public license. You may use it for your own research purposes, or
pass it on to others for similar use. However, note the following
restrictions:
The Fortran sources in the USPP package start with Release 7.3.3
(uspp-733). Previous versions were distributed by email request only;
the last of these was "a7.3.2". As far as Fortran sources are
concerned, uspp-733 is essentially functionally equivalent to
a7.3.2 (only very minor fixes and cosmetic improvements were made in
going from a7.3.2 to uspp-733).
The main changes in going from a7.3.2 to uspp-733 are a major
renovation of the directory structure, makefiles, and
documentation, and the addition of a library of contributed
pseudopotentials.
See Source/README for a summary of improvements that were made to
the source codes from one release to the next, including those
leading up to the most recent uspp-734. The most detailed information
about the release history can be found in the header comments making
up the first few hundred lines main program runatom.f.
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.
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.
Users are strongly 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 7.3.4) 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-734) 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.)
Each of the links below points to a tarred-and-gzipped archive of
the distribution, listed in reverse chronological order.
The first part of the name (e.g., "uspp-734") refers to the release
of the fortran sources in the Bin/ directory. The last digit
(e.g., "-0") refers to the sequence of updates to such things as
the library of pseudopotentials, the documentation, or the
makefiles.
On most Unix systems, you can unpack the archive by doing something like
If you just want to generate one or more of the pseudopotentials
that are already included in the library, you should find most
of the information you need in
AA-QUICK-START, which
explains how to compile and run the program to generate the
pseudopotential from the library parameter files.
If you are more ambitious and would like to modify an existing
pseudopotential or generate an entirely new one,
see Doc/TUTORIAL.
Note that, by default, the pseudopotential is generated as an unformatted
binary data file as described in Doc/FORMAT.
If necessary, it may be converted to formatted form using the utility program
reform.f in the Utils directory.
The following files may be of some help in getting oriented:
The literature references on ultrasoft pseudopotentials are primarily these:
I am aware of the following open-source codes that can make use of the ultrasoft
pseudopotentials generated by this package:
DACAPO is a portion of the
CAMP Open Software (CAMPOS) project of the
Center for Atomic-scale
Materials Physics (CAMP) at the Technical
University of Denmark. It is a total-energy program based on
density functional theory using a plane-wave basis and Vanderbilt
ultrasoft pseudopotentials. The program performs self-consistent
calculations for both Local Density Approximation (LDA) and various
Generalized Gradient Approximation (GGA) exchange-correlations
potentials. It may perform molecular dynamics and structural
relaxations and may be compiled for seriel as well as parallel
execution on many hardware platforms.
The DACAPO distribution contains a
library of ultrasoft pseudopotentials covering most of the
periodic table, generated using an earlier version a7.0.0 of
this package. However, the DACAPO Library focuses on providing
the pseudopotentials themselves in binary form, rather than
the generation input files. The latter are now provided
here for many elements in the
DACAPO library. For more information, see
above.
PWSCF (Plane-Wave Self-Consistent Field) is a set of programs for
electronic structure calculations within density-functional theory
and density-functional perturbation theory, using a plane-wave
basis set. The primary authors are S. Baroni, S. de Gironcoli,
A. Dal Corso, and P. Giannozzi. It supports several flavors of
norm-conserving pseudopotentials and two flavors of ultrasoft
ones (see
here; "vdb"
indicates compatibility with the present package, while "RRKJ3"
is a different format). Note, however, that several features
of the code (effective charges, dielectric tensors,
electron-phonon coefficients, third-order derivatives) are
currently only compatible with norm-conserving
pseudopotentials. On the other hand, the computation of phonon
dispersion relations does support ultrasoft potentials.
The CPMD code is a plane-wave pseudopotential implementation
of density-functional theory, particularly designed for
ab-initio molecular dynamics. Its first version was developed
by Jurg Hutter at IBM Zurich Research Laboratory starting from
the original Car-Parrinello codes. The current version 3.5
is copyrighted jointly by IBM Corp and by Max Planck
Institute, Stuttgart, and is distributed free of charge to
non-profit organizations. I supports both norm-conserving and
ultrasoft pseudopotentials.
Commercial software available from Accelrys (previously
Molecular Simulations Inc). A general-purpose
conjugate-gradient plane-wave pseudopotential code.
Includes its own library of uspp-73X-compatible ultrasoft
pseudopotentials.
The CUSP (Conjugate-gradient UltraSoft Pseudopotential) package
was developed in the group of D. Vanderbilt in the early 1990s
and has been used over the years by some members of Vanderbilt's
group and by several collaborators. It is a total-energy and force
program specialized for efficient use of ultrasoft pseudopotentials
and for application to insulators. The current most recent general
release is cusp5.6.1. Contact
dhv@physics.rutgers.edu
for further details or to inquire about access.
This code is currently in use by the group of R. Car at Princeton
University. In addition to norm-conserving pseudopotentials, it
supports ultrasoft potentials generated by the present package,
or those of the "RRKJ3" form mentioned in connection with PWSCF
above.
Another well-known proprietary code that uses ultrasoft potentials is the
VASP package. However,
VASP uses ultrasoft potentials generated using a somewhat different scheme
from the one implemented here. Thus, pseudopotentials taken from the library
distributed as part of VASP cannot be imported into the above code packages,
and vice versa.
An archive of previous versions of the uspp package
is available here. This could possible be useful in dealing with compatibility
issues associated with potentials generated with earlier versions of the code.
Please send comments or suggestions for improvement to
dhv@physics.rutgers.edu.
This Web page is based in part upon work supported by the US
National Science Foundation under Grants No. 9981193 and 0233925.
Any opinions, findings, and conclusions or recommendations
expressed in this material are those of the author and do not
necessarily reflect the views of the National Science Foundation.
Fortran sources for pseudopotential generation
Library of pseudopotentials
Ultrasoft Pseudopotentials
Available
Not Available
Contributions to the library
Downloads
gunzip uspp-734-0.tgz
tar xf uspp-734-0.tar
rm uspp-734-0.tar
Getting started
Documentation
User community
In addition, the following proprietary packages are also compatible:
Archive of earlier versions
Feedback
Acknowledgments and Disclaimer