This is the primary site for the distribution of the ``UltraSoft PseudoPotential'' (USPP) generation code from the group of David Vanderbilt at Rutgers University.
Translations of this page into other languages
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-736. 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.
Thanks to Marc Torrent and Francois Jollet, it is possible to
patch the USPP code so that it generates PAW (projector augmented
wave) potentials readable by
ABINIT.
See
How to build PAW atomic datasets for ABINIT using the USPP generator
for instructions and download links.
Users looking for a library of already-generated pseudopotentials
are suggested to use the
Garrity-Bennett-Rabe-Vanderbilt
(GBRV) Pseudopotential Library
that was developed in 2013 by Kevin F. Garrity, Joseph W. Bennett,
Karin M. Rabe and David Vanderbilt, as described in
"Pseudopotentials for high-throughput DFT calculations,"
Comp. Mater. Sci. 81, 446 (2014)
(
local preprint).
This library was designed and tested for
use in high-throughput calculations which require an accurate,
comprehensive, and computationally inexpensive pseudopotential
library, and it has been tested in many bonding environments.
The library was generated in an attempt to be
1) comprehensive, 2) robustly accurate, and 3) computationally
inexpensive. We have designed the library for a single low plane-wave
cutoff and tested it by comparing to all-electron calculations for a
variety of metallic, ionic, and covalently bonded materials. We find that
the GBRV library gives lattice constants, bulk moduli, and magnetic moments
which are of greater overall accuracy than other comprehensive
pseudopotential libraries, and at comparable or lower computational cost.
While optimized for high-throughput calculations, the pseudopotentials
should be appropriate for many applications.
Legacy library: Previously I had posted a
"Legacy Library" of pseudopotentials that were assembled over
time, mainly be members of the Vanderbilt group, and mainly in the
late 1990s and early 2000s. This library is incomplete, ad-hoc,
and not consistently tested. I no longer recommend using these,
but for backward compatibility the details are still posted
here.
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-736") 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). While earlier
versions of this code package had some limitations as to
which features could be used with ultrasoft potentials,
these limitations have now largely been removed, the
exception being that that computations of third-order
derivatives are still incompatible with ultrasoft
potentials.
JDFTx is a plane-wave density functional code implementing
joint density functional theory [S.A. Petrosyan,
A.A. Rigos and T.A. Arias, J Phys Chem B. 109,
15436 (2005)], which provides an especially suitable
framework for ab initio calculations in electrochemical
contexts, e.g., electronic systems in contact with liquid
environments.
Conversion routines have now been developed for:
Abinit has been revised to implement Projected Augmented Wave
(PAW) descriptions of atoms (which can, roughly speaking, be
considered like "pseudopotentials"). A module named
"USpp2Abinit" allows for the construction of a PAW potential
from a starting ultrasoft pseudopotential generated by the USPP
code. Abinit versions 4.2.1 and higher will have this feature.
For more information, see
In addition, the following proprietary packages are also compatible:
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. It can be downloaded from
http://www.democritos.it/scientific.php.
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, 0233925, 0549198, and 1005838.
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
Conversion to PAW format using USPP2PAW
Pseudopotentials Libraries
Downloads
gunzip uspp-736-0.tgz
tar xf uspp-736-0.tar
rm uspp-736-0.tar
Getting started
Documentation
User community
Archive of earlier versions
Feedback
Acknowledgments and Disclaimer