Electronic Structure Laboratory

Qbox home page

Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers. New: Version 1.61.0 now includes Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials. The SG15 collection of ONCV pseudopotentials is available at http://www.quantum-simulation.org. The SG15 potentials were optimized to reproduce all-electron calculations with high accuracy.


The Qbox User Guide describes the main features of the code. The design of Qbox is discussed in the following architecture paper (IBM J. Res. Dev. 52 p.137 (2008)).

The Qbox bugs database describes bugs found in Qbox.

Qbox tools

A set of tools is available for post-processing and visualization of Qbox output.

Qbox list

A forum dedicated to questions regarding Qbox installation and use is available at http://fpmd.ucdavis.edu/qbox-list.

Download Qbox

  • latest release: 1.61.0
  • Download page
  • Trac SVN repository
  • A precompiled executable is available for Mac OS X Mavericks (x86_64). New features, bug fixes and known bugs are described in the release notes. See also the "notes" file in the source directory of the distribution, and the build instructions.