Qbox home page

Welcome to qboxcode.org, home of the Qbox first-principles molecular dynamics code.

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 [2017-06-02] Qbox is now available on github at https://github.com/qboxcode

New [2017-03-14] Version 1.63.7 is available. This release includes optimization of the client-server interface. Recent features include the implementation of the B3LYP functional for spin-polarized systems, calculations of the partial charge/spin in atom-centered spheres, use of the Harris-Foulkes functional for the evaluation of the energy during scf iterations, and the option to execute arbitrary commands at regular intervals during MD simulations. Recent new features include applied electric field, enabling simulation in the presence of a finite field and calculations of polarizabilities. Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials were enabled in version 1.62.3.

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 potentials are described in M. Schlipf and F. Gygi, Comput. Phys. Comm. 196, 36-44 (2015) http://dx.doi.org/10.1016/j.cpc.2015.05.011.


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)).

Building Qbox

build instructions.

Qbox tools

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

Qbox output format

Qbox output conforms to the XML Schema described at http://www.quantum-simulation.org. This format is supported by the NOMAD repository https://repository.nomad-coe.eu

Qbox forum

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


Qbox development is currently supported by the DOE Midwest Integrated Center for Computational Materials. Previous support was provided by the U.S. Department of Energy, Office of Basic Energy Sciences under grant DE-SC0008938.