Qbox home pageQbox 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.
DocumentationThe 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.
The Qbox bugs database describes bugs found in Qbox.