Electronic Structure Laboratory

ESLab software


Qbox is a C++/MPI First-Principles Molecular Dynamics code. For further details, see the Qbox home page at qboxcode.org.

XML Schemas

XML Schemas for first-principles simulation are developed to facilitate data sharing and code interoperability. Examples of schemas are available at http://www.quantum-simulation.org

upf2qso: Pseudopotential conversion program

upf2qso is a conversion program that translates norm-conserving pseudopotentials written in the UPF format (defined at http://www.quantum-espresso.org) into the http://www.quantum-simulation.org (QSO) format.
The upf2qso program is part of the Qbox distribution.