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Car-Parrinello Molecular Dynamics, IBM Research Division, Zürich Research Laboratory, Max-Planck-Institut für Festkörperforschung, Stuttgart

The code is a parallelized plane wave/pseudopotential implementation of density functional theory (DFT), particularly designed for ab-initio molecular dynamics. The methods used in CPMD allow to determine accurately and without adjustable parameters the static and dynamical properties of solids, liquids and disordered systems. CPMD is distributed and developed by the CPMD consortium which has been established in 2001. CPMD is copyrighted by IBM Corp. and MPI Stuttgart.

The program Cpmd2cube, created by Walter Silvestri with further updates and rewrites from Ari P. Seitsonen, Mauro Boero and Axel Kohlmeyer creates a pdb file and a gaussian cube file from density/wannier file as produced by CPMD.


  • Version:

    • JUQUEEN: 3.15.3
    • JURECA: 4.1


Contact: Annika Hagemeier