DoD-Planewave: A General Scalable Density Functional Code

DoD Planewave is one component of the CCM-1 (Density Functional Methods for Materials) Project. The other main component is ACRES: a scalable real space adaptive grid package for materials.

DoD Planewave Version 2.02 is now available for Alpha Testing. Version 2.02 incorporates all the capabilities of Version 1.02 plus:

• Automatic Geometry Optimization using Density Functional Forces.
• First Principles Molecular Dynamics for Metals and Insulators.
  • Verlet Dynamics
  • Leap-Frog Dynamics
  • Predictor-Corrector Dynamics
• Improved Error Messages and Documentation.
• Performance Enhancements.

Recent DoD Planewave Software Trouble Reports are Available on this Server.

SPCGRP files for some lattices are provided via a link on this web site. Additional information on crystal lattices is available on this server.

DoD Planewave is free of charge. Source code is provided. Contact (D.J. Singh (Privacy Advisory)) for access. Users of the ASC hpc machines may may alternately copy DoD Planewave 1.01 from the directory ~singh/install.v101. DoD Planewave 1.02 is in ~singh/install.v102. The pseudopotential library is in the directory ~singh/library.

The present implementation of DoD-Planewave is a scalable code designed for the IBM SP2 and SGI Origin 2000 architectures. Source code writen in Fortran 77 with MPI calls is provided. The current implementation calculates self-consistent electronic structures, total energies and forces within the local density approximation. DoD Planewave treats metals, insulators and semiconductors, including magnetic materials.

WARNING: DoD-Planewave is prerelease ALPHA Test software. Please report any bugs, glitches or other problems to singh@dave.nrl.navy.mil (Privacy Advisory)

This software and any accompanying documentation are released "as is." The U.S. Government makes no warranty of any kind, expressed or implied, concerning this software and any accompanying documentation, including without limitation, any warranties of merchantability or fitness for a particular purpose. In no event will the U.S. Government be liable for any damages, including any lost profits, lost savings, or other incidental or consequential damages arising out of the use, or inability of use, of this software or any accompanying documentation, even if informed in advance of the possibility of such damages.

The following forms allow the construction of input and dimension (include) files needed to run DoD Planewave.