CPMD
Car-Parrinello Molecular Dynamics
An ab initio Electronic Structure and
Molecular Dynamics Program
IBM Research Division, Zürich Research Laboratory
Max-Planck-Institut für Festkörperforschung, Stuttgart
January 21, 1997
Send comments and bug reports to hutter@prr.mpi-stuttgart.mpg.de

This manual is for CPMD version 3.0d

 
• Contents
• Introduction
• Installation
  • CRAY Vector Machines
  • CRAY T3D
• Running CPMD
  • Starting a run
  • Stopping a run
  • Files
  • Memory
• Input Description
  • Section &CPMD ...&END
  • Section &SYSTEM ...&END
  • Section &ATOMS ...&END
  • Section &DFT ...&END
  • Section &PROP ...&END
  • Section &BASIS ...&END
• Pseudopotentials
  • Norm-conserving Pseudopotentials
    • Hamann-Schlüter-Chiang-Type
    • von Barth-Car-Type
    • Goedecker-Type
    • Numerical
  • Nonlinear Core Corection
  • Vanderbilt ultra-soft Pseudopotentials
• Input Examples
• Visualization
  • Molecular Dynamics
  • Contour Plots
  • 3-D Plots
• Hints and Tricks
  • Wavefunction Initialization
  • Wavefunction Optimization
  • Kohn-Sham Energies
  • Geometry Optimization
  • Molecular Dynamics
    • Choosing the Nosé-Hoover chain thermostat parameters
  • Properties
    • Choosing the Restart Files
    • Projection of Wavefunctions
    • Population Analysis
    • Dipole Moments
  • Isolated Systems
• References
• About this document ...