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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 ...
1
Juerg Hutter
Tue Jan 21 09:33:34 MET 1997