Paratec 4.1 Online Documentation

Andrew Canning Bernd Pfrommer

May 13, 1998

• Where to find paratec
• How to run paratec
  • Input files
  • Output files
  • How to compile and run on different machines
    • Single-Node RS6000
    • IBM SP2 at Cornell
    • SGI PowerChallenge at NCSA
    • T3E at NERSC
    • DEC Alpha
  • Some performance numbers on various machines
  • The job variable
• Entering the crystal structure
• Relaxing a structure
  • Controlling the relaxation process
  • Pressure
  • Fixing atomic positions
  • Initialization of the inverse of the Hessian matrix
  • Termination of the relaxation
• Setting plane wave code parameters
  • Plane wave code jobs
  • Exchange correlation functional
  • Diagonalization
  • Kpoint grid
  • Number of bands
  • Occupation numbers and gaussian smearing
  • Self-consistent iteration
    • Screening and mixing parameters
    • Broyden mixing
    • Linear mixing
  • Options for improved stress
  • External potential
• NMR shift
• Band structure computation
• Density of states (DOS)
• Momentum density
• Visualization
  • Tensor Data
  • Line plots
  • Visualizing wave functions
  • Visualizing the charge density
  • Plotting the potential
  • Ball and stick model
• Spin polarized calculations and magnetic field
  • Applying a magnetic field
• Reading additional input
• Getting additional output
• Optimization flags
• tools
  • gaussdos
  • bsfix
• Known difficulties
• About this document ...