Contents

• How to get and run paratec
  • Where to find paratec
  • How to run paratec
    • Input files
    • Output files
    • How to compile and run on different machines
    • Some tips on porting paratec
    • Some performance numbers on various machines
    • How to change paratec
  • Changes in Paratec 5.0
  
  
• Basic paratec usage
  • Entering the crystal structure
  • Relaxing the crystal
    • The job variable
    • Deciding how much to relax
  • Plane wave code parameters
    • Plane wave job
    • Cutoff Energies
    • K-point grid and gaussian smearing
    • Number of bands
    • Pseudopotential format
  • Congratulations!
  
  
• Advanced relaxation parameters
  • Specifying the crystal structure
    • Inversion and symmetry
    • Specifying an initial strain
  • Relaxing a structure
    • Controlling the relaxation process
    • Pressure
    • Constraining the relaxation
    • Initialization of the inverse of the Hessian matrix
  
  
• Advanced plane wave code parameters
  • Plane wave code jobs
  • Exchange correlation functional
  • Diagonalization Methods
  • Diagonalization
  • Kpoint grid
  • Number of bands
  • Occupation numbers and gaussian smearing
  • Self-consistent mixing methods
  • Self-consistent iteration
  • Options for improved stress
  
  
• Getting extra outputs and other interesting stuff
  • External potential
  • NMR shift
    • Additional Files
    • NMR options
    • Running NMR jobs
    • Calculating the induced current
  • NMR shift
  • Band structure computation
  • Density of states (DOS)
  • Momentum density
  • GW Interface and Usage
    • GW Interface
    • Example: Si
  • Visualization
    • Tensor Data
    • Line plots
    • Slice 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
  
  
• Funky extra flags
  • Optimization flags
  
  
• Helpful tools and stuff
  • Paratec Perl Library
  • tools
    • gaussdos
    • bsfix
  
  
• Erratum etc.
  • Known difficulties
  
  
• About this document ...