Paratec 5.1.12 Documentation

Bernd Pfrommer
David Roundy
Young-Gui Yoon
David Raczkowski

November 25, 2003

• 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
      • Files in src/para
      • file in src/macros/fft
      • fft_macros.m4h
      • Tips on porting FFTW
    • How to change paratec
  • Changes in Paratec 5.0
  
  
• Basic paratec usage
  • Entering the crystal structure
  • The job variable
    • Deciding how much to relax
    • Basic molecular dynamics variables
  • Plane wave code parameters
    • Plane wave job
    • Cutoff Energies
    • K-point grid and gaussian smearing
    • Number of bands
    • Pseudopotential (PP) 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 molecular dynamics parameters
  • ensemble type
  • extrapolation methods - for relaxation also
  • Mass of extended system for canonical ensemble
  
  
• Advanced plane wave code parameters
  • Additonal information on basic parameters
    • Plane wave code jobs
    • Kpoint grid
    • Number of bands
  • New functional parameters
    • Exchange correlation functional
    • spin polarized calculations
    • Occupation numbers a.k.a. smearing
    • Options for improved stress
    • simple option for creating super cells
    • External potential
    • Real space nonlocal pseudopotential projectors
    • Number of bands for FFT - Parallelization
  • Methods for minimizing the energy
    • Diagonalization Methods
    • Diagonalization accuracy
    • Number of CG iterations
    • Self-consistent mixing methods
      • Broyden mixing
      • Linear mixing
    • Self-consistent iteration accuracy
    • Screening (inital guess for the charge density)
  
  
• Getting extra outputs and other interesting stuff
  • NMR shift
  • Band structure computation
  • Density of states (DOS)
  • Momentum density
  • GW Interface and Usage
    • GW Interface
    • Example: Si
  • 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
  
  
• Funky extra flags
  • Optimization flags
  
  
• Helpful tools and stuff
  • Paratec Perl Library
  • tools
    • gaussdos
    • bsfix
  
  
• Erratum etc.
  • Known difficulties
  
  
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