SeqQuest Analysis Tools

This page provides a description of some of the analysis tools and utility codes available for use with Quest. The tool set for Quest is not extensive, not that well organized, but is actively being developed. The following describe the principal tools currently available in some form:

  • band structure – compute band structure for 3D bulk crystals
    Done with SeqQuest itself, acting as its own post-processor.
  • PROP1E – Mulliken populations, density of states, projected density of states
    Principal author: Art Edwards (AFRL)
    Required data: complex (requires Quest input file, several Quest output files, and user input), see PROP1E user guide
  • QGRIDS – obtain grid quantities (electron density, electrostatic potential)
    Interactive, menu-driven means to output grid fields for, e.g., plotting
    Required data: ".grd0" and ".grd" file from Quest job
  • OUTPOST – generates input for MOLDEN/JMOL molecular visualization
    Required data: ".hist" file from Quest job
  • BONDS – n.n. distance analysis, atom coordination analysis
    Required data: Quest main input file, Quest ".geom" file
  • RINGS – ring statistics analysis
    Required data: Quest main input file, Quest ".geom" file
  • CELLS – generates larger supercells from primitive unit cells
    Required data: interactive user input