User Guides

This page provides descriptions of how to set up input files and run the Quest program. The first-time user of the code will benefit most by beginning with the Tutorials. The Tutorials go through a step-by-step process of constructing a sequence of examples — fully valid input files — that show how to activate and use various features of the code and also show how to use the flexibility of the input format to make manipulating the input files easier. The Job Manual gives a brief description of what is needed to run a job, and provides an example (csh) job script that actually runs a Quest job, which a user could adapt for their purposes.

• Input Reference Manual
  • Detailed description of input options
    • command options
    • setup phase data
    • van der Waals corrections
    • run phase data
    • band structure data
    • molecular dynamics – MD
    • geometry relaxation
    • cell optimization
    • NEB transition state finder
• Analysis tools and utility codes
  • PROP1E: Mulliken populations and pDOS
• Input Tutorials and Examples
  • Detailed sequences of working examples input files
    • Molecule Tutorial
    • Slab Tutorial: CO/Ru(0001)
    • Bulk Tutorial: GaN
    • NEB Tutorial: finding transition states
    • Band structure example
    • Sample (bulk) symmetry definitions
• Job Manual
  • Description of how to set up and run a Quest job
• Quest Files Reference Manual
  • Description of the contents of working files used/generated in a Quest calculation.