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When You're Feeling Lost

The two most important outputs of any simulation are 1) the total energy and 2) the relaxed structure!

General Computational Stuff

• Unix Guide

• Using QUEST

• Computational research

• Shell Scripting

Classical Methods

• GULP input

• GULP output

• LAMMPS input

• LAMMPS output

• FAQ

Density Functional Theory

• • Guide to PWSCF (adapted from G. Ceder and N. Marzari's 3.320 course at MIT)

  • General FAQ (partly adapted from above)