Overview

DFT-raMO analysis occurs in multiple steps. First, a DFT package is used to generate the crystal orbitals of the system. Then DFT-raMO.jl imports the information and reads a YAML file that contains user-defined instructions for the analysis. DFT-raMO.jl will then execute the analysis sequentially, using the crystal orbitals as a basis set to generate MO-like functions (raMOs). These raMOs can be quickly assessed through the $P_{sphere}$ metric and inform the user on the validity and viability of the proposed bonding states.

Jump to:

• DFT calculations
• The Instructional YAML file
  • LCAO sites file
  • Keys for the Instructional YAML

Running DFT-raMO

After configuring the basic input file, ensure that you are in your working directory, which includes the OUTCAR, POSCAR, KPOINTS, and WAVECAR files. Open the Julia REPL.

using DFTraMO
dftramo_run("input.yaml")