Input File Keywords

Two scripts use input files in Nanoworks:

• dftsolve - main DFT calculations

• mdsolve - molecular dynamics (MD) calculations

• mlsolve - machine learning calculations

The keyword documentation is split into separate pages for clarity.

Keyword Reference

• dftsolve Keyword List
  • General Keywords
  • Geometric Optimization Keywords
  • Electronic Calculations Keywords
  • Phonon Calculations Keywords
  • Optical Calculations Keywords
• mdsolve Keyword List
  • General Parameters
• mlsolve Keyword List
  • General Parameters
  • Optimization Parameters
  • Output Control