Electronic Properties and Outputs

• Extracting Band Structure
• PW screened hybrid NSCF
  • SCF
  • NSCF
  • Verification
• Calculating DOS and PDOS
  • DOS
  • PDOS
• Mulliken Charge Analysis
• Extracting Electrostatic Potential
• Extracting Wave Functions
  • Wave Function in G-Space
  • Wave Function in Real Space
• Extracting Charge Density
• Extracting Hamiltonian and Overlap Matrices
  • out_hsk
    • Native Binary Format
  • out_hsr
    • Text CSR Format
    • Native Binary CSR Format
    • NPZ Format
    • File Structure
    • Precision Control
  • get_s
  • examples
• Extracting Density Matrices
  • Real-space Density Matrix (CSR format)
• Extracting Position Matrices
  • get_s
• Berry Phase Calculation