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Quick Start

  • Easy Installation
  • Two Quick Examples
  • Brief Introduction of the Input Files

Advanced

  • Advanced Installation Options
  • Running SCF
  • Basis Set and Pseudopotentials
  • Geometry Optimization
  • Molecular Dynamics
  • Accelerate Performance
  • Electronic Properties and Outputs
    • Extracting Band Structure
    • Calculating DOS and PDOS
    • Mulliken Charge Analysis
    • Extracting Electrostatic Potential
    • Extracting Wave Functions
    • Extracting Charge Density
    • Extracting Hamiltonian and Overlap Matrices
    • Extracting Density Matrices
    • Berry Phase Calculation
  • Interfaces to Other Softwares
  • Detailed Introduction of the Input Files

Citing ABACUS

  • How to Cite

Developing Team

  • Development team

Community

  • ABACUS Contribution Guide
  • Contributing to ABACUS
  • Frequently Asked Questions
ABACUS
  • Electronic Properties and Outputs
  • Edit on GitHub

Electronic Properties and Outputs

  • Extracting Band Structure
  • 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_mat_hs
    • out_mat_hs2
    • get_S
    • examples
  • Extracting Density Matrices
  • Berry Phase Calculation
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