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Quick Start
Easy Installation
Two Quick Examples
Brief Introduction of the Input Files
Brief Introduction of the Output Files
Advanced
Advanced Installation Options
Running SCF
Initializing SCF
Constructing the Hamiltonian
Solving the Hamiltonian
Converging SCF
Accelerating the Calculation
SCF in Complex Environments
Spin-polarization and SOC
Basis Set and Pseudopotentials
Geometry Optimization
Molecular Dynamics
Accelerate Performance
CUDA GPU Implementations
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
Detailed Introduction of the Output Files
ABACUS Output File Specification
The running_scf.log file
Interfaces to Other Softwares
PyABACUS
DeePKS
DP-GEN
DeepH
DeePTB
Hefei-NAMD
Phonopy
Wannier90
ASE
PYATB
ShengBTE
CANDELA
TB2J
Detailed Introduction of the Input Files
Full List of INPUT Keywords
The STRU file
The KPT file
Windows One-Click Installer (WSL2 + conda-forge)
Citing ABACUS
How to Cite
Developing Team
Development team
Developers Guide
Basic Tool Classes Design Guide for ABACUS
Community
ABACUS Contribution Guide
Contributing to ABACUS
Lists of continuous integration (CI) actions
Frequently Asked Questions
.rst
.pdf
Detailed Introduction of the Output Files
Detailed Introduction of the Output Files
#
ABACUS Output File Specification
The running_scf.log file
